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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 02:03:32 UTC

Update Date

2022-03-07 02:56:37 UTC

HMDB ID

HMDB0040504

Secondary Accession Numbers

HMDB40504

Metabolite Identification

Common Name

Camellianin B

Description

Camellianin B belongs to the class of organic compounds known as flavonoid o-glycosides. Flavonoid O-glycosides are compounds containing a carbohydrate moiety which is O-glycosidically linked to the 2-phenylchromen-4-one flavonoid backbone. Camellianin B has been detected, but not quantified in, several different foods, such as black tea, green tea, herbal tea, red tea, and teas (Camellia sinensis). This could make camellianin b a potential biomarker for the consumption of these foods. Based on a literature review a small amount of articles have been published on Camellianin B.

Structure

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


  Mrv0541 05061311542D          

 41 45  0  0  0  0            999 V2000
   -2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  2  1  0  0  0  0
  5  3  2  0  0  0  0
 10  1  1  0  0  0  0
 11  2  2  0  0  0  0
 11  3  1  0  0  0  0
 12  4  2  0  0  0  0
 12  5  1  0  0  0  0
 13  6  2  0  0  0  0
 13  7  1  0  0  0  0
 14  8  1  0  0  0  0
 15  8  2  0  0  0  0
 15 11  1  0  0  0  0
 16  6  1  0  0  0  0
 17  7  2  0  0  0  0
 18  9  1  0  0  0  0
 19 14  1  0  0  0  0
 19 16  2  0  0  0  0
 19 17  1  0  0  0  0
 20 10  1  0  0  0  0
 21 20  1  0  0  0  0
 23 21  1  0  0  0  0
 24 22  1  0  0  0  0
 25 18  1  0  0  0  0
 25 22  1  0  0  0  0
 26 23  1  0  0  0  0
 27 24  1  0  0  0  0
 28  9  1  0  0  0  0
 29 12  1  0  0  0  0
 30 13  1  0  0  0  0
 31 14  2  0  0  0  0
 32 20  1  0  0  0  0
 33 21  1  0  0  0  0
 34 22  1  0  0  0  0
 35 23  1  0  0  0  0
 36 24  1  0  0  0  0
 37 10  1  0  0  0  0
 37 26  1  0  0  0  0
 38 15  1  0  0  0  0
 38 16  1  0  0  0  0
 39 17  1  0  0  0  0
 39 27  1  0  0  0  0
 40 18  1  0  0  0  0
 40 27  1  0  0  0  0
 41 25  1  0  0  0  0
 41 26  1  0  0  0  0
M  END

HMDB0040504
     RDKit          3D
Camellianin B
 71 75  0  0  0  0  0  0  0  0999 V2000
   -6.6648    0.1390   -2.5800 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2193    0.3062   -1.1515 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9374   -0.9493   -0.5891 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1946   -0.7944    0.5841 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1298   -0.0539    0.3007 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8604   -0.3889    0.5247 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9646    0.4746    1.2862 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2706    0.4155    2.8176 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9977   -0.8590    3.3190 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6417    0.1787    1.2401 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0854   -0.3640    0.0946 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2672   -0.1446   -0.0497 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3224   -0.0753    0.7830 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1349   -0.0147    2.1518 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2724    0.0606    2.9630 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0687    0.1204    4.3353 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5208    0.0717    2.4055 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7438    0.0083    1.0315 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9617    0.0097    0.5509 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2232   -0.0668   -0.7579 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6325   -0.0589   -1.1907 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0237   -0.3101   -2.4873 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3786   -0.2981   -2.8448 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3528   -0.0272   -1.8823 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7126   -0.0211   -2.2448 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9720    0.2268   -0.5898 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6340    0.2103   -0.2555 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1516   -0.1483   -1.6028 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8410   -0.1483   -1.1339 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8488   -0.2210   -1.8943 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6168   -0.0646    0.2380 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9362   -0.0117   -1.0604 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4303   -0.5064   -2.2639 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2641   -0.7234   -0.8237 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0934   -0.4460   -1.8787 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1893   -0.1943    1.5813 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1039   -1.1927    1.8971 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9179    0.9960    1.0753 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1484    2.1694    1.2120 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3862    0.8657   -0.3473 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4168   -0.0560   -0.4644 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7508    0.0408   -2.6664 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3872    1.0478   -3.1720 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2239   -0.7851   -3.0043 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3169    0.9812   -1.0742 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0285   -1.8163    0.9638 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9057   -1.3976    1.0618 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0597    1.5737    1.0828 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2747    0.7927    3.0358 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5729    1.0987    3.3518 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4644   -1.3296    2.6138 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1964   -1.4871    0.3021 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1671   -0.0225    2.6327 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9738    1.0386    4.7358 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4005    0.1427    3.0705 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2945   -0.5158   -3.2483 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7003   -0.4994   -3.8530 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2273   -0.9155   -2.1551 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7321    0.4339    0.1813 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3315    0.4145    0.7437 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3404   -0.2292   -2.6737 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0785    1.0771   -1.2319 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2557    0.2004   -2.9259 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0124   -1.8096   -0.9090 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0386    0.5092   -2.1339 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6744    0.0615    2.5354 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9061   -0.7669    2.3083 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8071    1.1673    1.7193 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2232    1.9135    0.9470 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6738    1.8759   -0.7251 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1432   -0.9091   -0.9177 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  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
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 15 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 24 26  1  0
 26 27  2  0
 20 28  2  0
 28 29  1  0
 29 30  2  0
 29 31  1  0
 11 32  1  0
 32 33  1  0
 32 34  1  0
 34 35  1  0
  4 36  1  0
 36 37  1  0
 36 38  1  0
 38 39  1  0
 38 40  1  0
 40 41  1  0
 40  2  1  0
 34  6  1  0
 31 13  1  0
 31 18  2  0
 27 21  1  0
  1 42  1  0
  1 43  1  0
  1 44  1  0
  2 45  1  0
  4 46  1  0
  6 47  1  0
  7 48  1  0
  8 49  1  0
  8 50  1  0
  9 51  1  0
 11 52  1  0
 14 53  1  0
 16 54  1  0
 17 55  1  0
 22 56  1  0
 23 57  1  0
 25 58  1  0
 26 59  1  0
 27 60  1  0
 28 61  1  0
 32 62  1  0
 33 63  1  0
 34 64  1  0
 35 65  1  0
 36 66  1  0
 37 67  1  0
 38 68  1  0
 39 69  1  0
 40 70  1  0
 41 71  1  0
M  END


