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Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References enzymes (1) Show 1 protein XML

Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:38:02 UTC

Update Date

2022-03-07 02:52:37 UTC

HMDB ID

HMDB0030626

Secondary Accession Numbers

HMDB30626

Metabolite Identification

Common Name

Castacrenin B

Description

Castacrenin B belongs to the class of organic compounds known as hydrolyzable tannins. These are tannins with a structure characterized by either of the following models. In model 1, the structure contains galloyl units (in some cases, shikimic acid units) that are linked to diverse polyol carbohydrate-, catechin-, or triterpenoid units. In model 2, contains at least two galloyl units C-C coupled to each other, and do not contain a glycosidically linked catechin unit. Castacrenin B is an extremely weak basic (essentially neutral) compound (based on its pKa). Outside of the human body, castacrenin b has been detected, but not quantified in, nuts. This could make castacrenin b a potential biomarker for the consumption of these foods.

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI


  Mrv0541 02241218452D          

 44 50  0  0  0  0            999 V2000
   -1.8295    0.8400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8295    0.0144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1166   -0.3984    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4039    0.0144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4039    0.8400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1166    1.2501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3062    1.2501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3062    2.0716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4039    2.4788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1166    2.0716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3130   -0.3984    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8295    2.4885    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4039    3.3046    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0203    2.4844    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8391    1.2433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8391    0.4177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5518    0.0048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2661    0.4177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2661    1.2433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5518    1.6533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1221    0.0048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1221   -0.8207    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8391   -1.2364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5518   -0.8207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2661   -1.2336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9788   -0.8207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9788    0.0048    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8391   -2.0661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5518   -2.4789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2661   -2.0661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5518    2.4788    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9788    1.6561    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6958   -1.2336    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1221   -2.4789    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5518   -3.3046    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4094    0.4177    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5463    1.2529    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2661    0.8400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2661    0.0144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5463   -0.4011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9801    1.2529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5794   -1.2597    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9830   -0.3984    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6958    0.8400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  1  0  0  0  0
  1 37  1  0  0  0  0
  2  3  1  0  0  0  0
  2 40  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4 11  2  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  6 10  1  0  0  0  0
  7  8  2  0  0  0  0
  7 15  1  0  0  0  0
  8  9  1  0  0  0  0
  8 14  1  0  0  0  0
  9 10  2  0  0  0  0
  9 13  1  0  0  0  0
 10 12  1  0  0  0  0
 15 16  2  0  0  0  0
 15 20  1  0  0  0  0
 16 17  1  0  0  0  0
 16 21  1  0  0  0  0
 17 18  2  0  0  0  0
 17 24  1  0  0  0  0
 18 19  1  0  0  0  0
 18 27  1  0  0  0  0
 19 20  2  0  0  0  0
 19 32  1  0  0  0  0
 20 31  1  0  0  0  0
 21 22  1  0  0  0  0
 21 36  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 28  2  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 25 30  1  0  0  0  0
 26 27  1  0  0  0  0
 26 33  2  0  0  0  0
 28 29  1  0  0  0  0
 28 34  1  0  0  0  0
 29 30  2  0  0  0  0
 29 35  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 38 41  1  0  0  0  0
 39 40  1  0  0  0  0
 39 43  1  0  0  0  0
 40 42  1  0  0  0  0
 41 44  1  0  0  0  0
M  END

HMDB0030626
     RDKit          3D
Castacrenin B
 62 68  0  0  0  0  0  0  0  0999 V2000
    0.2209   -0.8712    1.4925 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8120   -0.1394    1.3342 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7049    0.1419    2.3240 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8921    0.8464    2.2103 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1346    1.5244    0.9190 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4055    1.1592    0.4231 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3302   -0.2022    0.1488 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3674   -0.6394   -0.8591 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6606   -0.4091   -0.4528 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5077   -0.9285    1.4656 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9008   -1.1235    1.6116 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0287   -0.0937    2.6075 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0920    0.6242    3.1588 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1643    1.2145   -0.1435 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4075    1.7665   -1.3990 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5197    2.5638   -1.5999 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5344    1.5210   -2.4623 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8074    2.0862   -3.6970 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4180    0.7335   -2.3015 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4466    0.4974   -3.3765 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1923    0.1950   -1.0522 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9767   -0.6413   -0.8470 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9391   -2.0040   -1.0398 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2669   -2.5547   -1.4408 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0725   -2.7956   -0.8383 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9955   -4.1730   -1.0436 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2521   -2.2461   -0.4446 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3534   -2.9248   -0.2367 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4601   -2.3385    0.1422 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5322   -3.0049    0.3438 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5703   -0.9772    0.3544 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7568   -0.3919    0.7548 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8051    0.9691    0.9503 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9881    1.5588    1.3503 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6588    1.7430    0.7429 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7278    3.1198    0.9461 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4749    1.1599    0.3435 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3781    1.8487    0.1382 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2478    1.2819   -0.2445 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1998    1.9698   -0.4367 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1651   -0.0801   -0.4494 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3022   -0.8711   -0.2468 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4397   -0.2076    0.1507 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0593    0.4387    0.0035 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8872    1.6387    3.0158 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1703    2.6480    1.0067 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3385   -0.4881   -0.2785 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1144   -0.2008   -1.8399 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2402   -1.7448   -0.9761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1773    0.1562   -1.0831 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9902   -1.8997    1.3768 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2510   -0.2040    1.8415 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6271   -0.7625    3.3979 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8327    1.5596    3.3636 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6850    2.9582   -2.5148 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1970    1.9227   -4.4662 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2692   -0.0755   -3.2821 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2960   -3.5559   -1.5828 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7876   -4.7775   -0.9097 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6170   -1.0381    0.9017 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7952    0.9717    1.4907 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5803    3.5461    1.2346 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  7 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
  5 14  1  0
 14 15  2  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 17 19  2  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 25 27  2  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 29 31  1  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 33 35  1  0
 35 36  1  0
 35 37  2  0
 37 38  1  0
 38 39  1  0
 39 40  2  0
 39 41  1  0
 41 42  2  0
 42 43  1  0
 21 44  2  0
 44  2  1  0
 12  4  1  0
 44 14  1  0
 41 22  1  0
 42 27  1  0
 43 31  2  0
 43 37  1  0
  4 45  1  0
  5 46  1  0
  7 47  1  0
  8 48  1  0
  8 49  1  0
  9 50  1  0
 10 51  1  0
 11 52  1  0
 12 53  1  0
 13 54  1  0
 16 55  1  0
 18 56  1  0
 20 57  1  0
 24 58  1  0
 26 59  1  0
 32 60  1  0
 34 61  1  0
 36 62  1  0
M  END


  Mrv0541 02241218452D          

 44 50  0  0  0  0            999 V2000
   -1.8295    0.8400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8295    0.0144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1166   -0.3984    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4039    0.0144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4039    0.8400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1166    1.2501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3062    1.2501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3062    2.0716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4039    2.4788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1166    2.0716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3130   -0.3984    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8295    2.4885    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4039    3.3046    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0203    2.4844    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8391    1.2433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8391    0.4177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5518    0.0048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2661    0.4177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2661    1.2433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5518    1.6533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1221    0.0048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1221   -0.8207    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8391   -1.2364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5518   -0.8207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2661   -1.2336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9788   -0.8207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9788    0.0048    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8391   -2.0661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5518   -2.4789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2661   -2.0661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5518    2.4788    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9788    1.6561    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6958   -1.2336    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1221   -2.4789    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5518   -3.3046    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4094    0.4177    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5463    1.2529    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2661    0.8400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2661    0.0144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5463   -0.4011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9801    1.2529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5794   -1.2597    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9830   -0.3984    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6958    0.8400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  1  0  0  0  0
  1 37  1  0  0  0  0
  2  3  1  0  0  0  0
  2 40  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4 11  2  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  6 10  1  0  0  0  0
  7  8  2  0  0  0  0
  7 15  1  0  0  0  0
  8  9  1  0  0  0  0
  8 14  1  0  0  0  0
  9 10  2  0  0  0  0
  9 13  1  0  0  0  0
 10 12  1  0  0  0  0
 15 16  2  0  0  0  0
 15 20  1  0  0  0  0
 16 17  1  0  0  0  0
 16 21  1  0  0  0  0
 17 18  2  0  0  0  0
 17 24  1  0  0  0  0
 18 19  1  0  0  0  0
 18 27  1  0  0  0  0
 19 20  2  0  0  0  0
 19 32  1  0  0  0  0
 20 31  1  0  0  0  0
 21 22  1  0  0  0  0
 21 36  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 28  2  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 25 30  1  0  0  0  0
 26 27  1  0  0  0  0
 26 33  2  0  0  0  0
 28 29  1  0  0  0  0
 28 34  1  0  0  0  0
 29 30  2  0  0  0  0
 29 35  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 38 41  1  0  0  0  0
 39 40  1  0  0  0  0
 39 43  1  0  0  0  0
 40 42  1  0  0  0  0
 41 44  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0030626

> <DATABASE_NAME>
hmdb

> <SMILES>
OCC1OC2C(OC(=O)C3=C2C(O)=C(O)C(O)=C3C2=C3C(=O)OC4=C(O)C(O)=CC5=C4C3=C(OC5=O)C(O)=C2O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C27H18O17/c28-2-5-14(31)19(36)24-23(41-5)12-11(27(40)44-24)8(15(32)18(35)17(12)34)7-10-9-6-3(25(38)42-22(9)20(37)16(7)33)1-4(29)13(30)21(6)43-26(10)39/h1,5,14,19,23-24,28-37H,2H2

> <INCHI_KEY>
JTTVTHBGPVZKHW-UHFFFAOYSA-N

> <FORMULA>
C27H18O17

> <MOLECULAR_WEIGHT>
614.4216

> <EXACT_MASS>
614.05439915

> <JCHEM_ACCEPTOR_COUNT>
14

> <JCHEM_AVERAGE_POLARIZABILITY>
55.27302180142442

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
10

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
6,7,13,14-tetrahydroxy-12-[5,6,12,13,14-pentahydroxy-4-(hydroxymethyl)-9-oxo-3,8-dioxatricyclo[8.4.0.0²,⁷]tetradeca-1(10),11,13-trien-11-yl]-2,9-dioxatetracyclo[6.6.2.0⁴,¹⁶.0¹¹,¹⁵]hexadeca-1(15),4(16),5,7,11,13-hexaene-3,10-dione

> <ALOGPS_LOGP>
1.47

> <JCHEM_LOGP>
0.6171849426666667

> <ALOGPS_LOGS>
-2.11

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
6.044709106594829

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.276465321824516

> <JCHEM_PKA_STRONGEST_BASIC>
-3.664154718489426

> <JCHEM_POLAR_SURFACE_AREA>
290.43

> <JCHEM_REFRACTIVITY>
138.56879999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.73e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6,7,13,14-tetrahydroxy-12-[5,6,12,13,14-pentahydroxy-4-(hydroxymethyl)-9-oxo-3,8-dioxatricyclo[8.4.0.0²,⁷]tetradeca-1(10),11,13-trien-11-yl]-2,9-dioxatetracyclo[6.6.2.0⁴,¹⁶.0¹¹,¹⁵]hexadeca-1(15),4(16),5,7,11,13-hexaene-3,10-dione

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0030626
     RDKit          3D
Castacrenin B
 62 68  0  0  0  0  0  0  0  0999 V2000
    0.2209   -0.8712    1.4925 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8120   -0.1394    1.3342 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7049    0.1419    2.3240 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8921    0.8464    2.2103 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1346    1.5244    0.9190 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4055    1.1592    0.4231 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3302   -0.2022    0.1488 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3674   -0.6394   -0.8591 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6606   -0.4091   -0.4528 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5077   -0.9285    1.4656 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9008   -1.1235    1.6116 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0287   -0.0937    2.6075 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0920    0.6242    3.1588 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1643    1.2145   -0.1435 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4075    1.7665   -1.3990 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5197    2.5638   -1.5999 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5344    1.5210   -2.4623 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8074    2.0862   -3.6970 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4180    0.7335   -2.3015 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4466    0.4974   -3.3765 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1923    0.1950   -1.0522 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9767   -0.6413   -0.8470 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9391   -2.0040   -1.0398 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2669   -2.5547   -1.4408 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0725   -2.7956   -0.8383 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9955   -4.1730   -1.0436 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2521   -2.2461   -0.4446 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3534   -2.9248   -0.2367 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4601   -2.3385    0.1422 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5322   -3.0049    0.3438 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5703   -0.9772    0.3544 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7568   -0.3919    0.7548 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8051    0.9691    0.9503 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9881    1.5588    1.3503 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6588    1.7430    0.7429 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7278    3.1198    0.9461 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4749    1.1599    0.3435 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3781    1.8487    0.1382 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2478    1.2819   -0.2445 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1998    1.9698   -0.4367 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1651   -0.0801   -0.4494 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3022   -0.8711   -0.2468 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4397   -0.2076    0.1507 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0593    0.4387    0.0035 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8872    1.6387    3.0158 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1703    2.6480    1.0067 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3385   -0.4881   -0.2785 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1144   -0.2008   -1.8399 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2402   -1.7448   -0.9761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1773    0.1562   -1.0831 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9902   -1.8997    1.3768 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2510   -0.2040    1.8415 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6271   -0.7625    3.3979 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8327    1.5596    3.3636 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6850    2.9582   -2.5148 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1970    1.9227   -4.4662 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2692   -0.0755   -3.2821 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2960   -3.5559   -1.5828 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7876   -4.7775   -0.9097 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6170   -1.0381    0.9017 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7952    0.9717    1.4907 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5803    3.5461    1.2346 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  7 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
  5 14  1  0
 14 15  2  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 17 19  2  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 25 27  2  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 29 31  1  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 33 35  1  0
 35 36  1  0
 35 37  2  0
 37 38  1  0
 38 39  1  0
 39 40  2  0
 39 41  1  0
 41 42  2  0
 42 43  1  0
 21 44  2  0
 44  2  1  0
 12  4  1  0
 44 14  1  0
 41 22  1  0
 42 27  1  0
 43 31  2  0
 43 37  1  0
  4 45  1  0
  5 46  1  0
  7 47  1  0
  8 48  1  0
  8 49  1  0
  9 50  1  0
 10 51  1  0
 11 52  1  0
 12 53  1  0
 13 54  1  0
 16 55  1  0
 18 56  1  0
 20 57  1  0
 24 58  1  0
 26 59  1  0
 32 60  1  0
 34 61  1  0
 36 62  1  0
M  END

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0      -3.415   1.568   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -3.415   0.027   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0      -2.084  -0.744   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0      -0.754   0.027   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.754   1.568   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -2.084   2.334   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.572   2.334   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.572   3.867   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.754   4.627   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -2.084   3.867   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       0.584  -0.744   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0      -3.415   4.645   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0      -0.754   6.169   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0       1.905   4.638   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0       3.433   2.321   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       3.433   0.780   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       4.763   0.009   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       6.097   0.780   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       6.097   2.321   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       4.763   3.086   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       2.095   0.009   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       2.095  -1.532   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       3.433  -2.308   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       4.763  -1.532   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       6.097  -2.303   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       7.427  -1.532   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0       7.427   0.009   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0       3.433  -3.857   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       4.763  -4.627   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       6.097  -3.857   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0       4.763   4.627   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0       7.427   3.091   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0       8.766  -2.303   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0       2.095  -4.627   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0       4.763  -6.169   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0       0.764   0.780   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0      -4.753   2.339   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0      -6.097   1.568   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      -6.097   0.027   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      -4.753  -0.749   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      -7.430   2.339   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0      -4.815  -2.351   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0      -7.435  -0.744   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0      -8.766   1.568   0.000  0.00  0.00           O+0
CONECT    1    2    6   37                                                  
CONECT    2    1    3   40                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5   11                                                  
CONECT    5    4    6    7                                                  
CONECT    6    1    5   10                                                  
CONECT    7    5    8   15                                                  
CONECT    8    7    9   14                                                  
CONECT    9    8   10   13                                                  
CONECT   10    6    9   12                                                  
CONECT   11    4                                                            
CONECT   12   10                                                            
CONECT   13    9                                                            
CONECT   14    8                                                            
CONECT   15    7   16   20                                                  
CONECT   16   15   17   21                                                  
CONECT   17   16   18   24                                                  
CONECT   18   17   19   27                                                  
CONECT   19   18   20   32                                                  
CONECT   20   15   19   31                                                  
CONECT   21   16   22   36                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24   28                                                  
CONECT   24   17   23   25                                                  
CONECT   25   24   26   30                                                  
CONECT   26   25   27   33                                                  
CONECT   27   18   26                                                       
CONECT   28   23   29   34                                                  
CONECT   29   28   30   35                                                  
CONECT   30   25   29                                                       
CONECT   31   20                                                            
CONECT   32   19                                                            
CONECT   33   26                                                            
CONECT   34   28                                                            
CONECT   35   29                                                            
CONECT   36   21                                                            
CONECT   37    1   38                                                       
CONECT   38   37   39   41                                                  
CONECT   39   38   40   43                                                  
CONECT   40    2   39   42                                                  
CONECT   41   38   44                                                       
CONECT   42   40                                                            
CONECT   43   39                                                            
CONECT   44   41                                                            
MASTER        0    0    0    0    0    0    0    0   44    0  100    0
END

COMPND    HMDB0030626
HETATM    1  O1  UNL     1       0.221  -0.871   1.492  1.00  0.00           O  
HETATM    2  C1  UNL     1      -0.812  -0.139   1.334  1.00  0.00           C  
HETATM    3  O2  UNL     1      -1.705   0.142   2.324  1.00  0.00           O  
HETATM    4  C2  UNL     1      -2.892   0.846   2.210  1.00  0.00           C  
HETATM    5  C3  UNL     1      -3.135   1.524   0.919  1.00  0.00           C  
HETATM    6  O3  UNL     1      -4.406   1.159   0.423  1.00  0.00           O  
HETATM    7  C4  UNL     1      -4.330  -0.202   0.149  1.00  0.00           C  
HETATM    8  C5  UNL     1      -5.367  -0.639  -0.859  1.00  0.00           C  
HETATM    9  O4  UNL     1      -6.661  -0.409  -0.453  1.00  0.00           O  
HETATM   10  C6  UNL     1      -4.508  -0.928   1.466  1.00  0.00           C  
HETATM   11  O5  UNL     1      -5.901  -1.123   1.612  1.00  0.00           O  
HETATM   12  C7  UNL     1      -4.029  -0.094   2.607  1.00  0.00           C  
HETATM   13  O6  UNL     1      -5.092   0.624   3.159  1.00  0.00           O  
HETATM   14  C8  UNL     1      -2.164   1.215  -0.144  1.00  0.00           C  
HETATM   15  C9  UNL     1      -2.408   1.766  -1.399  1.00  0.00           C  
HETATM   16  O7  UNL     1      -3.520   2.564  -1.600  1.00  0.00           O  
HETATM   17  C10 UNL     1      -1.534   1.521  -2.462  1.00  0.00           C  
HETATM   18  O8  UNL     1      -1.807   2.086  -3.697  1.00  0.00           O  
HETATM   19  C11 UNL     1      -0.418   0.733  -2.301  1.00  0.00           C  
HETATM   20  O9  UNL     1       0.447   0.497  -3.376  1.00  0.00           O  
HETATM   21  C12 UNL     1      -0.192   0.195  -1.052  1.00  0.00           C  
HETATM   22  C13 UNL     1       0.977  -0.641  -0.847  1.00  0.00           C  
HETATM   23  C14 UNL     1       0.939  -2.004  -1.040  1.00  0.00           C  
HETATM   24  O10 UNL     1      -0.267  -2.555  -1.441  1.00  0.00           O  
HETATM   25  C15 UNL     1       2.072  -2.796  -0.838  1.00  0.00           C  
HETATM   26  O11 UNL     1       1.996  -4.173  -1.044  1.00  0.00           O  
HETATM   27  C16 UNL     1       3.252  -2.246  -0.445  1.00  0.00           C  
HETATM   28  O12 UNL     1       4.353  -2.925  -0.237  1.00  0.00           O  
HETATM   29  C17 UNL     1       5.460  -2.338   0.142  1.00  0.00           C  
HETATM   30  O13 UNL     1       6.532  -3.005   0.344  1.00  0.00           O  
HETATM   31  C18 UNL     1       5.570  -0.977   0.354  1.00  0.00           C  
HETATM   32  C19 UNL     1       6.757  -0.392   0.755  1.00  0.00           C  
HETATM   33  C20 UNL     1       6.805   0.969   0.950  1.00  0.00           C  
HETATM   34  O14 UNL     1       7.988   1.559   1.350  1.00  0.00           O  
HETATM   35  C21 UNL     1       5.659   1.743   0.743  1.00  0.00           C  
HETATM   36  O15 UNL     1       5.728   3.120   0.946  1.00  0.00           O  
HETATM   37  C22 UNL     1       4.475   1.160   0.344  1.00  0.00           C  
HETATM   38  O16 UNL     1       3.378   1.849   0.138  1.00  0.00           O  
HETATM   39  C23 UNL     1       2.248   1.282  -0.244  1.00  0.00           C  
HETATM   40  O17 UNL     1       1.200   1.970  -0.437  1.00  0.00           O  
HETATM   41  C24 UNL     1       2.165  -0.080  -0.449  1.00  0.00           C  
HETATM   42  C25 UNL     1       3.302  -0.871  -0.247  1.00  0.00           C  
HETATM   43  C26 UNL     1       4.440  -0.208   0.151  1.00  0.00           C  
HETATM   44  C27 UNL     1      -1.059   0.439   0.004  1.00  0.00           C  
HETATM   45  H1  UNL     1      -2.887   1.639   3.016  1.00  0.00           H  
HETATM   46  H2  UNL     1      -3.170   2.648   1.007  1.00  0.00           H  
HETATM   47  H3  UNL     1      -3.339  -0.488  -0.279  1.00  0.00           H  
HETATM   48  H4  UNL     1      -5.114  -0.201  -1.840  1.00  0.00           H  
HETATM   49  H5  UNL     1      -5.240  -1.745  -0.976  1.00  0.00           H  
HETATM   50  H6  UNL     1      -7.177   0.156  -1.083  1.00  0.00           H  
HETATM   51  H7  UNL     1      -3.990  -1.900   1.377  1.00  0.00           H  
HETATM   52  H8  UNL     1      -6.251  -0.204   1.842  1.00  0.00           H  
HETATM   53  H9  UNL     1      -3.627  -0.762   3.398  1.00  0.00           H  
HETATM   54  H10 UNL     1      -4.833   1.560   3.364  1.00  0.00           H  
HETATM   55  H11 UNL     1      -3.685   2.958  -2.515  1.00  0.00           H  
HETATM   56  H12 UNL     1      -1.197   1.923  -4.466  1.00  0.00           H  
HETATM   57  H13 UNL     1       1.269  -0.076  -3.282  1.00  0.00           H  
HETATM   58  H14 UNL     1      -0.296  -3.556  -1.583  1.00  0.00           H  
HETATM   59  H15 UNL     1       2.788  -4.777  -0.910  1.00  0.00           H  
HETATM   60  H16 UNL     1       7.617  -1.038   0.902  1.00  0.00           H  
HETATM   61  H17 UNL     1       8.795   0.972   1.491  1.00  0.00           H  
HETATM   62  H18 UNL     1       6.580   3.546   1.235  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3   44
CONECT    3    4
CONECT    4    5   12   45
CONECT    5    6   14   46
CONECT    6    7
CONECT    7    8   10   47
CONECT    8    9   48   49
CONECT    9   50
CONECT   10   11   12   51
CONECT   11   52
CONECT   12   13   53
CONECT   13   54
CONECT   14   15   15   44
CONECT   15   16   17
CONECT   16   55
CONECT   17   18   19   19
CONECT   18   56
CONECT   19   20   21
CONECT   20   57
CONECT   21   22   44   44
CONECT   22   23   23   41
CONECT   23   24   25
CONECT   24   58
CONECT   25   26   27   27
CONECT   26   59
CONECT   27   28   42
CONECT   28   29
CONECT   29   30   30   31
CONECT   31   32   43   43
CONECT   32   33   33   60
CONECT   33   34   35
CONECT   34   61
CONECT   35   36   37   37
CONECT   36   62
CONECT   37   38   43
CONECT   38   39
CONECT   39   40   40   41
CONECT   41   42   42
CONECT   42   43
END

HMDB0030626
     RDKit          3D
Castacrenin B
 62 68  0  0  0  0  0  0  0  0999 V2000
    0.2209   -0.8712    1.4925 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8120   -0.1394    1.3342 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7049    0.1419    2.3240 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8921    0.8464    2.2103 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1346    1.5244    0.9190 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4055    1.1592    0.4231 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3302   -0.2022    0.1488 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3674   -0.6394   -0.8591 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6606   -0.4091   -0.4528 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5077   -0.9285    1.4656 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9008   -1.1235    1.6116 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0287   -0.0937    2.6075 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0920    0.6242    3.1588 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1643    1.2145   -0.1435 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4075    1.7665   -1.3990 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5197    2.5638   -1.5999 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5344    1.5210   -2.4623 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8074    2.0862   -3.6970 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4180    0.7335   -2.3015 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4466    0.4974   -3.3765 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1923    0.1950   -1.0522 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9767   -0.6413   -0.8470 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9391   -2.0040   -1.0398 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2669   -2.5547   -1.4408 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0725   -2.7956   -0.8383 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9955   -4.1730   -1.0436 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2521   -2.2461   -0.4446 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3534   -2.9248   -0.2367 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4601   -2.3385    0.1422 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5322   -3.0049    0.3438 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5703   -0.9772    0.3544 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7568   -0.3919    0.7548 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8051    0.9691    0.9503 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9881    1.5588    1.3503 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6588    1.7430    0.7429 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7278    3.1198    0.9461 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4749    1.1599    0.3435 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3781    1.8487    0.1382 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2478    1.2819   -0.2445 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1998    1.9698   -0.4367 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1651   -0.0801   -0.4494 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3022   -0.8711   -0.2468 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4397   -0.2076    0.1507 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0593    0.4387    0.0035 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8872    1.6387    3.0158 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1703    2.6480    1.0067 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3385   -0.4881   -0.2785 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1144   -0.2008   -1.8399 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2402   -1.7448   -0.9761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1773    0.1562   -1.0831 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9902   -1.8997    1.3768 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2510   -0.2040    1.8415 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6271   -0.7625    3.3979 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8327    1.5596    3.3636 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6850    2.9582   -2.5148 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1970    1.9227   -4.4662 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2692   -0.0755   -3.2821 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2960   -3.5559   -1.5828 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7876   -4.7775   -0.9097 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6170   -1.0381    0.9017 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7952    0.9717    1.4907 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5803    3.5461    1.2346 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  7 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
  5 14  1  0
 14 15  2  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 17 19  2  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 25 27  2  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 29 31  1  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 33 35  1  0
 35 36  1  0
 35 37  2  0
 37 38  1  0
 38 39  1  0
 39 40  2  0
 39 41  1  0
 41 42  2  0
 42 43  1  0
 21 44  2  0
 44  2  1  0
 12  4  1  0
 44 14  1  0
 41 22  1  0
 42 27  1  0
 43 31  2  0
 43 37  1  0
  4 45  1  0
  5 46  1  0
  7 47  1  0
  8 48  1  0
  8 49  1  0
  9 50  1  0
 10 51  1  0
 11 52  1  0
 12 53  1  0
 13 54  1  0
 16 55  1  0
 18 56  1  0
 20 57  1  0
 24 58  1  0
 26 59  1  0
 32 60  1  0
 34 61  1  0
 36 62  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₂₇H₁₈O₁₇

Average Molecular Weight

614.4216

Monoisotopic Molecular Weight

614.05439915

IUPAC Name

6,7,13,14-tetrahydroxy-12-[5,6,12,13,14-pentahydroxy-4-(hydroxymethyl)-9-oxo-3,8-dioxatricyclo[8.4.0.0²,⁷]tetradeca-1(10),11,13-trien-11-yl]-2,9-dioxatetracyclo[6.6.2.0⁴,¹⁶.0¹¹,¹⁵]hexadeca-1(15),4(16),5,7,11,13-hexaene-3,10-dione

Traditional Name

CAS Registry Number

173429-80-6

SMILES

OCC1OC2C(OC(=O)C3=C2C(O)=C(O)C(O)=C3C2=C3C(=O)OC4=C(O)C(O)=CC5=C4C3=C(OC5=O)C(O)=C2O)C(O)C1O

InChI Identifier

InChI=1S/C27H18O17/c28-2-5-14(31)19(36)24-23(41-5)12-11(27(40)44-24)8(15(32)18(35)17(12)34)7-10-9-6-3(25(38)42-22(9)20(37)16(7)33)1-4(29)13(30)21(6)43-26(10)39/h1,5,14,19,23-24,28-37H,2H2

InChI Key

JTTVTHBGPVZKHW-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as hydrolyzable tannins. These are tannins with a structure characterized by either of the following models. In model 1, the structure contains galloyl units (in some cases, shikimic acid units) that are linked to diverse polyol carbohydrate-, catechin-, or triterpenoid units. In model 2, contains at least two galloyl units C-C coupled to each other, and do not contain a glycosidically linked catechin unit.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Tannins

Sub Class

Hydrolyzable tannins

Direct Parent

Hydrolyzable tannins

Alternative Parents

Substituents

Hydrolyzable tannin
Ellagic_acid
Biphenol
7,8-dihydroxycoumarin
Gallic acid or derivatives
Coumarin
Isocoumarin
Benzopyran
Isochromane
1-benzopyran
2-benzopyran
Pyranone
1-hydroxy-2-unsubstituted benzenoid
Pyran
Benzenoid
Oxane
Monosaccharide
Heteroaromatic compound
Secondary alcohol
Carboxylic acid ester
Lactone
Polyol
Carboxylic acid derivative
Monocarboxylic acid or derivatives
Dialkyl ether
Ether
Organoheterocyclic compound
Oxacycle
Organic oxide
Organooxygen compound
Hydrocarbon derivative
Alcohol
Organic oxygen compound
Primary alcohol
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0030626)
Cytoplasm (HMDB: HMDB0030626)

Cytoplasm (HMDB: HMDB0030626)
Extracellular (HMDB: HMDB0030626)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0030626)

Source

Endogenous

Endogenous (HMDB: HMDB0030626)

Plant

Plant (HMDB: HMDB0030626)

Exogenous

Food

Food (HMDB: HMDB0030626)