  Mrv0541 05061311542D          

 41 45  0  0  0  0            999 V2000
   -2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  2  1  0  0  0  0
  5  3  2  0  0  0  0
 10  1  1  0  0  0  0
 11  2  2  0  0  0  0
 11  3  1  0  0  0  0
 12  4  2  0  0  0  0
 12  5  1  0  0  0  0
 13  6  2  0  0  0  0
 13  7  1  0  0  0  0
 14  8  1  0  0  0  0
 15  8  2  0  0  0  0
 15 11  1  0  0  0  0
 16  6  1  0  0  0  0
 17  7  2  0  0  0  0
 18  9  1  0  0  0  0
 19 14  1  0  0  0  0
 19 16  2  0  0  0  0
 19 17  1  0  0  0  0
 20 10  1  0  0  0  0
 21 20  1  0  0  0  0
 23 21  1  0  0  0  0
 24 22  1  0  0  0  0
 25 18  1  0  0  0  0
 25 22  1  0  0  0  0
 26 23  1  0  0  0  0
 27 24  1  0  0  0  0
 28  9  1  0  0  0  0
 29 12  1  0  0  0  0
 30 13  1  0  0  0  0
 31 14  2  0  0  0  0
 32 20  1  0  0  0  0
 33 21  1  0  0  0  0
 34 22  1  0  0  0  0
 35 23  1  0  0  0  0
 36 24  1  0  0  0  0
 37 10  1  0  0  0  0
 37 26  1  0  0  0  0
 38 15  1  0  0  0  0
 38 16  1  0  0  0  0
 39 17  1  0  0  0  0
 39 27  1  0  0  0  0
 40 18  1  0  0  0  0
 40 27  1  0  0  0  0
 41 25  1  0  0  0  0
 41 26  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0040504

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1OC(OC2C(CO)OC(OC3=CC(O)=CC4=C3C(=O)C=C(O4)C3=CC=C(O)C=C3)C(O)C2O)C(O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C27H30O14/c1-10-20(32)21(33)23(35)26(37-10)41-25-18(9-28)40-27(24(36)22(25)34)39-17-7-13(30)6-16-19(17)14(31)8-15(38-16)11-2-4-12(29)5-3-11/h2-8,10,18,20-30,32-36H,9H2,1H3

> <INCHI_KEY>
LRFDUPNLCDXZOE-UHFFFAOYSA-N

> <FORMULA>
C27H30O14

> <MOLECULAR_WEIGHT>
578.5187

> <EXACT_MASS>
578.163555668

> <JCHEM_ACCEPTOR_COUNT>
14

> <JCHEM_AVERAGE_POLARIZABILITY>
57.3546644830148

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5-{[3,4-dihydroxy-6-(hydroxymethyl)-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl]oxy}-7-hydroxy-2-(4-hydroxyphenyl)-4H-chromen-4-one

> <ALOGPS_LOGP>
-0.04

> <JCHEM_LOGP>
-0.9353046386666659

> <ALOGPS_LOGS>
-2.35

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.726873874966245

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.525911521120386

> <JCHEM_PKA_STRONGEST_BASIC>
-2.981386862573583

> <JCHEM_POLAR_SURFACE_AREA>
225.05999999999992

> <JCHEM_REFRACTIVITY>
135.92789999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.58e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-{[3,4-dihydroxy-6-(hydroxymethyl)-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl]oxy}-7-hydroxy-2-(4-hydroxyphenyl)chromen-4-one

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0040504
     RDKit          3D
Camellianin B
 71 75  0  0  0  0  0  0  0  0999 V2000
   -6.6648    0.1390   -2.5800 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2193    0.3062   -1.1515 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9374   -0.9493   -0.5891 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1946   -0.7944    0.5841 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1298   -0.0539    0.3007 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8604   -0.3889    0.5247 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9646    0.4746    1.2862 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2706    0.4155    2.8176 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9977   -0.8590    3.3190 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6417    0.1787    1.2401 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0854   -0.3640    0.0946 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2672   -0.1446   -0.0497 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3224   -0.0753    0.7830 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1349   -0.0147    2.1518 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2724    0.0606    2.9630 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0687    0.1204    4.3353 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5208    0.0717    2.4055 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7438    0.0083    1.0315 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9617    0.0097    0.5509 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2232   -0.0668   -0.7579 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6325   -0.0589   -1.1907 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0237   -0.3101   -2.4873 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3786   -0.2981   -2.8448 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3528   -0.0272   -1.8823 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7126   -0.0211   -2.2448 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9720    0.2268   -0.5898 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6340    0.2103   -0.2555 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1516   -0.1483   -1.6028 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8410   -0.1483   -1.1339 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8488   -0.2210   -1.8943 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6168   -0.0646    0.2380 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9362   -0.0117   -1.0604 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4303   -0.5064   -2.2639 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2641   -0.7234   -0.8237 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0934   -0.4460   -1.8787 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1893   -0.1943    1.5813 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1039   -1.1927    1.8971 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9179    0.9960    1.0753 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1484    2.1694    1.2120 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3862    0.8657   -0.3473 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4168   -0.0560   -0.4644 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7508    0.0408   -2.6664 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3872    1.0478   -3.1720 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2239   -0.7851   -3.0043 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3169    0.9812   -1.0742 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0285   -1.8163    0.9638 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9057   -1.3976    1.0618 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0597    1.5737    1.0828 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2747    0.7927    3.0358 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5729    1.0987    3.3518 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4644   -1.3296    2.6138 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1964   -1.4871    0.3021 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1671   -0.0225    2.6327 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9738    1.0386    4.7358 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4005    0.1427    3.0705 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2945   -0.5158   -3.2483 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7003   -0.4994   -3.8530 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2273   -0.9155   -2.1551 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7321    0.4339    0.1813 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3315    0.4145    0.7437 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3404   -0.2292   -2.6737 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0785    1.0771   -1.2319 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2557    0.2004   -2.9259 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0124   -1.8096   -0.9090 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0386    0.5092   -2.1339 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6744    0.0615    2.5354 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9061   -0.7669    2.3083 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8071    1.1673    1.7193 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2232    1.9135    0.9470 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6738    1.8759   -0.7251 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1432   -0.9091   -0.9177 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  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
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 15 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 24 26  1  0
 26 27  2  0
 20 28  2  0
 28 29  1  0
 29 30  2  0
 29 31  1  0
 11 32  1  0
 32 33  1  0
 32 34  1  0
 34 35  1  0
  4 36  1  0
 36 37  1  0
 36 38  1  0
 38 39  1  0
 38 40  1  0
 40 41  1  0
 40  2  1  0
 34  6  1  0
 31 13  1  0
 31 18  2  0
 27 21  1  0
  1 42  1  0
  1 43  1  0
  1 44  1  0
  2 45  1  0
  4 46  1  0
  6 47  1  0
  7 48  1  0
  8 49  1  0
  8 50  1  0
  9 51  1  0
 11 52  1  0
 14 53  1  0
 16 54  1  0
 17 55  1  0
 22 56  1  0
 23 57  1  0
 25 58  1  0
 26 59  1  0
 27 60  1  0
 28 61  1  0
 32 62  1  0
 33 63  1  0
 34 64  1  0
 35 65  1  0
 36 66  1  0
 37 67  1  0
 38 68  1  0
 39 69  1  0
 40 70  1  0
 41 71  1  0
M  END