Nut

Nuts (FooDB: FOOD00869)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	4.73 g/L	ALOGPS
logP	1.47	ALOGPS
logP	0.62	ChemAxon
logS	-2.1	ALOGPS
pKa (Strongest Acidic)	5.28	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	14	ChemAxon
Hydrogen Donor Count	10	ChemAxon
Polar Surface Area	290.43 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	138.57 m³·mol⁻¹	ChemAxon
Polarizability	55.27 Å³	ChemAxon
Number of Rings	7	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	234.971	31661259
DarkChem	[M-H]-	226.596	31661259
DeepCCS	[M+H]+	231.168	30932474
DeepCCS	[M-H]-	229.343	30932474
DeepCCS	[M-2H]-	262.585	30932474
DeepCCS	[M+Na]+	236.774	30932474
AllCCS	[M+H]+	231.1	32859911
AllCCS	[M+H-H2O]+	229.6	32859911
AllCCS	[M+NH4]+	232.4	32859911
AllCCS	[M+Na]+	232.8	32859911
AllCCS	[M-H]-	235.6	32859911
AllCCS	[M+Na-2H]-	237.3	32859911
AllCCS	[M+HCOO]-	239.2	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Castacrenin B	OCC1OC2C(OC(=O)C3=C2C(O)=C(O)C(O)=C3C2=C3C(=O)OC4=C(O)C(O)=CC5=C4C3=C(OC5=O)C(O)=C2O)C(O)C1O	6354.9	Standard polar	33892256
Castacrenin B	OCC1OC2C(OC(=O)C3=C2C(O)=C(O)C(O)=C3C2=C3C(=O)OC4=C(O)C(O)=CC5=C4C3=C(OC5=O)C(O)=C2O)C(O)C1O	4037.8	Standard non polar	33892256
Castacrenin B	OCC1OC2C(OC(=O)C3=C2C(O)=C(O)C(O)=C3C2=C3C(=O)OC4=C(O)C(O)=CC5=C4C3=C(OC5=O)C(O)=C2O)C(O)C1O	5754.0	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Castacrenin B,1TMS,isomer #1	C[Si](C)(C)OCC1OC2C3=C(O)C(O)=C(O)C(C4=C(O)C(O)=C5OC(=O)C6=C7C(=C(O)C(O)=C6)OC(=O)C4=C57)=C3C(=O)OC2C(O)C1O	5652.8	Semi standard non polar	33892256
Castacrenin B,1TMS,isomer #10	C[Si](C)(C)OC1C(CO)OC2C3=C(O)C(O)=C(O)C(C4=C(O)C(O)=C5OC(=O)C6=C7C(=C(O)C(O)=C6)OC(=O)C4=C57)=C3C(=O)OC2C1O	5728.9	Semi standard non polar	33892256
Castacrenin B,1TMS,isomer #2	C[Si](C)(C)OC1=C(O)C(O)=C(C2=C(O)C(O)=C3OC(=O)C4=C5C(=C(O)C(O)=C4)OC(=O)C2=C35)C2=C1C1OC(CO)C(O)C(O)C1OC2=O	5653.3	Semi standard non polar	33892256
Castacrenin B,1TMS,isomer #3	C[Si](C)(C)OC1=C(O)C(C2=C(O)C(O)=C3OC(=O)C4=C5C(=C(O)C(O)=C4)OC(=O)C2=C35)=C2C(=O)OC3C(OC(CO)C(O)C3O)C2=C1O	5686.9	Semi standard non polar	33892256
Castacrenin B,1TMS,isomer #4	C[Si](C)(C)OC1=C(O)C(O)=C2C(=C1C1=C(O)C(O)=C3OC(=O)C4=C5C(=C(O)C(O)=C4)OC(=O)C1=C35)C(=O)OC1C2OC(CO)C(O)C1O	5683.7	Semi standard non polar	33892256
Castacrenin B,1TMS,isomer #5	C[Si](C)(C)OC1=C(O)C=C2C(=O)OC3=C4C(=C(C5=C(O)C(O)=C(O)C6=C5C(=O)OC5C6OC(CO)C(O)C5O)C(O)=C3O)C(=O)OC1=C24	5677.1	Semi standard non polar	33892256
Castacrenin B,1TMS,isomer #6	C[Si](C)(C)OC1=CC2=C3C(=C1O)OC(=O)C1=C(C4=C(O)C(O)=C(O)C5=C4C(=O)OC4C5OC(CO)C(O)C4O)C(O)=C(O)C(=C13)OC2=O	5749.6	Semi standard non polar	33892256
Castacrenin B,1TMS,isomer #7	C[Si](C)(C)OC1=C(O)C(C2=C(O)C(O)=C(O)C3=C2C(=O)OC2C3OC(CO)C(O)C2O)=C2C(=O)OC3=C4C(=CC(O)=C3O)C(=O)OC1=C24	5696.0	Semi standard non polar	33892256
Castacrenin B,1TMS,isomer #8	C[Si](C)(C)OC1=C(O)C2=C3C(=C1C1=C(O)C(O)=C(O)C4=C1C(=O)OC1C4OC(CO)C(O)C1O)C(=O)OC1=C(O)C(O)=CC(=C13)C(=O)O2	5677.7	Semi standard non polar	33892256
Castacrenin B,1TMS,isomer #9	C[Si](C)(C)OC1C(O)C(CO)OC2C3=C(O)C(O)=C(O)C(C4=C(O)C(O)=C5OC(=O)C6=C7C(=C(O)C(O)=C6)OC(=O)C4=C57)=C3C(=O)OC21	5735.3	Semi standard non polar	33892256
Castacrenin B,2TMS,isomer #1	C[Si](C)(C)OCC1OC2C3=C(O[Si](C)(C)C)C(O)=C(O)C(C4=C(O)C(O)=C5OC(=O)C6=C7C(=C(O)C(O)=C6)OC(=O)C4=C57)=C3C(=O)OC2C(O)C1O	5482.1	Semi standard non polar	33892256
Castacrenin B,2TMS,isomer #10	C[Si](C)(C)OC1=C(O)C(C2=C(O)C(O)=C3OC(=O)C4=C5C(=C(O)C(O)=C4)OC(=O)C2=C35)=C2C(=O)OC3C(OC(CO)C(O)C3O)C2=C1O[Si](C)(C)C	5526.3	Semi standard non polar	33892256
Castacrenin B,2TMS,isomer #11	C[Si](C)(C)OC1=C(O)C(O[Si](C)(C)C)=C2C(=C1C1=C(O)C(O)=C3OC(=O)C4=C5C(=C(O)C(O)=C4)OC(=O)C1=C35)C(=O)OC1C2OC(CO)C(O)C1O	5545.5	Semi standard non polar	33892256
Castacrenin B,2TMS,isomer #12	C[Si](C)(C)OC1=C(O)C(O)=C(C2=C(O[Si](C)(C)C)C(O)=C3OC(=O)C4=C5C(=C(O)C(O)=C4)OC(=O)C2=C35)C2=C1C1OC(CO)C(O)C(O)C1OC2=O	5506.4	Semi standard non polar	33892256
Castacrenin B,2TMS,isomer #13	C[Si](C)(C)OC1=C(O)C(O)=C(C2=C(O)C(O[Si](C)(C)C)=C3OC(=O)C4=C5C(=C(O)C(O)=C4)OC(=O)C2=C35)C2=C1C1OC(CO)C(O)C(O)C1OC2=O	5508.8	Semi standard non polar	33892256
Castacrenin B,2TMS,isomer #14	C[Si](C)(C)OC1=CC2=C3C(=C1O)OC(=O)C1=C(C4=C(O)C(O)=C(O[Si](C)(C)C)C5=C4C(=O)OC4C5OC(CO)C(O)C4O)C(O)=C(O)C(=C13)OC2=O	5536.3	Semi standard non polar	33892256
Castacrenin B,2TMS,isomer #15	C[Si](C)(C)OC1=C(O)C(O)=C(C2=C(O)C(O)=C3OC(=O)C4=C5C(=C(O[Si](C)(C)C)C(O)=C4)OC(=O)C2=C35)C2=C1C1OC(CO)C(O)C(O)C1OC2=O	5499.6	Semi standard non polar	33892256
Castacrenin B,2TMS,isomer #16	C[Si](C)(C)OC1=C(O)C(O)=C(C2=C(O)C(O)=C3OC(=O)C4=C5C(=C(O)C(O)=C4)OC(=O)C2=C35)C2=C1C1OC(CO)C(O[Si](C)(C)C)C(O)C1OC2=O	5508.5	Semi standard non polar	33892256
Castacrenin B,2TMS,isomer #17	C[Si](C)(C)OC1=C(O)C(O)=C(C2=C(O)C(O)=C3OC(=O)C4=C5C(=C(O)C(O)=C4)OC(=O)C2=C35)C2=C1C1OC(CO)C(O)C(O[Si](C)(C)C)C1OC2=O	5530.2	Semi standard non polar	33892256
Castacrenin B,2TMS,isomer #18	C[Si](C)(C)OC1=C(O)C2=C(C(=O)OC3C2OC(CO)C(O)C3O)C(C2=C(O)C(O)=C3OC(=O)C4=C5C(=C(O)C(O)=C4)OC(=O)C2=C35)=C1O[Si](C)(C)C	5564.4	Semi standard non polar	33892256
Castacrenin B,2TMS,isomer #19	C[Si](C)(C)OC1=C(O)C(C2=C(O[Si](C)(C)C)C(O)=C3OC(=O)C4=C5C(=C(O)C(O)=C4)OC(=O)C2=C35)=C2C(=O)OC3C(OC(CO)C(O)C3O)C2=C1O	5528.9	Semi standard non polar	33892256
Castacrenin B,2TMS,isomer #2	C[Si](C)(C)OCC1OC2C3=C(O)C(O[Si](C)(C)C)=C(O)C(C4=C(O)C(O)=C5OC(=O)C6=C7C(=C(O)C(O)=C6)OC(=O)C4=C57)=C3C(=O)OC2C(O)C1O	5520.9	Semi standard non polar	33892256
Castacrenin B,2TMS,isomer #20	C[Si](C)(C)OC1=C(O)C(C2=C(O)C(O[Si](C)(C)C)=C3OC(=O)C4=C5C(=C(O)C(O)=C4)OC(=O)C2=C35)=C2C(=O)OC3C(OC(CO)C(O)C3O)C2=C1O	5538.4	Semi standard non polar	33892256
Castacrenin B,2TMS,isomer #21	C[Si](C)(C)OC1=CC2=C3C(=C1O)OC(=O)C1=C(C4=C(O)C(O[Si](C)(C)C)=C(O)C5=C4C(=O)OC4C5OC(CO)C(O)C4O)C(O)=C(O)C(=C13)OC2=O	5552.4	Semi standard non polar	33892256
Castacrenin B,2TMS,isomer #22	C[Si](C)(C)OC1=C(O)C(C2=C(O)C(O)=C3OC(=O)C4=C5C(=C(O[Si](C)(C)C)C(O)=C4)OC(=O)C2=C35)=C2C(=O)OC3C(OC(CO)C(O)C3O)C2=C1O	5530.0	Semi standard non polar	33892256
Castacrenin B,2TMS,isomer #23	C[Si](C)(C)OC1=C(O)C(C2=C(O)C(O)=C3OC(=O)C4=C5C(=C(O)C(O)=C4)OC(=O)C2=C35)=C2C(=O)OC3C(OC(CO)C(O[Si](C)(C)C)C3O)C2=C1O	5545.7	Semi standard non polar	33892256
Castacrenin B,2TMS,isomer #24	C[Si](C)(C)OC1=C(O)C(C2=C(O)C(O)=C3OC(=O)C4=C5C(=C(O)C(O)=C4)OC(=O)C2=C35)=C2C(=O)OC3C(OC(CO)C(O)C3O[Si](C)(C)C)C2=C1O	5559.9	Semi standard non polar	33892256
Castacrenin B,2TMS,isomer #25	C[Si](C)(C)OC1=C(O)C(O)=C2C(=C1C1=C(O[Si](C)(C)C)C(O)=C3OC(=O)C4=C5C(=C(O)C(O)=C4)OC(=O)C1=C35)C(=O)OC1C2OC(CO)C(O)C1O	5542.1	Semi standard non polar	33892256
Castacrenin B,2TMS,isomer #26	C[Si](C)(C)OC1=C(O)C(O)=C2C(=C1C1=C(O)C(O[Si](C)(C)C)=C3OC(=O)C4=C5C(=C(O)C(O)=C4)OC(=O)C1=C35)C(=O)OC1C2OC(CO)C(O)C1O	5544.5	Semi standard non polar	33892256
Castacrenin B,2TMS,isomer #27	C[Si](C)(C)OC1=CC2=C3C(=C1O)OC(=O)C1=C(C4=C(O[Si](C)(C)C)C(O)=C(O)C5=C4C(=O)OC4C5OC(CO)C(O)C4O)C(O)=C(O)C(=C13)OC2=O	5567.3	Semi standard non polar	33892256
Castacrenin B,2TMS,isomer #28	C[Si](C)(C)OC1=C(O)C(O)=C2C(=C1C1=C(O)C(O)=C3OC(=O)C4=C5C(=C(O[Si](C)(C)C)C(O)=C4)OC(=O)C1=C35)C(=O)OC1C2OC(CO)C(O)C1O	5531.9	Semi standard non polar	33892256
Castacrenin B,2TMS,isomer #29	C[Si](C)(C)OC1=C(O)C(O)=C2C(=C1C1=C(O)C(O)=C3OC(=O)C4=C5C(=C(O)C(O)=C4)OC(=O)C1=C35)C(=O)OC1C2OC(CO)C(O[Si](C)(C)C)C1O	5556.8	Semi standard non polar	33892256
Castacrenin B,2TMS,isomer #3	C[Si](C)(C)OCC1OC2C3=C(O)C(O)=C(O[Si](C)(C)C)C(C4=C(O)C(O)=C5OC(=O)C6=C7C(=C(O)C(O)=C6)OC(=O)C4=C57)=C3C(=O)OC2C(O)C1O	5537.9	Semi standard non polar	33892256
Castacrenin B,2TMS,isomer #30	C[Si](C)(C)OC1=C(O)C(O)=C2C(=C1C1=C(O)C(O)=C3OC(=O)C4=C5C(=C(O)C(O)=C4)OC(=O)C1=C35)C(=O)OC1C2OC(CO)C(O)C1O[Si](C)(C)C	5566.8	Semi standard non polar	33892256
Castacrenin B,2TMS,isomer #31	C[Si](C)(C)OC1=CC2=C3C(=C1O[Si](C)(C)C)OC(=O)C1=C(C4=C(O)C(O)=C(O)C5=C4C(=O)OC4C5OC(CO)C(O)C4O)C(O)=C(O)C(=C13)OC2=O	5586.8	Semi standard non polar	33892256
Castacrenin B,2TMS,isomer #32	C[Si](C)(C)OC1=C(O)C=C2C(=O)OC3=C4C(=C(C5=C(O)C(O)=C(O)C6=C5C(=O)OC5C6OC(CO)C(O)C5O)C(O)=C3O[Si](C)(C)C)C(=O)OC1=C24	5516.5	Semi standard non polar	33892256
Castacrenin B,2TMS,isomer #33	C[Si](C)(C)OC1=C(O)C2=C3C(=C1C1=C(O)C(O)=C(O)C4=C1C(=O)OC1C4OC(CO)C(O)C1O)C(=O)OC1=C(O[Si](C)(C)C)C(O)=CC(=C13)C(=O)O2	5511.3	Semi standard non polar	33892256
Castacrenin B,2TMS,isomer #34	C[Si](C)(C)OC1=C(O)C=C2C(=O)OC3=C4C(=C(C5=C(O)C(O)=C(O)C6=C5C(=O)OC5C6OC(CO)C(O[Si](C)(C)C)C5O)C(O)=C3O)C(=O)OC1=C24	5537.7	Semi standard non polar	33892256
Castacrenin B,2TMS,isomer #35	C[Si](C)(C)OC1=C(O)C=C2C(=O)OC3=C4C(=C(C5=C(O)C(O)=C(O)C6=C5C(=O)OC5C6OC(CO)C(O)C5O[Si](C)(C)C)C(O)=C3O)C(=O)OC1=C24	5549.3	Semi standard non polar	33892256
Castacrenin B,2TMS,isomer #36	C[Si](C)(C)OC1=CC2=C3C(=C1O)OC(=O)C1=C(C4=C(O)C(O)=C(O)C5=C4C(=O)OC4C5OC(CO)C(O)C4O)C(O)=C(O[Si](C)(C)C)C(=C13)OC2=O	5557.9	Semi standard non polar	33892256
Castacrenin B,2TMS,isomer #37	C[Si](C)(C)OC1=CC2=C3C(=C1O)OC(=O)C1=C(C4=C(O)C(O)=C(O)C5=C4C(=O)OC4C5OC(CO)C(O)C4O)C(O[Si](C)(C)C)=C(O)C(=C13)OC2=O	5551.7	Semi standard non polar	33892256
Castacrenin B,2TMS,isomer #38	C[Si](C)(C)OC1=CC2=C3C(=C1O)OC(=O)C1=C(C4=C(O)C(O)=C(O)C5=C4C(=O)OC4C5OC(CO)C(O[Si](C)(C)C)C4O)C(O)=C(O)C(=C13)OC2=O	5600.8	Semi standard non polar	33892256
Castacrenin B,2TMS,isomer #39	C[Si](C)(C)OC1=CC2=C3C(=C1O)OC(=O)C1=C(C4=C(O)C(O)=C(O)C5=C4C(=O)OC4C5OC(CO)C(O)C4O[Si](C)(C)C)C(O)=C(O)C(=C13)OC2=O	5612.1	Semi standard non polar	33892256
Castacrenin B,2TMS,isomer #4	C[Si](C)(C)OCC1OC2C3=C(O)C(O)=C(O)C(C4=C(O[Si](C)(C)C)C(O)=C5OC(=O)C6=C7C(=C(O)C(O)=C6)OC(=O)C4=C57)=C3C(=O)OC2C(O)C1O	5528.5	Semi standard non polar	33892256
Castacrenin B,2TMS,isomer #40	C[Si](C)(C)OC1=C(O[Si](C)(C)C)C2=C3C(=C1C1=C(O)C(O)=C(O)C4=C1C(=O)OC1C4OC(CO)C(O)C1O)C(=O)OC1=C(O)C(O)=CC(=C13)C(=O)O2	5578.5	Semi standard non polar	33892256
Castacrenin B,2TMS,isomer #41	C[Si](C)(C)OC1=C(O)C(C2=C(O)C(O)=C(O)C3=C2C(=O)OC2C3OC(CO)C(O[Si](C)(C)C)C2O)=C2C(=O)OC3=C4C(=CC(O)=C3O)C(=O)OC1=C24	5561.4	Semi standard non polar	33892256
Castacrenin B,2TMS,isomer #42	C[Si](C)(C)OC1=C(O)C(C2=C(O)C(O)=C(O)C3=C2C(=O)OC2C3OC(CO)C(O)C2O[Si](C)(C)C)=C2C(=O)OC3=C4C(=CC(O)=C3O)C(=O)OC1=C24	5573.4	Semi standard non polar	33892256
Castacrenin B,2TMS,isomer #43	C[Si](C)(C)OC1=C(O)C2=C3C(=C1C1=C(O)C(O)=C(O)C4=C1C(=O)OC1C4OC(CO)C(O[Si](C)(C)C)C1O)C(=O)OC1=C(O)C(O)=CC(=C13)C(=O)O2	5559.6	Semi standard non polar	33892256
Castacrenin B,2TMS,isomer #44	C[Si](C)(C)OC1=C(O)C2=C3C(=C1C1=C(O)C(O)=C(O)C4=C1C(=O)OC1C4OC(CO)C(O)C1O[Si](C)(C)C)C(=O)OC1=C(O)C(O)=CC(=C13)C(=O)O2	5573.1	Semi standard non polar	33892256
Castacrenin B,2TMS,isomer #45	C[Si](C)(C)OC1C(CO)OC2C3=C(O)C(O)=C(O)C(C4=C(O)C(O)=C5OC(=O)C6=C7C(=C(O)C(O)=C6)OC(=O)C4=C57)=C3C(=O)OC2C1O[Si](C)(C)C	5635.4	Semi standard non polar	33892256
Castacrenin B,2TMS,isomer #5	C[Si](C)(C)OCC1OC2C3=C(O)C(O)=C(O)C(C4=C(O)C(O[Si](C)(C)C)=C5OC(=O)C6=C7C(=C(O)C(O)=C6)OC(=O)C4=C57)=C3C(=O)OC2C(O)C1O	5528.3	Semi standard non polar	33892256
Castacrenin B,2TMS,isomer #6	C[Si](C)(C)OCC1OC2C3=C(O)C(O)=C(O)C(C4=C(O)C(O)=C5OC(=O)C6=C7C(=C(O)C(O[Si](C)(C)C)=C6)OC(=O)C4=C57)=C3C(=O)OC2C(O)C1O	5568.7	Semi standard non polar	33892256
Castacrenin B,2TMS,isomer #7	C[Si](C)(C)OCC1OC2C3=C(O)C(O)=C(O)C(C4=C(O)C(O)=C5OC(=O)C6=C7C(=C(O[Si](C)(C)C)C(O)=C6)OC(=O)C4=C57)=C3C(=O)OC2C(O)C1O	5520.2	Semi standard non polar	33892256
Castacrenin B,2TMS,isomer #8	C[Si](C)(C)OCC1OC2C3=C(O)C(O)=C(O)C(C4=C(O)C(O)=C5OC(=O)C6=C7C(=C(O)C(O)=C6)OC(=O)C4=C57)=C3C(=O)OC2C(O[Si](C)(C)C)C1O	5604.5	Semi standard non polar	33892256
Castacrenin B,2TMS,isomer #9	C[Si](C)(C)OCC1OC2C3=C(O)C(O)=C(O)C(C4=C(O)C(O)=C5OC(=O)C6=C7C(=C(O)C(O)=C6)OC(=O)C4=C57)=C3C(=O)OC2C(O)C1O[Si](C)(C)C	5621.2	Semi standard non polar	33892256
Castacrenin B,3TMS,isomer #1	C[Si](C)(C)OCC1OC2C3=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C(O)C(C4=C(O)C(O)=C5OC(=O)C6=C7C(=C(O)C(O)=C6)OC(=O)C4=C57)=C3C(=O)OC2C(O)C1O	5372.2	Semi standard non polar	33892256
Castacrenin B,3TMS,isomer #10	C[Si](C)(C)OCC1OC2C3=C(O)C(O[Si](C)(C)C)=C(O)C(C4=C(O[Si](C)(C)C)C(O)=C5OC(=O)C6=C7C(=C(O)C(O)=C6)OC(=O)C4=C57)=C3C(=O)OC2C(O)C1O	5374.3	Semi standard non polar	33892256
Castacrenin B,3TMS,isomer #100	C[Si](C)(C)OC1=C(O)C(O)=C2C(=C1C1=C(O)C(O)=C3OC(=O)C4=C5C(=C(O)C(O)=C4)OC(=O)C1=C35)C(=O)OC1C2OC(CO)C(O[Si](C)(C)C)C1O[Si](C)(C)C	5454.0	Semi standard non polar	33892256
Castacrenin B,3TMS,isomer #101	C[Si](C)(C)OC1=CC2=C3C(=C1O[Si](C)(C)C)OC(=O)C1=C(C4=C(O)C(O)=C(O)C5=C4C(=O)OC4C5OC(CO)C(O)C4O)C(O)=C(O[Si](C)(C)C)C(=C13)OC2=O	5426.0	Semi standard non polar	33892256
Castacrenin B,3TMS,isomer #102	C[Si](C)(C)OC1=CC2=C3C(=C1O[Si](C)(C)C)OC(=O)C1=C(C4=C(O)C(O)=C(O)C5=C4C(=O)OC4C5OC(CO)C(O)C4O)C(O[Si](C)(C)C)=C(O)C(=C13)OC2=O	5425.6	Semi standard non polar	33892256
Castacrenin B,3TMS,isomer #103	C[Si](C)(C)OC1=CC2=C3C(=C1O[Si](C)(C)C)OC(=O)C1=C(C4=C(O)C(O)=C(O)C5=C4C(=O)OC4C5OC(CO)C(O[Si](C)(C)C)C4O)C(O)=C(O)C(=C13)OC2=O	5456.0	Semi standard non polar	33892256
Castacrenin B,3TMS,isomer #104	C[Si](C)(C)OC1=CC2=C3C(=C1O[Si](C)(C)C)OC(=O)C1=C(C4=C(O)C(O)=C(O)C5=C4C(=O)OC4C5OC(CO)C(O)C4O[Si](C)(C)C)C(O)=C(O)C(=C13)OC2=O	5472.7	Semi standard non polar	33892256
Castacrenin B,3TMS,isomer #105	C[Si](C)(C)OC1=C(O[Si](C)(C)C)C2=C3C(=C1C1=C(O)C(O)=C(O)C4=C1C(=O)OC1C4OC(CO)C(O)C1O)C(=O)OC1=C(O[Si](C)(C)C)C(O)=CC(=C13)C(=O)O2	5404.5	Semi standard non polar	33892256
Castacrenin B,3TMS,isomer #106	C[Si](C)(C)OC1=C(O)C=C2C(=O)OC3=C4C(=C(C5=C(O)C(O)=C(O)C6=C5C(=O)OC5C6OC(CO)C(O[Si](C)(C)C)C5O)C(O)=C3O[Si](C)(C)C)C(=O)OC1=C24	5373.7	Semi standard non polar	33892256
Castacrenin B,3TMS,isomer #107	C[Si](C)(C)OC1=C(O)C=C2C(=O)OC3=C4C(=C(C5=C(O)C(O)=C(O)C6=C5C(=O)OC5C6OC(CO)C(O)C5O[Si](C)(C)C)C(O)=C3O[Si](C)(C)C)C(=O)OC1=C24	5383.4	Semi standard non polar	33892256
Castacrenin B,3TMS,isomer #108	C[Si](C)(C)OC1=C(O)C2=C3C(=C1C1=C(O)C(O)=C(O)C4=C1C(=O)OC1C4OC(CO)C(O[Si](C)(C)C)C1O)C(=O)OC1=C(O[Si](C)(C)C)C(O)=CC(=C13)C(=O)O2	5370.1	Semi standard non polar	33892256
Castacrenin B,3TMS,isomer #109	C[Si](C)(C)OC1=C(O)C2=C3C(=C1C1=C(O)C(O)=C(O)C4=C1C(=O)OC1C4OC(CO)C(O)C1O[Si](C)(C)C)C(=O)OC1=C(O[Si](C)(C)C)C(O)=CC(=C13)C(=O)O2	5381.4	Semi standard non polar	33892256
Castacrenin B,3TMS,isomer #11	C[Si](C)(C)OCC1OC2C3=C(O)C(O[Si](C)(C)C)=C(O)C(C4=C(O)C(O[Si](C)(C)C)=C5OC(=O)C6=C7C(=C(O)C(O)=C6)OC(=O)C4=C57)=C3C(=O)OC2C(O)C1O	5387.4	Semi standard non polar	33892256
Castacrenin B,3TMS,isomer #110	C[Si](C)(C)OC1=C(O)C=C2C(=O)OC3=C4C(=C(C5=C(O)C(O)=C(O)C6=C5C(=O)OC5C6OC(CO)C(O[Si](C)(C)C)C5O[Si](C)(C)C)C(O)=C3O)C(=O)OC1=C24	5450.1	Semi standard non polar	33892256
Castacrenin B,3TMS,isomer #111	C[Si](C)(C)OC1=CC2=C3C(=C1O)OC(=O)C1=C(C4=C(O)C(O)=C(O)C5=C4C(=O)OC4C5OC(CO)C(O)C4O)C(O[Si](C)(C)C)=C(O[Si](C)(C)C)C(=C13)OC2=O	5422.2	Semi standard non polar	33892256
Castacrenin B,3TMS,isomer #112	C[Si](C)(C)OC1=CC2=C3C(=C1O)OC(=O)C1=C(C4=C(O)C(O)=C(O)C5=C4C(=O)OC4C5OC(CO)C(O[Si](C)(C)C)C4O)C(O)=C(O[Si](C)(C)C)C(=C13)OC2=O	5392.1	Semi standard non polar	33892256
Castacrenin B,3TMS,isomer #113	C[Si](C)(C)OC1=CC2=C3C(=C1O)OC(=O)C1=C(C4=C(O)C(O)=C(O)C5=C4C(=O)OC4C5OC(CO)C(O)C4O[Si](C)(C)C)C(O)=C(O[Si](C)(C)C)C(=C13)OC2=O	5408.5	Semi standard non polar	33892256
Castacrenin B,3TMS,isomer #114	C[Si](C)(C)OC1=CC2=C3C(=C1O)OC(=O)C1=C(C4=C(O)C(O)=C(O)C5=C4C(=O)OC4C5OC(CO)C(O[Si](C)(C)C)C4O)C(O[Si](C)(C)C)=C(O)C(=C13)OC2=O	5383.4	Semi standard non polar	33892256
Castacrenin B,3TMS,isomer #115	C[Si](C)(C)OC1=CC2=C3C(=C1O)OC(=O)C1=C(C4=C(O)C(O)=C(O)C5=C4C(=O)OC4C5OC(CO)C(O)C4O[Si](C)(C)C)C(O[Si](C)(C)C)=C(O)C(=C13)OC2=O	5399.0	Semi standard non polar	33892256
Castacrenin B,3TMS,isomer #116	C[Si](C)(C)OC1=CC2=C3C(=C1O)OC(=O)C1=C(C4=C(O)C(O)=C(O)C5=C4C(=O)OC4C5OC(CO)C(O[Si](C)(C)C)C4O[Si](C)(C)C)C(O)=C(O)C(=C13)OC2=O	5489.1	Semi standard non polar	33892256
Castacrenin B,3TMS,isomer #117	C[Si](C)(C)OC1=C(O[Si](C)(C)C)C2=C3C(=C1C1=C(O)C(O)=C(O)C4=C1C(=O)OC1C4OC(CO)C(O[Si](C)(C)C)C1O)C(=O)OC1=C(O)C(O)=CC(=C13)C(=O)O2	5426.4	Semi standard non polar	33892256
Castacrenin B,3TMS,isomer #118	C[Si](C)(C)OC1=C(O[Si](C)(C)C)C2=C3C(=C1C1=C(O)C(O)=C(O)C4=C1C(=O)OC1C4OC(CO)C(O)C1O[Si](C)(C)C)C(=O)OC1=C(O)C(O)=CC(=C13)C(=O)O2	5440.8	Semi standard non polar	33892256
Castacrenin B,3TMS,isomer #119	C[Si](C)(C)OC1=C(O)C(C2=C(O)C(O)=C(O)C3=C2C(=O)OC2C3OC(CO)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=C2C(=O)OC3=C4C(=CC(O)=C3O)C(=O)OC1=C24	5454.5	Semi standard non polar	33892256
Castacrenin B,3TMS,isomer #12	C[Si](C)(C)OCC1OC2C3=C(O)C(O[Si](C)(C)C)=C(O)C(C4=C(O)C(O)=C5OC(=O)C6=C7C(=C(O)C(O[Si](C)(C)C)=C6)OC(=O)C4=C57)=C3C(=O)OC2C(O)C1O	5382.8	Semi standard non polar	33892256
Castacrenin B,3TMS,isomer #120	C[Si](C)(C)OC1=C(O)C2=C3C(=C1C1=C(O)C(O)=C(O)C4=C1C(=O)OC1C4OC(CO)C(O[Si](C)(C)C)C1O[Si](C)(C)C)C(=O)OC1=C(O)C(O)=CC(=C13)C(=O)O2	5456.1	Semi standard non polar	33892256
Castacrenin B,3TMS,isomer #13	C[Si](C)(C)OCC1OC2C3=C(O)C(O[Si](C)(C)C)=C(O)C(C4=C(O)C(O)=C5OC(=O)C6=C7C(=C(O[Si](C)(C)C)C(O)=C6)OC(=O)C4=C57)=C3C(=O)OC2C(O)C1O	5369.0	Semi standard non polar	33892256
Castacrenin B,3TMS,isomer #14	C[Si](C)(C)OCC1OC2C3=C(O)C(O[Si](C)(C)C)=C(O)C(C4=C(O)C(O)=C5OC(=O)C6=C7C(=C(O)C(O)=C6)OC(=O)C4=C57)=C3C(=O)OC2C(O[Si](C)(C)C)C1O	5441.5	Semi standard non polar	33892256
Castacrenin B,3TMS,isomer #15	C[Si](C)(C)OCC1OC2C3=C(O)C(O[Si](C)(C)C)=C(O)C(C4=C(O)C(O)=C5OC(=O)C6=C7C(=C(O)C(O)=C6)OC(=O)C4=C57)=C3C(=O)OC2C(O)C1O[Si](C)(C)C	5455.8	Semi standard non polar	33892256
Castacrenin B,3TMS,isomer #16	C[Si](C)(C)OCC1OC2C3=C(O)C(O)=C(O[Si](C)(C)C)C(C4=C(O[Si](C)(C)C)C(O)=C5OC(=O)C6=C7C(=C(O)C(O)=C6)OC(=O)C4=C57)=C3C(=O)OC2C(O)C1O	5380.3	Semi standard non polar	33892256
Castacrenin B,3TMS,isomer #17	C[Si](C)(C)OCC1OC2C3=C(O)C(O)=C(O[Si](C)(C)C)C(C4=C(O)C(O[Si](C)(C)C)=C5OC(=O)C6=C7C(=C(O)C(O)=C6)OC(=O)C4=C57)=C3C(=O)OC2C(O)C1O	5369.9	Semi standard non polar	33892256
Castacrenin B,3TMS,isomer #18	C[Si](C)(C)OCC1OC2C3=C(O)C(O)=C(O[Si](C)(C)C)C(C4=C(O)C(O)=C5OC(=O)C6=C7C(=C(O)C(O[Si](C)(C)C)=C6)OC(=O)C4=C57)=C3C(=O)OC2C(O)C1O	5378.5	Semi standard non polar	33892256
Castacrenin B,3TMS,isomer #19	C[Si](C)(C)OCC1OC2C3=C(O)C(O)=C(O[Si](C)(C)C)C(C4=C(O)C(O)=C5OC(=O)C6=C7C(=C(O[Si](C)(C)C)C(O)=C6)OC(=O)C4=C57)=C3C(=O)OC2C(O)C1O	5364.2	Semi standard non polar	33892256
Castacrenin B,3TMS,isomer #2	C[Si](C)(C)OCC1OC2C3=C(O[Si](C)(C)C)C(O)=C(O[Si](C)(C)C)C(C4=C(O)C(O)=C5OC(=O)C6=C7C(=C(O)C(O)=C6)OC(=O)C4=C57)=C3C(=O)OC2C(O)C1O	5394.5	Semi standard non polar	33892256
Castacrenin B,3TMS,isomer #20	C[Si](C)(C)OCC1OC2C3=C(O)C(O)=C(O[Si](C)(C)C)C(C4=C(O)C(O)=C5OC(=O)C6=C7C(=C(O)C(O)=C6)OC(=O)C4=C57)=C3C(=O)OC2C(O[Si](C)(C)C)C1O	5424.5	Semi standard non polar	33892256
Castacrenin B,3TMS,isomer #21	C[Si](C)(C)OCC1OC2C3=C(O)C(O)=C(O[Si](C)(C)C)C(C4=C(O)C(O)=C5OC(=O)C6=C7C(=C(O)C(O)=C6)OC(=O)C4=C57)=C3C(=O)OC2C(O)C1O[Si](C)(C)C	5439.1	Semi standard non polar	33892256
Castacrenin B,3TMS,isomer #22	C[Si](C)(C)OCC1OC2C3=C(O)C(O)=C(O)C(C4=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C5OC(=O)C6=C7C(=C(O)C(O)=C6)OC(=O)C4=C57)=C3C(=O)OC2C(O)C1O	5416.5	Semi standard non polar	33892256
Castacrenin B,3TMS,isomer #23	C[Si](C)(C)OCC1OC2C3=C(O)C(O)=C(O)C(C4=C(O[Si](C)(C)C)C(O)=C5OC(=O)C6=C7C(=C(O)C(O[Si](C)(C)C)=C6)OC(=O)C4=C57)=C3C(=O)OC2C(O)C1O	5368.6	Semi standard non polar	33892256
Castacrenin B,3TMS,isomer #24	C[Si](C)(C)OCC1OC2C3=C(O)C(O)=C(O)C(C4=C(O[Si](C)(C)C)C(O)=C5OC(=O)C6=C7C(=C(O[Si](C)(C)C)C(O)=C6)OC(=O)C4=C57)=C3C(=O)OC2C(O)C1O	5355.4	Semi standard non polar	33892256
Castacrenin B,3TMS,isomer #25	C[Si](C)(C)OCC1OC2C3=C(O)C(O)=C(O)C(C4=C(O[Si](C)(C)C)C(O)=C5OC(=O)C6=C7C(=C(O)C(O)=C6)OC(=O)C4=C57)=C3C(=O)OC2C(O[Si](C)(C)C)C1O	5422.8	Semi standard non polar	33892256
Castacrenin B,3TMS,isomer #26	C[Si](C)(C)OCC1OC2C3=C(O)C(O)=C(O)C(C4=C(O[Si](C)(C)C)C(O)=C5OC(=O)C6=C7C(=C(O)C(O)=C6)OC(=O)C4=C57)=C3C(=O)OC2C(O)C1O[Si](C)(C)C	5434.5	Semi standard non polar	33892256
Castacrenin B,3TMS,isomer #27	C[Si](C)(C)OCC1OC2C3=C(O)C(O)=C(O)C(C4=C(O)C(O[Si](C)(C)C)=C5OC(=O)C6=C7C(=C(O)C(O[Si](C)(C)C)=C6)OC(=O)C4=C57)=C3C(=O)OC2C(O)C1O	5371.5	Semi standard non polar	33892256
Castacrenin B,3TMS,isomer #28	C[Si](C)(C)OCC1OC2C3=C(O)C(O)=C(O)C(C4=C(O)C(O[Si](C)(C)C)=C5OC(=O)C6=C7C(=C(O[Si](C)(C)C)C(O)=C6)OC(=O)C4=C57)=C3C(=O)OC2C(O)C1O	5348.0	Semi standard non polar	33892256
Castacrenin B,3TMS,isomer #29	C[Si](C)(C)OCC1OC2C3=C(O)C(O)=C(O)C(C4=C(O)C(O[Si](C)(C)C)=C5OC(=O)C6=C7C(=C(O)C(O)=C6)OC(=O)C4=C57)=C3C(=O)OC2C(O[Si](C)(C)C)C1O	5419.6	Semi standard non polar	33892256