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0      -4.001   2.310   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       9.336  -2.310   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      10.669   0.000   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      10.669  -3.080   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      12.003  -0.770   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       8.002   1.540   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.334   3.850   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -4.001   3.850   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       9.336  -0.770   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      12.003  -2.310   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       8.002   0.000   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       0.000   4.620   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -5.335   4.620   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -5.335   6.160   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       1.334   6.930   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -4.001   6.930   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       2.667   6.160   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       0.000   6.160   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -2.667   6.160   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       2.667   4.620   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      -1.334   2.310   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0      13.337  -3.080   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0       1.334  -0.770   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0       6.668   3.850   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0      -6.668   3.850   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0      -6.668   6.930   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0       1.334   8.470   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0      -4.001   8.470   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0       4.001   6.930   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0      -2.667   4.620   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0       6.668  -0.770   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0       4.001   3.850   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0       1.334   3.850   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0      -1.334   6.930   0.000  0.00  0.00           O+0
CONECT    1   10                                                            
CONECT    2    4   11                                                       
CONECT    3    5   11                                                       
CONECT    4    2   12                                                       
CONECT    5    3   12                                                       
CONECT    6   13   16                                                       
CONECT    7   13   17                                                       
CONECT    8   14   15                                                       
CONECT    9   18   28                                                       
CONECT   10    1   20   37                                                  
CONECT   11    2    3   15                                                  
CONECT   12    4    5   29                                                  
CONECT   13    6    7   30                                                  
CONECT   14    8   19   31                                                  
CONECT   15    8   11   38                                                  
CONECT   16    6   19   38                                                  
CONECT   17    7   19   39                                                  
CONECT   18    9   25   40                                                  
CONECT   19   14   16   17                                                  
CONECT   20   10   21   32                                                  
CONECT   21   20   23   33                                                  
CONECT   22   24   25   34                                                  
CONECT   23   21   26   35                                                  
CONECT   24   22   27   36                                                  
CONECT   25   18   22   41                                                  
CONECT   26   23   37   41                                                  
CONECT   27   24   39   40                                                  
CONECT   28    9                                                            
CONECT   29   12                                                            
CONECT   30   13                                                            
CONECT   31   14                                                            
CONECT   32   20                                                            
CONECT   33   21                                                            
CONECT   34   22                                                            
CONECT   35   23                                                            
CONECT   36   24                                                            
CONECT   37   10   26                                                       
CONECT   38   15   16                                                       
CONECT   39   17   27                                                       
CONECT   40   18   27                                                       
CONECT   41   25   26                                                       
MASTER        0    0    0    0    0    0    0    0   41    0   90    0
END