Castacrenin B,3TMS,isomer #3	C[Si](C)(C)OCC1OC2C3=C(O[Si](C)(C)C)C(O)=C(O)C(C4=C(O[Si](C)(C)C)C(O)=C5OC(=O)C6=C7C(=C(O)C(O)=C6)OC(=O)C4=C57)=C3C(=O)OC2C(O)C1O	5349.1	Semi standard non polar	33892256
Castacrenin B,3TMS,isomer #30	C[Si](C)(C)OCC1OC2C3=C(O)C(O)=C(O)C(C4=C(O)C(O[Si](C)(C)C)=C5OC(=O)C6=C7C(=C(O)C(O)=C6)OC(=O)C4=C57)=C3C(=O)OC2C(O)C1O[Si](C)(C)C	5429.8	Semi standard non polar	33892256
Castacrenin B,3TMS,isomer #31	C[Si](C)(C)OCC1OC2C3=C(O)C(O)=C(O)C(C4=C(O)C(O)=C5OC(=O)C6=C7C(=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C6)OC(=O)C4=C57)=C3C(=O)OC2C(O)C1O	5425.3	Semi standard non polar	33892256
Castacrenin B,3TMS,isomer #32	C[Si](C)(C)OCC1OC2C3=C(O)C(O)=C(O)C(C4=C(O)C(O)=C5OC(=O)C6=C7C(=C(O)C(O[Si](C)(C)C)=C6)OC(=O)C4=C57)=C3C(=O)OC2C(O[Si](C)(C)C)C1O	5448.8	Semi standard non polar	33892256
Castacrenin B,3TMS,isomer #33	C[Si](C)(C)OCC1OC2C3=C(O)C(O)=C(O)C(C4=C(O)C(O)=C5OC(=O)C6=C7C(=C(O)C(O[Si](C)(C)C)=C6)OC(=O)C4=C57)=C3C(=O)OC2C(O)C1O[Si](C)(C)C	5463.5	Semi standard non polar	33892256
Castacrenin B,3TMS,isomer #34	C[Si](C)(C)OCC1OC2C3=C(O)C(O)=C(O)C(C4=C(O)C(O)=C5OC(=O)C6=C7C(=C(O[Si](C)(C)C)C(O)=C6)OC(=O)C4=C57)=C3C(=O)OC2C(O[Si](C)(C)C)C1O	5414.7	Semi standard non polar	33892256
Castacrenin B,3TMS,isomer #35	C[Si](C)(C)OCC1OC2C3=C(O)C(O)=C(O)C(C4=C(O)C(O)=C5OC(=O)C6=C7C(=C(O[Si](C)(C)C)C(O)=C6)OC(=O)C4=C57)=C3C(=O)OC2C(O)C1O[Si](C)(C)C	5431.2	Semi standard non polar	33892256
Castacrenin B,3TMS,isomer #36	C[Si](C)(C)OCC1OC2C3=C(O)C(O)=C(O)C(C4=C(O)C(O)=C5OC(=O)C6=C7C(=C(O)C(O)=C6)OC(=O)C4=C57)=C3C(=O)OC2C(O[Si](C)(C)C)C1O[Si](C)(C)C	5525.5	Semi standard non polar	33892256
Castacrenin B,3TMS,isomer #37	C[Si](C)(C)OC1=C(O[Si](C)(C)C)C(C2=C(O)C(O)=C3OC(=O)C4=C5C(=C(O)C(O)=C4)OC(=O)C2=C35)=C2C(=O)OC3C(OC(CO)C(O)C3O)C2=C1O[Si](C)(C)C	5441.2	Semi standard non polar	33892256
Castacrenin B,3TMS,isomer #38	C[Si](C)(C)OC1=C(O)C(C2=C(O[Si](C)(C)C)C(O)=C3OC(=O)C4=C5C(=C(O)C(O)=C4)OC(=O)C2=C35)=C2C(=O)OC3C(OC(CO)C(O)C3O)C2=C1O[Si](C)(C)C	5373.9	Semi standard non polar	33892256
Castacrenin B,3TMS,isomer #39	C[Si](C)(C)OC1=C(O)C(C2=C(O)C(O[Si](C)(C)C)=C3OC(=O)C4=C5C(=C(O)C(O)=C4)OC(=O)C2=C35)=C2C(=O)OC3C(OC(CO)C(O)C3O)C2=C1O[Si](C)(C)C	5381.7	Semi standard non polar	33892256
Castacrenin B,3TMS,isomer #4	C[Si](C)(C)OCC1OC2C3=C(O[Si](C)(C)C)C(O)=C(O)C(C4=C(O)C(O[Si](C)(C)C)=C5OC(=O)C6=C7C(=C(O)C(O)=C6)OC(=O)C4=C57)=C3C(=O)OC2C(O)C1O	5338.8	Semi standard non polar	33892256
Castacrenin B,3TMS,isomer #40	C[Si](C)(C)OC1=CC2=C3C(=C1O)OC(=O)C1=C(C4=C(O)C(O[Si](C)(C)C)=C(O[Si](C)(C)C)C5=C4C(=O)OC4C5OC(CO)C(O)C4O)C(O)=C(O)C(=C13)OC2=O	5369.0	Semi standard non polar	33892256
Castacrenin B,3TMS,isomer #41	C[Si](C)(C)OC1=C(O)C(C2=C(O)C(O)=C3OC(=O)C4=C5C(=C(O[Si](C)(C)C)C(O)=C4)OC(=O)C2=C35)=C2C(=O)OC3C(OC(CO)C(O)C3O)C2=C1O[Si](C)(C)C	5360.3	Semi standard non polar	33892256
Castacrenin B,3TMS,isomer #42	C[Si](C)(C)OC1=C(O)C(C2=C(O)C(O)=C3OC(=O)C4=C5C(=C(O)C(O)=C4)OC(=O)C2=C35)=C2C(=O)OC3C(OC(CO)C(O[Si](C)(C)C)C3O)C2=C1O[Si](C)(C)C	5389.6	Semi standard non polar	33892256
Castacrenin B,3TMS,isomer #43	C[Si](C)(C)OC1=C(O)C(C2=C(O)C(O)=C3OC(=O)C4=C5C(=C(O)C(O)=C4)OC(=O)C2=C35)=C2C(=O)OC3C(OC(CO)C(O)C3O[Si](C)(C)C)C2=C1O[Si](C)(C)C	5411.4	Semi standard non polar	33892256
Castacrenin B,3TMS,isomer #44	C[Si](C)(C)OC1=C(O)C(O[Si](C)(C)C)=C2C(=C1C1=C(O[Si](C)(C)C)C(O)=C3OC(=O)C4=C5C(=C(O)C(O)=C4)OC(=O)C1=C35)C(=O)OC1C2OC(CO)C(O)C1O	5385.9	Semi standard non polar	33892256
Castacrenin B,3TMS,isomer #45	C[Si](C)(C)OC1=C(O)C(O[Si](C)(C)C)=C2C(=C1C1=C(O)C(O[Si](C)(C)C)=C3OC(=O)C4=C5C(=C(O)C(O)=C4)OC(=O)C1=C35)C(=O)OC1C2OC(CO)C(O)C1O	5401.7	Semi standard non polar	33892256
Castacrenin B,3TMS,isomer #46	C[Si](C)(C)OC1=CC2=C3C(=C1O)OC(=O)C1=C(C4=C(O[Si](C)(C)C)C(O)=C(O[Si](C)(C)C)C5=C4C(=O)OC4C5OC(CO)C(O)C4O)C(O)=C(O)C(=C13)OC2=O	5386.4	Semi standard non polar	33892256
Castacrenin B,3TMS,isomer #47	C[Si](C)(C)OC1=C(O)C(O[Si](C)(C)C)=C2C(=C1C1=C(O)C(O)=C3OC(=O)C4=C5C(=C(O[Si](C)(C)C)C(O)=C4)OC(=O)C1=C35)C(=O)OC1C2OC(CO)C(O)C1O	5381.9	Semi standard non polar	33892256
Castacrenin B,3TMS,isomer #48	C[Si](C)(C)OC1=C(O)C(O[Si](C)(C)C)=C2C(=C1C1=C(O)C(O)=C3OC(=O)C4=C5C(=C(O)C(O)=C4)OC(=O)C1=C35)C(=O)OC1C2OC(CO)C(O[Si](C)(C)C)C1O	5409.1	Semi standard non polar	33892256
Castacrenin B,3TMS,isomer #49	C[Si](C)(C)OC1=C(O)C(O[Si](C)(C)C)=C2C(=C1C1=C(O)C(O)=C3OC(=O)C4=C5C(=C(O)C(O)=C4)OC(=O)C1=C35)C(=O)OC1C2OC(CO)C(O)C1O[Si](C)(C)C	5433.9	Semi standard non polar	33892256
Castacrenin B,3TMS,isomer #5	C[Si](C)(C)OCC1OC2C3=C(O[Si](C)(C)C)C(O)=C(O)C(C4=C(O)C(O)=C5OC(=O)C6=C7C(=C(O)C(O[Si](C)(C)C)=C6)OC(=O)C4=C57)=C3C(=O)OC2C(O)C1O	5353.7	Semi standard non polar	33892256
Castacrenin B,3TMS,isomer #50	C[Si](C)(C)OC1=C(O)C(O)=C(C2=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3OC(=O)C4=C5C(=C(O)C(O)=C4)OC(=O)C2=C35)C2=C1C1OC(CO)C(O)C(O)C1OC2=O	5397.0	Semi standard non polar	33892256
Castacrenin B,3TMS,isomer #51	C[Si](C)(C)OC1=CC2=C3C(=C1O)OC(=O)C1=C(C4=C(O)C(O)=C(O[Si](C)(C)C)C5=C4C(=O)OC4C5OC(CO)C(O)C4O)C(O[Si](C)(C)C)=C(O)C(=C13)OC2=O	5341.0	Semi standard non polar	33892256
Castacrenin B,3TMS,isomer #52	C[Si](C)(C)OC1=C(O)C(O)=C(C2=C(O[Si](C)(C)C)C(O)=C3OC(=O)C4=C5C(=C(O[Si](C)(C)C)C(O)=C4)OC(=O)C2=C35)C2=C1C1OC(CO)C(O)C(O)C1OC2=O	5337.6	Semi standard non polar	33892256
Castacrenin B,3TMS,isomer #53	C[Si](C)(C)OC1=C(O)C(O)=C(C2=C(O[Si](C)(C)C)C(O)=C3OC(=O)C4=C5C(=C(O)C(O)=C4)OC(=O)C2=C35)C2=C1C1OC(CO)C(O[Si](C)(C)C)C(O)C1OC2=O	5357.2	Semi standard non polar	33892256
Castacrenin B,3TMS,isomer #54	C[Si](C)(C)OC1=C(O)C(O)=C(C2=C(O[Si](C)(C)C)C(O)=C3OC(=O)C4=C5C(=C(O)C(O)=C4)OC(=O)C2=C35)C2=C1C1OC(CO)C(O)C(O[Si](C)(C)C)C1OC2=O	5377.8	Semi standard non polar	33892256
Castacrenin B,3TMS,isomer #55	C[Si](C)(C)OC1=CC2=C3C(=C1O)OC(=O)C1=C(C4=C(O)C(O)=C(O[Si](C)(C)C)C5=C4C(=O)OC4C5OC(CO)C(O)C4O)C(O)=C(O[Si](C)(C)C)C(=C13)OC2=O	5343.4	Semi standard non polar	33892256
Castacrenin B,3TMS,isomer #56	C[Si](C)(C)OC1=C(O)C(O)=C(C2=C(O)C(O[Si](C)(C)C)=C3OC(=O)C4=C5C(=C(O[Si](C)(C)C)C(O)=C4)OC(=O)C2=C35)C2=C1C1OC(CO)C(O)C(O)C1OC2=O	5337.6	Semi standard non polar	33892256
Castacrenin B,3TMS,isomer #57	C[Si](C)(C)OC1=C(O)C(O)=C(C2=C(O)C(O[Si](C)(C)C)=C3OC(=O)C4=C5C(=C(O)C(O)=C4)OC(=O)C2=C35)C2=C1C1OC(CO)C(O[Si](C)(C)C)C(O)C1OC2=O	5361.3	Semi standard non polar	33892256
Castacrenin B,3TMS,isomer #58	C[Si](C)(C)OC1=C(O)C(O)=C(C2=C(O)C(O[Si](C)(C)C)=C3OC(=O)C4=C5C(=C(O)C(O)=C4)OC(=O)C2=C35)C2=C1C1OC(CO)C(O)C(O[Si](C)(C)C)C1OC2=O	5381.5	Semi standard non polar	33892256
Castacrenin B,3TMS,isomer #59	C[Si](C)(C)OC1=CC2=C3C(=C1O)OC(=O)C1=C(C4=C(O)C(O)=C(O[Si](C)(C)C)C5=C4C(=O)OC4C5OC(CO)C(O[Si](C)(C)C)C4O)C(O)=C(O)C(=C13)OC2=O	5368.5	Semi standard non polar	33892256
Castacrenin B,3TMS,isomer #6	C[Si](C)(C)OCC1OC2C3=C(O[Si](C)(C)C)C(O)=C(O)C(C4=C(O)C(O)=C5OC(=O)C6=C7C(=C(O[Si](C)(C)C)C(O)=C6)OC(=O)C4=C57)=C3C(=O)OC2C(O)C1O	5338.5	Semi standard non polar	33892256
Castacrenin B,3TMS,isomer #60	C[Si](C)(C)OC1=CC2=C3C(=C1O)OC(=O)C1=C(C4=C(O)C(O)=C(O[Si](C)(C)C)C5=C4C(=O)OC4C5OC(CO)C(O)C4O[Si](C)(C)C)C(O)=C(O)C(=C13)OC2=O	5390.6	Semi standard non polar	33892256
Castacrenin B,3TMS,isomer #61	C[Si](C)(C)OC1=CC2=C3C(=C1O[Si](C)(C)C)OC(=O)C1=C(C4=C(O)C(O)=C(O[Si](C)(C)C)C5=C4C(=O)OC4C5OC(CO)C(O)C4O)C(O)=C(O)C(=C13)OC2=O	5413.6	Semi standard non polar	33892256
Castacrenin B,3TMS,isomer #62	C[Si](C)(C)OC1=C(O)C(O)=C(C2=C(O)C(O)=C3OC(=O)C4=C5C(=C(O[Si](C)(C)C)C(O)=C4)OC(=O)C2=C35)C2=C1C1OC(CO)C(O[Si](C)(C)C)C(O)C1OC2=O	5352.3	Semi standard non polar	33892256
Castacrenin B,3TMS,isomer #63	C[Si](C)(C)OC1=C(O)C(O)=C(C2=C(O)C(O)=C3OC(=O)C4=C5C(=C(O[Si](C)(C)C)C(O)=C4)OC(=O)C2=C35)C2=C1C1OC(CO)C(O)C(O[Si](C)(C)C)C1OC2=O	5372.9	Semi standard non polar	33892256
Castacrenin B,3TMS,isomer #64	C[Si](C)(C)OC1=C(O)C(O)=C(C2=C(O)C(O)=C3OC(=O)C4=C5C(=C(O)C(O)=C4)OC(=O)C2=C35)C2=C1C1OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1OC2=O	5422.9	Semi standard non polar	33892256
Castacrenin B,3TMS,isomer #65	C[Si](C)(C)OC1=C(O)C2=C(C(=O)OC3C2OC(CO)C(O)C3O)C(C2=C(O[Si](C)(C)C)C(O)=C3OC(=O)C4=C5C(=C(O)C(O)=C4)OC(=O)C2=C35)=C1O[Si](C)(C)C	5396.4	Semi standard non polar	33892256
Castacrenin B,3TMS,isomer #66	C[Si](C)(C)OC1=C(O)C2=C(C(=O)OC3C2OC(CO)C(O)C3O)C(C2=C(O)C(O[Si](C)(C)C)=C3OC(=O)C4=C5C(=C(O)C(O)=C4)OC(=O)C2=C35)=C1O[Si](C)(C)C	5407.4	Semi standard non polar	33892256
Castacrenin B,3TMS,isomer #67	C[Si](C)(C)OC1=CC2=C3C(=C1O)OC(=O)C1=C(C4=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C(O)C5=C4C(=O)OC4C5OC(CO)C(O)C4O)C(O)=C(O)C(=C13)OC2=O	5394.7	Semi standard non polar	33892256
Castacrenin B,3TMS,isomer #68	C[Si](C)(C)OC1=C(O)C2=C(C(=O)OC3C2OC(CO)C(O)C3O)C(C2=C(O)C(O)=C3OC(=O)C4=C5C(=C(O[Si](C)(C)C)C(O)=C4)OC(=O)C2=C35)=C1O[Si](C)(C)C	5384.6	Semi standard non polar	33892256
Castacrenin B,3TMS,isomer #69	C[Si](C)(C)OC1=C(O)C2=C(C(=O)OC3C2OC(CO)C(O[Si](C)(C)C)C3O)C(C2=C(O)C(O)=C3OC(=O)C4=C5C(=C(O)C(O)=C4)OC(=O)C2=C35)=C1O[Si](C)(C)C	5424.8	Semi standard non polar	33892256
Castacrenin B,3TMS,isomer #7	C[Si](C)(C)OCC1OC2C3=C(O[Si](C)(C)C)C(O)=C(O)C(C4=C(O)C(O)=C5OC(=O)C6=C7C(=C(O)C(O)=C6)OC(=O)C4=C57)=C3C(=O)OC2C(O[Si](C)(C)C)C1O	5401.1	Semi standard non polar	33892256
Castacrenin B,3TMS,isomer #70	C[Si](C)(C)OC1=C(O)C2=C(C(=O)OC3C2OC(CO)C(O)C3O[Si](C)(C)C)C(C2=C(O)C(O)=C3OC(=O)C4=C5C(=C(O)C(O)=C4)OC(=O)C2=C35)=C1O[Si](C)(C)C	5441.2	Semi standard non polar	33892256
Castacrenin B,3TMS,isomer #71	C[Si](C)(C)OC1=C(O)C(C2=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3OC(=O)C4=C5C(=C(O)C(O)=C4)OC(=O)C2=C35)=C2C(=O)OC3C(OC(CO)C(O)C3O)C2=C1O	5401.7	Semi standard non polar	33892256
Castacrenin B,3TMS,isomer #72	C[Si](C)(C)OC1=CC2=C3C(=C1O)OC(=O)C1=C(C4=C(O)C(O[Si](C)(C)C)=C(O)C5=C4C(=O)OC4C5OC(CO)C(O)C4O)C(O[Si](C)(C)C)=C(O)C(=C13)OC2=O	5369.0	Semi standard non polar	33892256
Castacrenin B,3TMS,isomer #73	C[Si](C)(C)OC1=C(O)C(C2=C(O[Si](C)(C)C)C(O)=C3OC(=O)C4=C5C(=C(O[Si](C)(C)C)C(O)=C4)OC(=O)C2=C35)=C2C(=O)OC3C(OC(CO)C(O)C3O)C2=C1O	5354.3	Semi standard non polar	33892256
Castacrenin B,3TMS,isomer #74	C[Si](C)(C)OC1=C(O)C(C2=C(O[Si](C)(C)C)C(O)=C3OC(=O)C4=C5C(=C(O)C(O)=C4)OC(=O)C2=C35)=C2C(=O)OC3C(OC(CO)C(O[Si](C)(C)C)C3O)C2=C1O	5383.2	Semi standard non polar	33892256
Castacrenin B,3TMS,isomer #75	C[Si](C)(C)OC1=C(O)C(C2=C(O[Si](C)(C)C)C(O)=C3OC(=O)C4=C5C(=C(O)C(O)=C4)OC(=O)C2=C35)=C2C(=O)OC3C(OC(CO)C(O)C3O[Si](C)(C)C)C2=C1O	5400.8	Semi standard non polar	33892256