COMPND    HMDB0040504
HETATM    1  C1  UNL     1      -6.665   0.139  -2.580  1.00  0.00           C  
HETATM    2  C2  UNL     1      -6.219   0.306  -1.152  1.00  0.00           C  
HETATM    3  O1  UNL     1      -5.937  -0.949  -0.589  1.00  0.00           O  
HETATM    4  C3  UNL     1      -5.195  -0.794   0.584  1.00  0.00           C  
HETATM    5  O2  UNL     1      -4.130  -0.054   0.301  1.00  0.00           O  
HETATM    6  C4  UNL     1      -2.860  -0.389   0.525  1.00  0.00           C  
HETATM    7  C5  UNL     1      -1.965   0.475   1.286  1.00  0.00           C  
HETATM    8  C6  UNL     1      -2.271   0.416   2.818  1.00  0.00           C  
HETATM    9  O3  UNL     1      -1.998  -0.859   3.319  1.00  0.00           O  
HETATM   10  O4  UNL     1      -0.642   0.179   1.240  1.00  0.00           O  
HETATM   11  C7  UNL     1      -0.085  -0.364   0.095  1.00  0.00           C  
HETATM   12  O5  UNL     1       1.267  -0.145  -0.050  1.00  0.00           O  
HETATM   13  C8  UNL     1       2.322  -0.075   0.783  1.00  0.00           C  
HETATM   14  C9  UNL     1       2.135  -0.015   2.152  1.00  0.00           C  
HETATM   15  C10 UNL     1       3.272   0.061   2.963  1.00  0.00           C  
HETATM   16  O6  UNL     1       3.069   0.120   4.335  1.00  0.00           O  
HETATM   17  C11 UNL     1       4.521   0.072   2.406  1.00  0.00           C  
HETATM   18  C12 UNL     1       4.744   0.008   1.031  1.00  0.00           C  
HETATM   19  O7  UNL     1       5.962   0.010   0.551  1.00  0.00           O  
HETATM   20  C13 UNL     1       6.223  -0.067  -0.758  1.00  0.00           C  
HETATM   21  C14 UNL     1       7.632  -0.059  -1.191  1.00  0.00           C  
HETATM   22  C15 UNL     1       8.024  -0.310  -2.487  1.00  0.00           C  
HETATM   23  C16 UNL     1       9.379  -0.298  -2.845  1.00  0.00           C  
HETATM   24  C17 UNL     1      10.353  -0.027  -1.882  1.00  0.00           C  
HETATM   25  O8  UNL     1      11.713  -0.021  -2.245  1.00  0.00           O  
HETATM   26  C18 UNL     1       9.972   0.227  -0.590  1.00  0.00           C  
HETATM   27  C19 UNL     1       8.634   0.210  -0.255  1.00  0.00           C  
HETATM   28  C20 UNL     1       5.152  -0.148  -1.603  1.00  0.00           C  
HETATM   29  C21 UNL     1       3.841  -0.148  -1.134  1.00  0.00           C  
HETATM   30  O9  UNL     1       2.849  -0.221  -1.894  1.00  0.00           O  
HETATM   31  C22 UNL     1       3.617  -0.065   0.238  1.00  0.00           C  
HETATM   32  C23 UNL     1      -0.936  -0.012  -1.060  1.00  0.00           C  
HETATM   33  O10 UNL     1      -0.430  -0.506  -2.264  1.00  0.00           O  
HETATM   34  C24 UNL     1      -2.264  -0.723  -0.824  1.00  0.00           C  
HETATM   35  O11 UNL     1      -3.093  -0.446  -1.879  1.00  0.00           O  
HETATM   36  C25 UNL     1      -6.189  -0.194   1.581  1.00  0.00           C  
HETATM   37  O12 UNL     1      -7.104  -1.193   1.897  1.00  0.00           O  
HETATM   38  C26 UNL     1      -6.918   0.996   1.075  1.00  0.00           C  
HETATM   39  O13 UNL     1      -6.148   2.169   1.212  1.00  0.00           O  
HETATM   40  C27 UNL     1      -7.386   0.866  -0.347  1.00  0.00           C  
HETATM   41  O14 UNL     1      -8.417  -0.056  -0.464  1.00  0.00           O  
HETATM   42  H1  UNL     1      -7.751   0.041  -2.666  1.00  0.00           H  
HETATM   43  H2  UNL     1      -6.387   1.048  -3.172  1.00  0.00           H  
HETATM   44  H3  UNL     1      -6.224  -0.785  -3.004  1.00  0.00           H  
HETATM   45  H4  UNL     1      -5.317   0.981  -1.074  1.00  0.00           H  
HETATM   46  H5  UNL     1      -5.029  -1.816   0.964  1.00  0.00           H  
HETATM   47  H6  UNL     1      -2.906  -1.398   1.062  1.00  0.00           H  
HETATM   48  H7  UNL     1      -2.060   1.574   1.083  1.00  0.00           H  
HETATM   49  H8  UNL     1      -3.275   0.793   3.036  1.00  0.00           H  
HETATM   50  H9  UNL     1      -1.573   1.099   3.352  1.00  0.00           H  
HETATM   51  H10 UNL     1      -1.464  -1.330   2.614  1.00  0.00           H  
HETATM   52  H11 UNL     1      -0.196  -1.487   0.302  1.00  0.00           H  
HETATM   53  H12 UNL     1       1.167  -0.023   2.633  1.00  0.00           H  
HETATM   54  H13 UNL     1       2.974   1.039   4.736  1.00  0.00           H  
HETATM   55  H14 UNL     1       5.400   0.143   3.071  1.00  0.00           H  
HETATM   56  H15 UNL     1       7.294  -0.516  -3.248  1.00  0.00           H  
HETATM   57  H16 UNL     1       9.700  -0.499  -3.853  1.00  0.00           H  
HETATM   58  H17 UNL     1      12.227  -0.915  -2.155  1.00  0.00           H  
HETATM   59  H18 UNL     1      10.732   0.434   0.181  1.00  0.00           H  
HETATM   60  H19 UNL     1       8.332   0.414   0.744  1.00  0.00           H  
HETATM   61  H20 UNL     1       5.340  -0.229  -2.674  1.00  0.00           H  
HETATM   62  H21 UNL     1      -1.079   1.077  -1.232  1.00  0.00           H  
HETATM   63  H22 UNL     1      -0.256   0.200  -2.926  1.00  0.00           H  
HETATM   64  H23 UNL     1      -2.012  -1.810  -0.909  1.00  0.00           H  
HETATM   65  H24 UNL     1      -3.039   0.509  -2.134  1.00  0.00           H  
HETATM   66  H25 UNL     1      -5.674   0.062   2.535  1.00  0.00           H  
HETATM   67  H26 UNL     1      -7.906  -0.767   2.308  1.00  0.00           H  
HETATM   68  H27 UNL     1      -7.807   1.167   1.719  1.00  0.00           H  
HETATM   69  H28 UNL     1      -5.223   1.914   0.947  1.00  0.00           H  
HETATM   70  H29 UNL     1      -7.674   1.876  -0.725  1.00  0.00           H  
HETATM   71  H30 UNL     1      -8.143  -0.909  -0.918  1.00  0.00           H  
CONECT    1    2   42   43   44
CONECT    2    3   40   45
CONECT    3    4
CONECT    4    5   36   46
CONECT    5    6
CONECT    6    7   34   47
CONECT    7    8   10   48
CONECT    8    9   49   50
CONECT    9   51
CONECT   10   11
CONECT   11   12   32   52
CONECT   12   13
CONECT   13   14   14   31
CONECT   14   15   53
CONECT   15   16   17   17
CONECT   16   54
CONECT   17   18   55
CONECT   18   19   31   31
CONECT   19   20
CONECT   20   21   28   28
CONECT   21   22   22   27
CONECT   22   23   56
CONECT   23   24   24   57
CONECT   24   25   26
CONECT   25   58
CONECT   26   27   27   59
CONECT   27   60
CONECT   28   29   61
CONECT   29   30   30   31
CONECT   32   33   34   62
CONECT   33   63
CONECT   34   35   64
CONECT   35   65
CONECT   36   37   38   66
CONECT   37   67
CONECT   38   39   40   68
CONECT   39   69
CONECT   40   41   70
CONECT   41   71
END

HMDB0040504
     RDKit          3D
Camellianin B
 71 75  0  0  0  0  0  0  0  0999 V2000
   -6.6648    0.1390   -2.5800 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2193    0.3062   -1.1515 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9374   -0.9493   -0.5891 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1946   -0.7944    0.5841 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1298   -0.0539    0.3007 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8604   -0.3889    0.5247 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9646    0.4746    1.2862 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2706    0.4155    2.8176 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9977   -0.8590    3.3190 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6417    0.1787    1.2401 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0854   -0.3640    0.0946 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2672   -0.1446   -0.0497 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3224   -0.0753    0.7830 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1349   -0.0147    2.1518 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2724    0.0606    2.9630 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0687    0.1204    4.3353 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5208    0.0717    2.4055 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7438    0.0083    1.0315 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9617    0.0097    0.5509 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2232   -0.0668   -0.7579 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6325   -0.0589   -1.1907 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0237   -0.3101   -2.4873 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3786   -0.2981   -2.8448 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3528   -0.0272   -1.8823 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7126   -0.0211   -2.2448 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9720    0.2268   -0.5898 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6340    0.2103   -0.2555 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1516   -0.1483   -1.6028 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8410   -0.1483   -1.1339 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8488   -0.2210   -1.8943 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6168   -0.0646    0.2380 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9362   -0.0117   -1.0604 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4303   -0.5064   -2.2639 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2641   -0.7234   -0.8237 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0934   -0.4460   -1.8787 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1893   -0.1943    1.5813 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1039   -1.1927    1.8971 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9179    0.9960    1.0753 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1484    2.1694    1.2120 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3862    0.8657   -0.3473 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4168   -0.0560   -0.4644 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7508    0.0408   -2.6664 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3872    1.0478   -3.1720 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2239   -0.7851   -3.0043 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3169    0.9812   -1.0742 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0285   -1.8163    0.9638 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9057   -1.3976    1.0618 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0597    1.5737    1.0828 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2747    0.7927    3.0358 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5729    1.0987    3.3518 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4644   -1.3296    2.6138 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1964   -1.4871    0.3021 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1671   -0.0225    2.6327 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9738    1.0386    4.7358 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4005    0.1427    3.0705 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2945   -0.5158   -3.2483 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7003   -0.4994   -3.8530 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2273   -0.9155   -2.1551 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7321    0.4339    0.1813 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3315    0.4145    0.7437 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3404   -0.2292   -2.6737 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0785    1.0771   -1.2319 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2557    0.2004   -2.9259 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0124   -1.8096   -0.9090 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0386    0.5092   -2.1339 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6744    0.0615    2.5354 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9061   -0.7669    2.3083 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8071    1.1673    1.7193 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2232    1.9135    0.9470 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6738    1.8759   -0.7251 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1432   -0.9091   -0.9177 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  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
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 15 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 24 26  1  0
 26 27  2  0
 20 28  2  0
 28 29  1  0
 29 30  2  0
 29 31  1  0
 11 32  1  0
 32 33  1  0
 32 34  1  0
 34 35  1  0
  4 36  1  0
 36 37  1  0
 36 38  1  0
 38 39  1  0
 38 40  1  0
 40 41  1  0
 40  2  1  0
 34  6  1  0
 31 13  1  0
 31 18  2  0
 27 21  1  0
  1 42  1  0
  1 43  1  0
  1 44  1  0
  2 45  1  0
  4 46  1  0
  6 47  1  0
  7 48  1  0
  8 49  1  0
  8 50  1  0
  9 51  1  0
 11 52  1  0
 14 53  1  0
 16 54  1  0
 17 55  1  0
 22 56  1  0
 23 57  1  0
 25 58  1  0
 26 59  1  0
 27 60  1  0
 28 61  1  0
 32 62  1  0
 33 63  1  0
 34 64  1  0
 35 65  1  0
 36 66  1  0
 37 67  1  0
 38 68  1  0
 39 69  1  0
 40 70  1  0
 41 71  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
Camellin	HMDB

Chemical Formula

C₂₇H₃₀O₁₄

Average Molecular Weight

578.5187

Monoisotopic Molecular Weight

578.163555668

IUPAC Name

5-{[3,4-dihydroxy-6-(hydroxymethyl)-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl]oxy}-7-hydroxy-2-(4-hydroxyphenyl)-4H-chromen-4-one

Traditional Name

5-{[3,4-dihydroxy-6-(hydroxymethyl)-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl]oxy}-7-hydroxy-2-(4-hydroxyphenyl)chromen-4-one

CAS Registry Number

109232-76-0

SMILES

CC1OC(OC2C(CO)OC(OC3=CC(O)=CC4=C3C(=O)C=C(O4)C3=CC=C(O)C=C3)C(O)C2O)C(O)C(O)C1O

InChI Identifier

InChI=1S/C27H30O14/c1-10-20(32)21(33)23(35)26(37-10)41-25-18(9-28)40-27(24(36)22(25)34)39-17-7-13(30)6-16-19(17)14(31)8-15(38-16)11-2-4-12(29)5-3-11/h2-8,10,18,20-30,32-36H,9H2,1H3

InChI Key

LRFDUPNLCDXZOE-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as flavonoid o-glycosides. Flavonoid O-glycosides are compounds containing a carbohydrate moiety which is O-glycosidically linked to the 2-phenylchromen-4-one flavonoid backbone.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Flavonoids

Sub Class

Flavonoid glycosides

Direct Parent

Flavonoid O-glycosides

Alternative Parents

Substituents

Flavonoid-5-o-glycoside
Flavonoid o-glycoside
4'-hydroxyflavonoid
7-hydroxyflavonoid
Flavone
Hydroxyflavonoid
Phenolic glycoside
Chromone
Disaccharide
Glycosyl compound
O-glycosyl compound
Benzopyran
1-benzopyran
1-hydroxy-2-unsubstituted benzenoid
Phenol
Pyranone
Monocyclic benzene moiety
Oxane
Pyran
Benzenoid
Heteroaromatic compound
Vinylogous ester
Secondary alcohol
Acetal
Polyol
Oxacycle
Organoheterocyclic compound
Organic oxide
Organic oxygen compound
Hydrocarbon derivative
Organooxygen compound
Primary alcohol
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: HMDB0040504)
Cytoplasm (HMDB: HMDB0040504)

Cytoplasm (HMDB: HMDB0040504)
Extracellular (HMDB: HMDB0040504)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0040504)

Source

Exogenous

Food

Food (HMDB: HMDB0040504)

Tea

Endogenous

Plant

Plant (HMDB: HMDB0040504)