Castacrenin B,3TMS,isomer #76	C[Si](C)(C)OC1=CC2=C3C(=C1O)OC(=O)C1=C(C4=C(O)C(O[Si](C)(C)C)=C(O)C5=C4C(=O)OC4C5OC(CO)C(O)C4O)C(O)=C(O[Si](C)(C)C)C(=C13)OC2=O	5393.8	Semi standard non polar	33892256
Castacrenin B,3TMS,isomer #77	C[Si](C)(C)OC1=C(O)C(C2=C(O)C(O[Si](C)(C)C)=C3OC(=O)C4=C5C(=C(O[Si](C)(C)C)C(O)=C4)OC(=O)C2=C35)=C2C(=O)OC3C(OC(CO)C(O)C3O)C2=C1O	5383.2	Semi standard non polar	33892256
Castacrenin B,3TMS,isomer #78	C[Si](C)(C)OC1=C(O)C(C2=C(O)C(O[Si](C)(C)C)=C3OC(=O)C4=C5C(=C(O)C(O)=C4)OC(=O)C2=C35)=C2C(=O)OC3C(OC(CO)C(O[Si](C)(C)C)C3O)C2=C1O	5400.2	Semi standard non polar	33892256
Castacrenin B,3TMS,isomer #79	C[Si](C)(C)OC1=C(O)C(C2=C(O)C(O[Si](C)(C)C)=C3OC(=O)C4=C5C(=C(O)C(O)=C4)OC(=O)C2=C35)=C2C(=O)OC3C(OC(CO)C(O)C3O[Si](C)(C)C)C2=C1O	5413.2	Semi standard non polar	33892256
Castacrenin B,3TMS,isomer #8	C[Si](C)(C)OCC1OC2C3=C(O[Si](C)(C)C)C(O)=C(O)C(C4=C(O)C(O)=C5OC(=O)C6=C7C(=C(O)C(O)=C6)OC(=O)C4=C57)=C3C(=O)OC2C(O)C1O[Si](C)(C)C	5399.8	Semi standard non polar	33892256
Castacrenin B,3TMS,isomer #80	C[Si](C)(C)OC1=CC2=C3C(=C1O)OC(=O)C1=C(C4=C(O)C(O[Si](C)(C)C)=C(O)C5=C4C(=O)OC4C5OC(CO)C(O[Si](C)(C)C)C4O)C(O)=C(O)C(=C13)OC2=O	5401.4	Semi standard non polar	33892256
Castacrenin B,3TMS,isomer #81	C[Si](C)(C)OC1=CC2=C3C(=C1O)OC(=O)C1=C(C4=C(O)C(O[Si](C)(C)C)=C(O)C5=C4C(=O)OC4C5OC(CO)C(O)C4O[Si](C)(C)C)C(O)=C(O)C(=C13)OC2=O	5418.1	Semi standard non polar	33892256
Castacrenin B,3TMS,isomer #82	C[Si](C)(C)OC1=CC2=C3C(=C1O[Si](C)(C)C)OC(=O)C1=C(C4=C(O)C(O[Si](C)(C)C)=C(O)C5=C4C(=O)OC4C5OC(CO)C(O)C4O)C(O)=C(O)C(=C13)OC2=O	5416.8	Semi standard non polar	33892256
Castacrenin B,3TMS,isomer #83	C[Si](C)(C)OC1=C(O)C(C2=C(O)C(O)=C3OC(=O)C4=C5C(=C(O[Si](C)(C)C)C(O)=C4)OC(=O)C2=C35)=C2C(=O)OC3C(OC(CO)C(O[Si](C)(C)C)C3O)C2=C1O	5385.5	Semi standard non polar	33892256
Castacrenin B,3TMS,isomer #84	C[Si](C)(C)OC1=C(O)C(C2=C(O)C(O)=C3OC(=O)C4=C5C(=C(O[Si](C)(C)C)C(O)=C4)OC(=O)C2=C35)=C2C(=O)OC3C(OC(CO)C(O)C3O[Si](C)(C)C)C2=C1O	5401.8	Semi standard non polar	33892256
Castacrenin B,3TMS,isomer #85	C[Si](C)(C)OC1=C(O)C(C2=C(O)C(O)=C3OC(=O)C4=C5C(=C(O)C(O)=C4)OC(=O)C2=C35)=C2C(=O)OC3C(OC(CO)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C2=C1O	5459.4	Semi standard non polar	33892256
Castacrenin B,3TMS,isomer #86	C[Si](C)(C)OC1=C(O)C(O)=C2C(=C1C1=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3OC(=O)C4=C5C(=C(O)C(O)=C4)OC(=O)C1=C35)C(=O)OC1C2OC(CO)C(O)C1O	5423.8	Semi standard non polar	33892256
Castacrenin B,3TMS,isomer #87	C[Si](C)(C)OC1=CC2=C3C(=C1O)OC(=O)C1=C(C4=C(O[Si](C)(C)C)C(O)=C(O)C5=C4C(=O)OC4C5OC(CO)C(O)C4O)C(O[Si](C)(C)C)=C(O)C(=C13)OC2=O	5355.7	Semi standard non polar	33892256
Castacrenin B,3TMS,isomer #88	C[Si](C)(C)OC1=C(O)C(O)=C2C(=C1C1=C(O[Si](C)(C)C)C(O)=C3OC(=O)C4=C5C(=C(O[Si](C)(C)C)C(O)=C4)OC(=O)C1=C35)C(=O)OC1C2OC(CO)C(O)C1O	5351.9	Semi standard non polar	33892256
Castacrenin B,3TMS,isomer #89	C[Si](C)(C)OC1=C(O)C(O)=C2C(=C1C1=C(O[Si](C)(C)C)C(O)=C3OC(=O)C4=C5C(=C(O)C(O)=C4)OC(=O)C1=C35)C(=O)OC1C2OC(CO)C(O[Si](C)(C)C)C1O	5386.0	Semi standard non polar	33892256
Castacrenin B,3TMS,isomer #9	C[Si](C)(C)OCC1OC2C3=C(O)C(O[Si](C)(C)C)=C(O[Si](C)(C)C)C(C4=C(O)C(O)=C5OC(=O)C6=C7C(=C(O)C(O)=C6)OC(=O)C4=C57)=C3C(=O)OC2C(O)C1O	5411.0	Semi standard non polar	33892256
Castacrenin B,3TMS,isomer #90	C[Si](C)(C)OC1=C(O)C(O)=C2C(=C1C1=C(O[Si](C)(C)C)C(O)=C3OC(=O)C4=C5C(=C(O)C(O)=C4)OC(=O)C1=C35)C(=O)OC1C2OC(CO)C(O)C1O[Si](C)(C)C	5396.3	Semi standard non polar	33892256
Castacrenin B,3TMS,isomer #91	C[Si](C)(C)OC1=CC2=C3C(=C1O)OC(=O)C1=C(C4=C(O[Si](C)(C)C)C(O)=C(O)C5=C4C(=O)OC4C5OC(CO)C(O)C4O)C(O)=C(O[Si](C)(C)C)C(=C13)OC2=O	5362.2	Semi standard non polar	33892256
Castacrenin B,3TMS,isomer #92	C[Si](C)(C)OC1=C(O)C(O)=C2C(=C1C1=C(O)C(O[Si](C)(C)C)=C3OC(=O)C4=C5C(=C(O[Si](C)(C)C)C(O)=C4)OC(=O)C1=C35)C(=O)OC1C2OC(CO)C(O)C1O	5358.6	Semi standard non polar	33892256
Castacrenin B,3TMS,isomer #93	C[Si](C)(C)OC1=C(O)C(O)=C2C(=C1C1=C(O)C(O[Si](C)(C)C)=C3OC(=O)C4=C5C(=C(O)C(O)=C4)OC(=O)C1=C35)C(=O)OC1C2OC(CO)C(O[Si](C)(C)C)C1O	5392.3	Semi standard non polar	33892256
Castacrenin B,3TMS,isomer #94	C[Si](C)(C)OC1=C(O)C(O)=C2C(=C1C1=C(O)C(O[Si](C)(C)C)=C3OC(=O)C4=C5C(=C(O)C(O)=C4)OC(=O)C1=C35)C(=O)OC1C2OC(CO)C(O)C1O[Si](C)(C)C	5402.1	Semi standard non polar	33892256
Castacrenin B,3TMS,isomer #95	C[Si](C)(C)OC1=CC2=C3C(=C1O)OC(=O)C1=C(C4=C(O[Si](C)(C)C)C(O)=C(O)C5=C4C(=O)OC4C5OC(CO)C(O[Si](C)(C)C)C4O)C(O)=C(O)C(=C13)OC2=O	5395.0	Semi standard non polar	33892256
Castacrenin B,3TMS,isomer #96	C[Si](C)(C)OC1=CC2=C3C(=C1O)OC(=O)C1=C(C4=C(O[Si](C)(C)C)C(O)=C(O)C5=C4C(=O)OC4C5OC(CO)C(O)C4O[Si](C)(C)C)C(O)=C(O)C(=C13)OC2=O	5408.8	Semi standard non polar	33892256
Castacrenin B,3TMS,isomer #97	C[Si](C)(C)OC1=CC2=C3C(=C1O[Si](C)(C)C)OC(=O)C1=C(C4=C(O[Si](C)(C)C)C(O)=C(O)C5=C4C(=O)OC4C5OC(CO)C(O)C4O)C(O)=C(O)C(=C13)OC2=O	5437.7	Semi standard non polar	33892256
Castacrenin B,3TMS,isomer #98	C[Si](C)(C)OC1=C(O)C(O)=C2C(=C1C1=C(O)C(O)=C3OC(=O)C4=C5C(=C(O[Si](C)(C)C)C(O)=C4)OC(=O)C1=C35)C(=O)OC1C2OC(CO)C(O[Si](C)(C)C)C1O	5381.0	Semi standard non polar	33892256
Castacrenin B,3TMS,isomer #99	C[Si](C)(C)OC1=C(O)C(O)=C2C(=C1C1=C(O)C(O)=C3OC(=O)C4=C5C(=C(O[Si](C)(C)C)C(O)=C4)OC(=O)C1=C35)C(=O)OC1C2OC(CO)C(O)C1O[Si](C)(C)C	5392.2	Semi standard non polar	33892256
Castacrenin B,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC1OC2C3=C(O)C(O)=C(O)C(C4=C(O)C(O)=C5OC(=O)C6=C7C(=C(O)C(O)=C6)OC(=O)C4=C57)=C3C(=O)OC2C(O)C1O	5885.2	Semi standard non polar	33892256
Castacrenin B,1TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OC1C(CO)OC2C3=C(O)C(O)=C(O)C(C4=C(O)C(O)=C5OC(=O)C6=C7C(=C(O)C(O)=C6)OC(=O)C4=C57)=C3C(=O)OC2C1O	5980.9	Semi standard non polar	33892256
Castacrenin B,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1=C(O)C(O)=C(C2=C(O)C(O)=C3OC(=O)C4=C5C(=C(O)C(O)=C4)OC(=O)C2=C35)C2=C1C1OC(CO)C(O)C(O)C1OC2=O	5874.9	Semi standard non polar	33892256
Castacrenin B,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1=C(O)C(C2=C(O)C(O)=C3OC(=O)C4=C5C(=C(O)C(O)=C4)OC(=O)C2=C35)=C2C(=O)OC3C(OC(CO)C(O)C3O)C2=C1O	5892.7	Semi standard non polar	33892256
Castacrenin B,1TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1=C(O)C(O)=C2C(=C1C1=C(O)C(O)=C3OC(=O)C4=C5C(=C(O)C(O)=C4)OC(=O)C1=C35)C(=O)OC1C2OC(CO)C(O)C1O	5913.0	Semi standard non polar	33892256
Castacrenin B,1TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC1=C(O)C=C2C(=O)OC3=C4C(=C(C5=C(O)C(O)=C(O)C6=C5C(=O)OC5C6OC(CO)C(O)C5O)C(O)=C3O)C(=O)OC1=C24	5902.8	Semi standard non polar	33892256
Castacrenin B,1TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC1=CC2=C3C(=C1O)OC(=O)C1=C(C4=C(O)C(O)=C(O)C5=C4C(=O)OC4C5OC(CO)C(O)C4O)C(O)=C(O)C(=C13)OC2=O	5924.0	Semi standard non polar	33892256
Castacrenin B,1TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC1=C(O)C(C2=C(O)C(O)=C(O)C3=C2C(=O)OC2C3OC(CO)C(O)C2O)=C2C(=O)OC3=C4C(=CC(O)=C3O)C(=O)OC1=C24	5917.9	Semi standard non polar	33892256
Castacrenin B,1TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC1=C(O)C2=C3C(=C1C1=C(O)C(O)=C(O)C4=C1C(=O)OC1C4OC(CO)C(O)C1O)C(=O)OC1=C(O)C(O)=CC(=C13)C(=O)O2	5904.7	Semi standard non polar	33892256
Castacrenin B,1TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC1C(O)C(CO)OC2C3=C(O)C(O)=C(O)C(C4=C(O)C(O)=C5OC(=O)C6=C7C(=C(O)C(O)=C6)OC(=O)C4=C57)=C3C(=O)OC21	5991.2	Semi standard non polar	33892256
Castacrenin B,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC1OC2C3=C(O[Si](C)(C)C(C)(C)C)C(O)=C(O)C(C4=C(O)C(O)=C5OC(=O)C6=C7C(=C(O)C(O)=C6)OC(=O)C4=C57)=C3C(=O)OC2C(O)C1O	5878.8	Semi standard non polar	33892256
Castacrenin B,2TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OC1=C(O)C(C2=C(O)C(O)=C3OC(=O)C4=C5C(=C(O)C(O)=C4)OC(=O)C2=C35)=C2C(=O)OC3C(OC(CO)C(O)C3O)C2=C1O[Si](C)(C)C(C)(C)C	5895.6	Semi standard non polar	33892256
Castacrenin B,2TBDMS,isomer #11	CC(C)(C)[Si](C)(C)OC1=C(O)C(O[Si](C)(C)C(C)(C)C)=C2C(=C1C1=C(O)C(O)=C3OC(=O)C4=C5C(=C(O)C(O)=C4)OC(=O)C1=C35)C(=O)OC1C2OC(CO)C(O)C1O	5908.9	Semi standard non polar	33892256
Castacrenin B,2TBDMS,isomer #12	CC(C)(C)[Si](C)(C)OC1=C(O)C(O)=C(C2=C(O[Si](C)(C)C(C)(C)C)C(O)=C3OC(=O)C4=C5C(=C(O)C(O)=C4)OC(=O)C2=C35)C2=C1C1OC(CO)C(O)C(O)C1OC2=O	5859.1	Semi standard non polar	33892256
Castacrenin B,2TBDMS,isomer #13	CC(C)(C)[Si](C)(C)OC1=C(O)C(O)=C(C2=C(O)C(O[Si](C)(C)C(C)(C)C)=C3OC(=O)C4=C5C(=C(O)C(O)=C4)OC(=O)C2=C35)C2=C1C1OC(CO)C(O)C(O)C1OC2=O	5865.3	Semi standard non polar	33892256
Castacrenin B,2TBDMS,isomer #14	CC(C)(C)[Si](C)(C)OC1=CC2=C3C(=C1O)OC(=O)C1=C(C4=C(O)C(O)=C(O[Si](C)(C)C(C)(C)C)C5=C4C(=O)OC4C5OC(CO)C(O)C4O)C(O)=C(O)C(=C13)OC2=O	5863.2	Semi standard non polar	33892256
Castacrenin B,2TBDMS,isomer #15	CC(C)(C)[Si](C)(C)OC1=C(O)C(O)=C(C2=C(O)C(O)=C3OC(=O)C4=C5C(=C(O[Si](C)(C)C(C)(C)C)C(O)=C4)OC(=O)C2=C35)C2=C1C1OC(CO)C(O)C(O)C1OC2=O	5857.1	Semi standard non polar	33892256
Castacrenin B,2TBDMS,isomer #16	CC(C)(C)[Si](C)(C)OC1=C(O)C(O)=C(C2=C(O)C(O)=C3OC(=O)C4=C5C(=C(O)C(O)=C4)OC(=O)C2=C35)C2=C1C1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C1OC2=O	5928.8	Semi standard non polar	33892256
Castacrenin B,2TBDMS,isomer #17	CC(C)(C)[Si](C)(C)OC1=C(O)C(O)=C(C2=C(O)C(O)=C3OC(=O)C4=C5C(=C(O)C(O)=C4)OC(=O)C2=C35)C2=C1C1OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C1OC2=O	5953.5	Semi standard non polar	33892256
Castacrenin B,2TBDMS,isomer #18	CC(C)(C)[Si](C)(C)OC1=C(O)C2=C(C(=O)OC3C2OC(CO)C(O)C3O)C(C2=C(O)C(O)=C3OC(=O)C4=C5C(=C(O)C(O)=C4)OC(=O)C2=C35)=C1O[Si](C)(C)C(C)(C)C	5933.0	Semi standard non polar	33892256
Castacrenin B,2TBDMS,isomer #19	CC(C)(C)[Si](C)(C)OC1=C(O)C(C2=C(O[Si](C)(C)C(C)(C)C)C(O)=C3OC(=O)C4=C5C(=C(O)C(O)=C4)OC(=O)C2=C35)=C2C(=O)OC3C(OC(CO)C(O)C3O)C2=C1O	5869.1	Semi standard non polar	33892256
Castacrenin B,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OCC1OC2C3=C(O)C(O[Si](C)(C)C(C)(C)C)=C(O)C(C4=C(O)C(O)=C5OC(=O)C6=C7C(=C(O)C(O)=C6)OC(=O)C4=C57)=C3C(=O)OC2C(O)C1O	5899.6	Semi standard non polar	33892256
Castacrenin B,2TBDMS,isomer #20	CC(C)(C)[Si](C)(C)OC1=C(O)C(C2=C(O)C(O[Si](C)(C)C(C)(C)C)=C3OC(=O)C4=C5C(=C(O)C(O)=C4)OC(=O)C2=C35)=C2C(=O)OC3C(OC(CO)C(O)C3O)C2=C1O	5879.3	Semi standard non polar	33892256
Castacrenin B,2TBDMS,isomer #21	CC(C)(C)[Si](C)(C)OC1=CC2=C3C(=C1O)OC(=O)C1=C(C4=C(O)C(O[Si](C)(C)C(C)(C)C)=C(O)C5=C4C(=O)OC4C5OC(CO)C(O)C4O)C(O)=C(O)C(=C13)OC2=O	5873.9	Semi standard non polar	33892256