Not Available

Nutrient (HMDB: HMDB0040504)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	328 - 330 °C	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	2.58 g/L	ALOGPS
logP	-0.04	ALOGPS
logP	-0.94	ChemAxon
logS	-2.4	ALOGPS
pKa (Strongest Acidic)	6.53	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	14	ChemAxon
Hydrogen Donor Count	8	ChemAxon
Polar Surface Area	225.06 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	135.93 m³·mol⁻¹	ChemAxon
Polarizability	57.35 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	230.826	31661259
DarkChem	[M-H]-	225.958	31661259
DeepCCS	[M+H]+	226.249	30932474
DeepCCS	[M-H]-	223.853	30932474
DeepCCS	[M-2H]-	257.017	30932474
DeepCCS	[M+Na]+	232.151	30932474
AllCCS	[M+H]+	228.4	32859911
AllCCS	[M+H-H2O]+	227.1	32859911
AllCCS	[M+NH4]+	229.6	32859911
AllCCS	[M+Na]+	230.0	32859911
AllCCS	[M-H]-	221.8	32859911
AllCCS	[M+Na-2H]-	223.9	32859911
AllCCS	[M+HCOO]-	226.3	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Camellianin B	CC1OC(OC2C(CO)OC(OC3=CC(O)=CC4=C3C(=O)C=C(O4)C3=CC=C(O)C=C3)C(O)C2O)C(O)C(O)C1O	5792.2	Standard polar	33892256
Camellianin B	CC1OC(OC2C(CO)OC(OC3=CC(O)=CC4=C3C(=O)C=C(O4)C3=CC=C(O)C=C3)C(O)C2O)C(O)C(O)C1O	4990.1	Standard non polar	33892256
Camellianin B	CC1OC(OC2C(CO)OC(OC3=CC(O)=CC4=C3C(=O)C=C(O4)C3=CC=C(O)C=C3)C(O)C2O)C(O)C(O)C1O	5623.6	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Camellianin B,1TMS,isomer #1	CC1OC(OC2C(CO[Si](C)(C)C)OC(OC3=CC(O)=CC4=C3C(=O)C=C(C3=CC=C(O)C=C3)O4)C(O)C2O)C(O)C(O)C1O	5276.4	Semi standard non polar	33892256
Camellianin B,1TMS,isomer #2	CC1OC(OC2C(CO)OC(OC3=CC(O[Si](C)(C)C)=CC4=C3C(=O)C=C(C3=CC=C(O)C=C3)O4)C(O)C2O)C(O)C(O)C1O	5302.2	Semi standard non polar	33892256
Camellianin B,1TMS,isomer #3	CC1OC(OC2C(CO)OC(OC3=CC(O)=CC4=C3C(=O)C=C(C3=CC=C(O[Si](C)(C)C)C=C3)O4)C(O)C2O)C(O)C(O)C1O	5314.3	Semi standard non polar	33892256
Camellianin B,1TMS,isomer #4	CC1OC(OC2C(CO)OC(OC3=CC(O)=CC4=C3C(=O)C=C(C3=CC=C(O)C=C3)O4)C(O[Si](C)(C)C)C2O)C(O)C(O)C1O	5293.7	Semi standard non polar	33892256
Camellianin B,1TMS,isomer #5	CC1OC(OC2C(CO)OC(OC3=CC(O)=CC4=C3C(=O)C=C(C3=CC=C(O)C=C3)O4)C(O)C2O[Si](C)(C)C)C(O)C(O)C1O	5286.7	Semi standard non polar	33892256
Camellianin B,1TMS,isomer #6	CC1OC(OC2C(CO)OC(OC3=CC(O)=CC4=C3C(=O)C=C(C3=CC=C(O)C=C3)O4)C(O)C2O)C(O[Si](C)(C)C)C(O)C1O	5294.2	Semi standard non polar	33892256
Camellianin B,1TMS,isomer #7	CC1OC(OC2C(CO)OC(OC3=CC(O)=CC4=C3C(=O)C=C(C3=CC=C(O)C=C3)O4)C(O)C2O)C(O)C(O[Si](C)(C)C)C1O	5290.0	Semi standard non polar	33892256
Camellianin B,1TMS,isomer #8	CC1OC(OC2C(CO)OC(OC3=CC(O)=CC4=C3C(=O)C=C(C3=CC=C(O)C=C3)O4)C(O)C2O)C(O)C(O)C1O[Si](C)(C)C	5305.1	Semi standard non polar	33892256
Camellianin B,2TMS,isomer #1	CC1OC(OC2C(CO[Si](C)(C)C)OC(OC3=CC(O[Si](C)(C)C)=CC4=C3C(=O)C=C(C3=CC=C(O)C=C3)O4)C(O)C2O)C(O)C(O)C1O	5216.8	Semi standard non polar	33892256
Camellianin B,2TMS,isomer #10	CC1OC(OC2C(CO)OC(OC3=CC(O[Si](C)(C)C)=CC4=C3C(=O)C=C(C3=CC=C(O)C=C3)O4)C(O)C2O[Si](C)(C)C)C(O)C(O)C1O	5205.1	Semi standard non polar	33892256
Camellianin B,2TMS,isomer #11	CC1OC(OC2C(CO)OC(OC3=CC(O[Si](C)(C)C)=CC4=C3C(=O)C=C(C3=CC=C(O)C=C3)O4)C(O)C2O)C(O[Si](C)(C)C)C(O)C1O	5198.9	Semi standard non polar	33892256
Camellianin B,2TMS,isomer #12	CC1OC(OC2C(CO)OC(OC3=CC(O[Si](C)(C)C)=CC4=C3C(=O)C=C(C3=CC=C(O)C=C3)O4)C(O)C2O)C(O)C(O[Si](C)(C)C)C1O	5173.8	Semi standard non polar	33892256
Camellianin B,2TMS,isomer #13	CC1OC(OC2C(CO)OC(OC3=CC(O[Si](C)(C)C)=CC4=C3C(=O)C=C(C3=CC=C(O)C=C3)O4)C(O)C2O)C(O)C(O)C1O[Si](C)(C)C	5212.3	Semi standard non polar	33892256
Camellianin B,2TMS,isomer #14	CC1OC(OC2C(CO)OC(OC3=CC(O)=CC4=C3C(=O)C=C(C3=CC=C(O[Si](C)(C)C)C=C3)O4)C(O[Si](C)(C)C)C2O)C(O)C(O)C1O	5231.9	Semi standard non polar	33892256