Castacrenin B,2TBDMS,isomer #22	CC(C)(C)[Si](C)(C)OC1=C(O)C(C2=C(O)C(O)=C3OC(=O)C4=C5C(=C(O[Si](C)(C)C(C)(C)C)C(O)=C4)OC(=O)C2=C35)=C2C(=O)OC3C(OC(CO)C(O)C3O)C2=C1O	5871.6	Semi standard non polar	33892256
Castacrenin B,2TBDMS,isomer #23	CC(C)(C)[Si](C)(C)OC1=C(O)C(C2=C(O)C(O)=C3OC(=O)C4=C5C(=C(O)C(O)=C4)OC(=O)C2=C35)=C2C(=O)OC3C(OC(CO)C(O[Si](C)(C)C(C)(C)C)C3O)C2=C1O	5943.8	Semi standard non polar	33892256
Castacrenin B,2TBDMS,isomer #24	CC(C)(C)[Si](C)(C)OC1=C(O)C(C2=C(O)C(O)=C3OC(=O)C4=C5C(=C(O)C(O)=C4)OC(=O)C2=C35)=C2C(=O)OC3C(OC(CO)C(O)C3O[Si](C)(C)C(C)(C)C)C2=C1O	5961.0	Semi standard non polar	33892256
Castacrenin B,2TBDMS,isomer #25	CC(C)(C)[Si](C)(C)OC1=C(O)C(O)=C2C(=C1C1=C(O[Si](C)(C)C(C)(C)C)C(O)=C3OC(=O)C4=C5C(=C(O)C(O)=C4)OC(=O)C1=C35)C(=O)OC1C2OC(CO)C(O)C1O	5897.5	Semi standard non polar	33892256
Castacrenin B,2TBDMS,isomer #26	CC(C)(C)[Si](C)(C)OC1=C(O)C(O)=C2C(=C1C1=C(O)C(O[Si](C)(C)C(C)(C)C)=C3OC(=O)C4=C5C(=C(O)C(O)=C4)OC(=O)C1=C35)C(=O)OC1C2OC(CO)C(O)C1O	5904.1	Semi standard non polar	33892256
Castacrenin B,2TBDMS,isomer #27	CC(C)(C)[Si](C)(C)OC1=CC2=C3C(=C1O)OC(=O)C1=C(C4=C(O[Si](C)(C)C(C)(C)C)C(O)=C(O)C5=C4C(=O)OC4C5OC(CO)C(O)C4O)C(O)=C(O)C(=C13)OC2=O	5900.4	Semi standard non polar	33892256
Castacrenin B,2TBDMS,isomer #28	CC(C)(C)[Si](C)(C)OC1=C(O)C(O)=C2C(=C1C1=C(O)C(O)=C3OC(=O)C4=C5C(=C(O[Si](C)(C)C(C)(C)C)C(O)=C4)OC(=O)C1=C35)C(=O)OC1C2OC(CO)C(O)C1O	5893.9	Semi standard non polar	33892256
Castacrenin B,2TBDMS,isomer #29	CC(C)(C)[Si](C)(C)OC1=C(O)C(O)=C2C(=C1C1=C(O)C(O)=C3OC(=O)C4=C5C(=C(O)C(O)=C4)OC(=O)C1=C35)C(=O)OC1C2OC(CO)C(O[Si](C)(C)C(C)(C)C)C1O	5977.7	Semi standard non polar	33892256
Castacrenin B,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OCC1OC2C3=C(O)C(O)=C(O[Si](C)(C)C(C)(C)C)C(C4=C(O)C(O)=C5OC(=O)C6=C7C(=C(O)C(O)=C6)OC(=O)C4=C57)=C3C(=O)OC2C(O)C1O	5930.3	Semi standard non polar	33892256
Castacrenin B,2TBDMS,isomer #30	CC(C)(C)[Si](C)(C)OC1=C(O)C(O)=C2C(=C1C1=C(O)C(O)=C3OC(=O)C4=C5C(=C(O)C(O)=C4)OC(=O)C1=C35)C(=O)OC1C2OC(CO)C(O)C1O[Si](C)(C)C(C)(C)C	5990.0	Semi standard non polar	33892256
Castacrenin B,2TBDMS,isomer #31	CC(C)(C)[Si](C)(C)OC1=CC2=C3C(=C1O[Si](C)(C)C(C)(C)C)OC(=O)C1=C(C4=C(O)C(O)=C(O)C5=C4C(=O)OC4C5OC(CO)C(O)C4O)C(O)=C(O)C(=C13)OC2=O	5943.8	Semi standard non polar	33892256
Castacrenin B,2TBDMS,isomer #32	CC(C)(C)[Si](C)(C)OC1=C(O)C=C2C(=O)OC3=C4C(=C(C5=C(O)C(O)=C(O)C6=C5C(=O)OC5C6OC(CO)C(O)C5O)C(O)=C3O[Si](C)(C)C(C)(C)C)C(=O)OC1=C24	5881.7	Semi standard non polar	33892256
Castacrenin B,2TBDMS,isomer #33	CC(C)(C)[Si](C)(C)OC1=C(O)C2=C3C(=C1C1=C(O)C(O)=C(O)C4=C1C(=O)OC1C4OC(CO)C(O)C1O)C(=O)OC1=C(O[Si](C)(C)C(C)(C)C)C(O)=CC(=C13)C(=O)O2	5872.0	Semi standard non polar	33892256
Castacrenin B,2TBDMS,isomer #34	CC(C)(C)[Si](C)(C)OC1=C(O)C=C2C(=O)OC3=C4C(=C(C5=C(O)C(O)=C(O)C6=C5C(=O)OC5C6OC(CO)C(O[Si](C)(C)C(C)(C)C)C5O)C(O)=C3O)C(=O)OC1=C24	5961.5	Semi standard non polar	33892256
Castacrenin B,2TBDMS,isomer #35	CC(C)(C)[Si](C)(C)OC1=C(O)C=C2C(=O)OC3=C4C(=C(C5=C(O)C(O)=C(O)C6=C5C(=O)OC5C6OC(CO)C(O)C5O[Si](C)(C)C(C)(C)C)C(O)=C3O)C(=O)OC1=C24	5974.8	Semi standard non polar	33892256
Castacrenin B,2TBDMS,isomer #36	CC(C)(C)[Si](C)(C)OC1=CC2=C3C(=C1O)OC(=O)C1=C(C4=C(O)C(O)=C(O)C5=C4C(=O)OC4C5OC(CO)C(O)C4O)C(O)=C(O[Si](C)(C)C(C)(C)C)C(=C13)OC2=O	5885.9	Semi standard non polar	33892256
Castacrenin B,2TBDMS,isomer #37	CC(C)(C)[Si](C)(C)OC1=CC2=C3C(=C1O)OC(=O)C1=C(C4=C(O)C(O)=C(O)C5=C4C(=O)OC4C5OC(CO)C(O)C4O)C(O[Si](C)(C)C(C)(C)C)=C(O)C(=C13)OC2=O	5876.6	Semi standard non polar	33892256
Castacrenin B,2TBDMS,isomer #38	CC(C)(C)[Si](C)(C)OC1=CC2=C3C(=C1O)OC(=O)C1=C(C4=C(O)C(O)=C(O)C5=C4C(=O)OC4C5OC(CO)C(O[Si](C)(C)C(C)(C)C)C4O)C(O)=C(O)C(=C13)OC2=O	5978.3	Semi standard non polar	33892256
Castacrenin B,2TBDMS,isomer #39	CC(C)(C)[Si](C)(C)OC1=CC2=C3C(=C1O)OC(=O)C1=C(C4=C(O)C(O)=C(O)C5=C4C(=O)OC4C5OC(CO)C(O)C4O[Si](C)(C)C(C)(C)C)C(O)=C(O)C(=C13)OC2=O	5992.1	Semi standard non polar	33892256
Castacrenin B,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OCC1OC2C3=C(O)C(O)=C(O)C(C4=C(O[Si](C)(C)C(C)(C)C)C(O)=C5OC(=O)C6=C7C(=C(O)C(O)=C6)OC(=O)C4=C57)=C3C(=O)OC2C(O)C1O	5910.5	Semi standard non polar	33892256
Castacrenin B,2TBDMS,isomer #40	CC(C)(C)[Si](C)(C)OC1=C(O[Si](C)(C)C(C)(C)C)C2=C3C(=C1C1=C(O)C(O)=C(O)C4=C1C(=O)OC1C4OC(CO)C(O)C1O)C(=O)OC1=C(O)C(O)=CC(=C13)C(=O)O2	5968.4	Semi standard non polar	33892256
Castacrenin B,2TBDMS,isomer #41	CC(C)(C)[Si](C)(C)OC1=C(O)C(C2=C(O)C(O)=C(O)C3=C2C(=O)OC2C3OC(CO)C(O[Si](C)(C)C(C)(C)C)C2O)=C2C(=O)OC3=C4C(=CC(O)=C3O)C(=O)OC1=C24	5971.0	Semi standard non polar	33892256
Castacrenin B,2TBDMS,isomer #42	CC(C)(C)[Si](C)(C)OC1=C(O)C(C2=C(O)C(O)=C(O)C3=C2C(=O)OC2C3OC(CO)C(O)C2O[Si](C)(C)C(C)(C)C)=C2C(=O)OC3=C4C(=CC(O)=C3O)C(=O)OC1=C24	5985.7	Semi standard non polar	33892256
Castacrenin B,2TBDMS,isomer #43	CC(C)(C)[Si](C)(C)OC1=C(O)C2=C3C(=C1C1=C(O)C(O)=C(O)C4=C1C(=O)OC1C4OC(CO)C(O[Si](C)(C)C(C)(C)C)C1O)C(=O)OC1=C(O)C(O)=CC(=C13)C(=O)O2	5968.6	Semi standard non polar	33892256
Castacrenin B,2TBDMS,isomer #44	CC(C)(C)[Si](C)(C)OC1=C(O)C2=C3C(=C1C1=C(O)C(O)=C(O)C4=C1C(=O)OC1C4OC(CO)C(O)C1O[Si](C)(C)C(C)(C)C)C(=O)OC1=C(O)C(O)=CC(=C13)C(=O)O2	5984.4	Semi standard non polar	33892256
Castacrenin B,2TBDMS,isomer #45	CC(C)(C)[Si](C)(C)OC1C(CO)OC2C3=C(O)C(O)=C(O)C(C4=C(O)C(O)=C5OC(=O)C6=C7C(=C(O)C(O)=C6)OC(=O)C4=C57)=C3C(=O)OC2C1O[Si](C)(C)C(C)(C)C	6080.5	Semi standard non polar	33892256
Castacrenin B,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OCC1OC2C3=C(O)C(O)=C(O)C(C4=C(O)C(O[Si](C)(C)C(C)(C)C)=C5OC(=O)C6=C7C(=C(O)C(O)=C6)OC(=O)C4=C57)=C3C(=O)OC2C(O)C1O	5916.1	Semi standard non polar	33892256
Castacrenin B,2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OCC1OC2C3=C(O)C(O)=C(O)C(C4=C(O)C(O)=C5OC(=O)C6=C7C(=C(O)C(O[Si](C)(C)C(C)(C)C)=C6)OC(=O)C4=C57)=C3C(=O)OC2C(O)C1O	5919.7	Semi standard non polar	33892256
Castacrenin B,2TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OCC1OC2C3=C(O)C(O)=C(O)C(C4=C(O)C(O)=C5OC(=O)C6=C7C(=C(O[Si](C)(C)C(C)(C)C)C(O)=C6)OC(=O)C4=C57)=C3C(=O)OC2C(O)C1O	5910.2	Semi standard non polar	33892256
Castacrenin B,2TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OCC1OC2C3=C(O)C(O)=C(O)C(C4=C(O)C(O)=C5OC(=O)C6=C7C(=C(O)C(O)=C6)OC(=O)C4=C57)=C3C(=O)OC2C(O[Si](C)(C)C(C)(C)C)C1O	6024.0	Semi standard non polar	33892256
Castacrenin B,2TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OCC1OC2C3=C(O)C(O)=C(O)C(C4=C(O)C(O)=C5OC(=O)C6=C7C(=C(O)C(O)=C6)OC(=O)C4=C57)=C3C(=O)OC2C(O)C1O[Si](C)(C)C(C)(C)C	6033.1	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Castacrenin B GC-MS (Non-derivatized) - 70eV, Positive	splash10-0fk9-6100390000-897b607b117692ad1de0	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Castacrenin B GC-MS (1 TMS) - 70eV, Positive	splash10-0fki-4800549000-0444bbe8c4e8962ffa4c	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Castacrenin B GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Castacrenin B GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Castacrenin B GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Castacrenin B GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Castacrenin B GC-MS (TMS_1_6) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Castacrenin B GC-MS (TMS_1_7) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Castacrenin B GC-MS (TMS_1_8) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Castacrenin B GC-MS (TMS_1_9) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Castacrenin B GC-MS (TMS_1_10) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Castacrenin B GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Castacrenin B GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Castacrenin B GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Castacrenin B GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Castacrenin B GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Castacrenin B GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Castacrenin B GC-MS (TMS_2_7) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Castacrenin B GC-MS (TMS_2_8) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Castacrenin B GC-MS (TMS_2_9) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Castacrenin B GC-MS (TMS_2_10) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Castacrenin B GC-MS (TMS_2_11) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Castacrenin B GC-MS (TMS_2_12) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Castacrenin B GC-MS (TMS_2_13) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Castacrenin B GC-MS (TMS_2_14) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Castacrenin B 10V, Negative-QTOF	splash10-03xr-0001096000-0021467065331dbfe31c	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Castacrenin B 20V, Negative-QTOF	splash10-0fr5-4212291000-027b81006fd6a5ebfa5a	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Castacrenin B 40V, Negative-QTOF	splash10-0k97-9622820000-c3e49b08ef23ef19941c	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Castacrenin B 10V, Negative-QTOF	splash10-03di-0000029000-06e573f6aeb15eec2f2e	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Castacrenin B 20V, Negative-QTOF	splash10-03dj-0000192000-4177ed86d871643f5c5e	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Castacrenin B 40V, Negative-QTOF	splash10-0a4i-1000390000-f67c49a6cb4490324dc8	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Castacrenin B 10V, Positive-QTOF	splash10-014i-0000059000-eda231076f873a7ea512	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Castacrenin B 20V, Positive-QTOF	splash10-0udi-0000920000-2f74002a37a1bb2f690c	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Castacrenin B 40V, Positive-QTOF	splash10-00di-7102590000-30777b5173ce699e85fc	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Castacrenin B 10V, Positive-QTOF	splash10-014i-0000029000-2dafff6d4a17a5986160	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Castacrenin B 20V, Positive-QTOF	splash10-014j-0000197000-0e364b3aeb2dbf7c7156	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Castacrenin B 40V, Positive-QTOF	splash10-06rf-2000190000-6736cb5ce5b0b3c3bd03	2021-09-24	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
Extracellular