Camellianin B,2TMS,isomer #15	CC1OC(OC2C(CO)OC(OC3=CC(O)=CC4=C3C(=O)C=C(C3=CC=C(O[Si](C)(C)C)C=C3)O4)C(O)C2O[Si](C)(C)C)C(O)C(O)C1O	5215.1	Semi standard non polar	33892256
Camellianin B,2TMS,isomer #16	CC1OC(OC2C(CO)OC(OC3=CC(O)=CC4=C3C(=O)C=C(C3=CC=C(O[Si](C)(C)C)C=C3)O4)C(O)C2O)C(O[Si](C)(C)C)C(O)C1O	5210.2	Semi standard non polar	33892256
Camellianin B,2TMS,isomer #17	CC1OC(OC2C(CO)OC(OC3=CC(O)=CC4=C3C(=O)C=C(C3=CC=C(O[Si](C)(C)C)C=C3)O4)C(O)C2O)C(O)C(O[Si](C)(C)C)C1O	5179.9	Semi standard non polar	33892256
Camellianin B,2TMS,isomer #18	CC1OC(OC2C(CO)OC(OC3=CC(O)=CC4=C3C(=O)C=C(C3=CC=C(O[Si](C)(C)C)C=C3)O4)C(O)C2O)C(O)C(O)C1O[Si](C)(C)C	5219.4	Semi standard non polar	33892256
Camellianin B,2TMS,isomer #19	CC1OC(OC2C(CO)OC(OC3=CC(O)=CC4=C3C(=O)C=C(C3=CC=C(O)C=C3)O4)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O)C(O)C1O	5258.6	Semi standard non polar	33892256
Camellianin B,2TMS,isomer #2	CC1OC(OC2C(CO[Si](C)(C)C)OC(OC3=CC(O)=CC4=C3C(=O)C=C(C3=CC=C(O[Si](C)(C)C)C=C3)O4)C(O)C2O)C(O)C(O)C1O	5222.7	Semi standard non polar	33892256
Camellianin B,2TMS,isomer #20	CC1OC(OC2C(CO)OC(OC3=CC(O)=CC4=C3C(=O)C=C(C3=CC=C(O)C=C3)O4)C(O[Si](C)(C)C)C2O)C(O[Si](C)(C)C)C(O)C1O	5219.7	Semi standard non polar	33892256
Camellianin B,2TMS,isomer #21	CC1OC(OC2C(CO)OC(OC3=CC(O)=CC4=C3C(=O)C=C(C3=CC=C(O)C=C3)O4)C(O[Si](C)(C)C)C2O)C(O)C(O[Si](C)(C)C)C1O	5204.4	Semi standard non polar	33892256
Camellianin B,2TMS,isomer #22	CC1OC(OC2C(CO)OC(OC3=CC(O)=CC4=C3C(=O)C=C(C3=CC=C(O)C=C3)O4)C(O[Si](C)(C)C)C2O)C(O)C(O)C1O[Si](C)(C)C	5235.5	Semi standard non polar	33892256
Camellianin B,2TMS,isomer #23	CC1OC(OC2C(CO)OC(OC3=CC(O)=CC4=C3C(=O)C=C(C3=CC=C(O)C=C3)O4)C(O)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O	5205.6	Semi standard non polar	33892256
Camellianin B,2TMS,isomer #24	CC1OC(OC2C(CO)OC(OC3=CC(O)=CC4=C3C(=O)C=C(C3=CC=C(O)C=C3)O4)C(O)C2O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O	5190.6	Semi standard non polar	33892256
Camellianin B,2TMS,isomer #25	CC1OC(OC2C(CO)OC(OC3=CC(O)=CC4=C3C(=O)C=C(C3=CC=C(O)C=C3)O4)C(O)C2O[Si](C)(C)C)C(O)C(O)C1O[Si](C)(C)C	5221.8	Semi standard non polar	33892256
Camellianin B,2TMS,isomer #26	CC1OC(OC2C(CO)OC(OC3=CC(O)=CC4=C3C(=O)C=C(C3=CC=C(O)C=C3)O4)C(O)C2O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	5199.6	Semi standard non polar	33892256
Camellianin B,2TMS,isomer #27	CC1OC(OC2C(CO)OC(OC3=CC(O)=CC4=C3C(=O)C=C(C3=CC=C(O)C=C3)O4)C(O)C2O)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	5201.8	Semi standard non polar	33892256
Camellianin B,2TMS,isomer #28	CC1OC(OC2C(CO)OC(OC3=CC(O)=CC4=C3C(=O)C=C(C3=CC=C(O)C=C3)O4)C(O)C2O)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	5210.2	Semi standard non polar	33892256
Camellianin B,2TMS,isomer #3	CC1OC(OC2C(CO[Si](C)(C)C)OC(OC3=CC(O)=CC4=C3C(=O)C=C(C3=CC=C(O)C=C3)O4)C(O[Si](C)(C)C)C2O)C(O)C(O)C1O	5250.6	Semi standard non polar	33892256
Camellianin B,2TMS,isomer #4	CC1OC(OC2C(CO[Si](C)(C)C)OC(OC3=CC(O)=CC4=C3C(=O)C=C(C3=CC=C(O)C=C3)O4)C(O)C2O[Si](C)(C)C)C(O)C(O)C1O	5224.5	Semi standard non polar	33892256
Camellianin B,2TMS,isomer #5	CC1OC(OC2C(CO[Si](C)(C)C)OC(OC3=CC(O)=CC4=C3C(=O)C=C(C3=CC=C(O)C=C3)O4)C(O)C2O)C(O[Si](C)(C)C)C(O)C1O	5205.2	Semi standard non polar	33892256
Camellianin B,2TMS,isomer #6	CC1OC(OC2C(CO[Si](C)(C)C)OC(OC3=CC(O)=CC4=C3C(=O)C=C(C3=CC=C(O)C=C3)O4)C(O)C2O)C(O)C(O[Si](C)(C)C)C1O	5189.9	Semi standard non polar	33892256
Camellianin B,2TMS,isomer #7	CC1OC(OC2C(CO[Si](C)(C)C)OC(OC3=CC(O)=CC4=C3C(=O)C=C(C3=CC=C(O)C=C3)O4)C(O)C2O)C(O)C(O)C1O[Si](C)(C)C	5221.4	Semi standard non polar	33892256