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB002526

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

85262147

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .

Enzymes

Enzyme Details

1. Sulfotransferase family cytosolic 2B member 1

General function:: Involved in sulfotransferase activity
Specific function:: Sulfotransferase that utilizes 3'-phospho-5'-adenylyl sulfate (PAPS) as sulfonate donor to catalyze the sulfate conjugation of many hormones, neurotransmitters, drugs and xenobiotic compounds. Sulfonation increases the water solubility of most compounds, and therefore their renal excretion, but it can also result in bioactivation to form active metabolites. Sulfates hydroxysteroids like DHEA. Isoform 1 preferentially sulfonates cholesterol, and isoform 2 avidly sulfonates pregnenolone but not cholesterol.
Gene Name:: SULT2B1
Uniprot ID:: O00204
Molecular weight:: 39598.595

Reactions

Castacrenin B → [(5,6,12,13,14-pentahydroxy-9-oxo-11-{6,7,13,14-tetrahydroxy-3,10-dioxo-2,9-dioxatetracyclo[6.6.2.0⁴,¹⁶.0¹¹,¹⁵]hexadeca-1(15),4,6,8(16),11,13-hexaen-5-yl}-3,8-dioxatricyclo[8.4.0.0²,⁷]tetradeca-1(14),10,12-trien-4-yl)methoxy]sulfonic acid	details
Castacrenin B → [6,12,13,14-tetrahydroxy-4-(hydroxymethyl)-9-oxo-11-{6,7,13,14-tetrahydroxy-3,10-dioxo-2,9-dioxatetracyclo[6.6.2.0⁴,¹⁶.0¹¹,¹⁵]hexadeca-1(15),4,6,8(16),11,13-hexaen-5-yl}-3,8-dioxatricyclo[8.4.0.0²,⁷]tetradeca-1(14),10,12-trien-5-yl]oxidanesulfonic acid	details
Castacrenin B → [5,12,13,14-tetrahydroxy-4-(hydroxymethyl)-9-oxo-11-{6,7,13,14-tetrahydroxy-3,10-dioxo-2,9-dioxatetracyclo[6.6.2.0⁴,¹⁶.0¹¹,¹⁵]hexadeca-1(15),4,6,8(16),11,13-hexaen-5-yl}-3,8-dioxatricyclo[8.4.0.0²,⁷]tetradeca-1(14),10,12-trien-6-yl]oxidanesulfonic acid	details

Showing metabocard for Castacrenin B (HMDB0030626)

MOL for HMDB0030626 (Castacrenin B)

3D MOL for HMDB0030626 (Castacrenin B)

3D SDF for HMDB0030626 (Castacrenin B)

3D-SDF for HMDB0030626 (Castacrenin B)

PDB for HMDB0030626 (Castacrenin B)

3D PDB for HMDB0030626 (Castacrenin B)

SMILES for HMDB0030626 (Castacrenin B)

INCHI for HMDB0030626 (Castacrenin B)

Structure for HMDB0030626 (Castacrenin B)

3D Structure for HMDB0030626 (Castacrenin B)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

Enzymes

Reactions