Camellianin B,2TMS,isomer #8	CC1OC(OC2C(CO)OC(OC3=CC(O[Si](C)(C)C)=CC4=C3C(=O)C=C(C3=CC=C(O[Si](C)(C)C)C=C3)O4)C(O)C2O)C(O)C(O)C1O	5227.9	Semi standard non polar	33892256
Camellianin B,2TMS,isomer #9	CC1OC(OC2C(CO)OC(OC3=CC(O[Si](C)(C)C)=CC4=C3C(=O)C=C(C3=CC=C(O)C=C3)O4)C(O[Si](C)(C)C)C2O)C(O)C(O)C1O	5220.6	Semi standard non polar	33892256
Camellianin B,3TMS,isomer #1	CC1OC(OC2C(CO[Si](C)(C)C)OC(OC3=CC(O[Si](C)(C)C)=CC4=C3C(=O)C=C(C3=CC=C(O[Si](C)(C)C)C=C3)O4)C(O)C2O)C(O)C(O)C1O	5141.2	Semi standard non polar	33892256
Camellianin B,3TMS,isomer #10	CC1OC(OC2C(CO[Si](C)(C)C)OC(OC3=CC(O)=CC4=C3C(=O)C=C(C3=CC=C(O[Si](C)(C)C)C=C3)O4)C(O)C2O)C(O)C(O[Si](C)(C)C)C1O	5084.9	Semi standard non polar	33892256
Camellianin B,3TMS,isomer #11	CC1OC(OC2C(CO[Si](C)(C)C)OC(OC3=CC(O)=CC4=C3C(=O)C=C(C3=CC=C(O[Si](C)(C)C)C=C3)O4)C(O)C2O)C(O)C(O)C1O[Si](C)(C)C	5132.0	Semi standard non polar	33892256
Camellianin B,3TMS,isomer #12	CC1OC(OC2C(CO[Si](C)(C)C)OC(OC3=CC(O)=CC4=C3C(=O)C=C(C3=CC=C(O)C=C3)O4)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O)C(O)C1O	5167.1	Semi standard non polar	33892256
Camellianin B,3TMS,isomer #13	CC1OC(OC2C(CO[Si](C)(C)C)OC(OC3=CC(O)=CC4=C3C(=O)C=C(C3=CC=C(O)C=C3)O4)C(O[Si](C)(C)C)C2O)C(O[Si](C)(C)C)C(O)C1O	5146.1	Semi standard non polar	33892256
Camellianin B,3TMS,isomer #14	CC1OC(OC2C(CO[Si](C)(C)C)OC(OC3=CC(O)=CC4=C3C(=O)C=C(C3=CC=C(O)C=C3)O4)C(O[Si](C)(C)C)C2O)C(O)C(O[Si](C)(C)C)C1O	5116.3	Semi standard non polar	33892256
Camellianin B,3TMS,isomer #15	CC1OC(OC2C(CO[Si](C)(C)C)OC(OC3=CC(O)=CC4=C3C(=O)C=C(C3=CC=C(O)C=C3)O4)C(O[Si](C)(C)C)C2O)C(O)C(O)C1O[Si](C)(C)C	5163.7	Semi standard non polar	33892256
Camellianin B,3TMS,isomer #16	CC1OC(OC2C(CO[Si](C)(C)C)OC(OC3=CC(O)=CC4=C3C(=O)C=C(C3=CC=C(O)C=C3)O4)C(O)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O	5076.9	Semi standard non polar	33892256
Camellianin B,3TMS,isomer #17	CC1OC(OC2C(CO[Si](C)(C)C)OC(OC3=CC(O)=CC4=C3C(=O)C=C(C3=CC=C(O)C=C3)O4)C(O)C2O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O	5048.0	Semi standard non polar	33892256
Camellianin B,3TMS,isomer #18	CC1OC(OC2C(CO[Si](C)(C)C)OC(OC3=CC(O)=CC4=C3C(=O)C=C(C3=CC=C(O)C=C3)O4)C(O)C2O[Si](C)(C)C)C(O)C(O)C1O[Si](C)(C)C	5093.9	Semi standard non polar	33892256
Camellianin B,3TMS,isomer #19	CC1OC(OC2C(CO[Si](C)(C)C)OC(OC3=CC(O)=CC4=C3C(=O)C=C(C3=CC=C(O)C=C3)O4)C(O)C2O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	5082.0	Semi standard non polar	33892256
Camellianin B,3TMS,isomer #2	CC1OC(OC2C(CO[Si](C)(C)C)OC(OC3=CC(O[Si](C)(C)C)=CC4=C3C(=O)C=C(C3=CC=C(O)C=C3)O4)C(O[Si](C)(C)C)C2O)C(O)C(O)C1O	5145.6	Semi standard non polar	33892256
Camellianin B,3TMS,isomer #20	CC1OC(OC2C(CO[Si](C)(C)C)OC(OC3=CC(O)=CC4=C3C(=O)C=C(C3=CC=C(O)C=C3)O4)C(O)C2O)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	5096.8	Semi standard non polar	33892256
Camellianin B,3TMS,isomer #21	CC1OC(OC2C(CO[Si](C)(C)C)OC(OC3=CC(O)=CC4=C3C(=O)C=C(C3=CC=C(O)C=C3)O4)C(O)C2O)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	5083.5	Semi standard non polar	33892256
Camellianin B,3TMS,isomer #22	CC1OC(OC2C(CO)OC(OC3=CC(O[Si](C)(C)C)=CC4=C3C(=O)C=C(C3=CC=C(O[Si](C)(C)C)C=C3)O4)C(O[Si](C)(C)C)C2O)C(O)C(O)C1O	5131.7	Semi standard non polar	33892256
Camellianin B,3TMS,isomer #23	CC1OC(OC2C(CO)OC(OC3=CC(O[Si](C)(C)C)=CC4=C3C(=O)C=C(C3=CC=C(O[Si](C)(C)C)C=C3)O4)C(O)C2O[Si](C)(C)C)C(O)C(O)C1O	5097.8	Semi standard non polar	33892256
Camellianin B,3TMS,isomer #24	CC1OC(OC2C(CO)OC(OC3=CC(O[Si](C)(C)C)=CC4=C3C(=O)C=C(C3=CC=C(O[Si](C)(C)C)C=C3)O4)C(O)C2O)C(O[Si](C)(C)C)C(O)C1O	5108.0	Semi standard non polar	33892256
Camellianin B,3TMS,isomer #25	CC1OC(OC2C(CO)OC(OC3=CC(O[Si](C)(C)C)=CC4=C3C(=O)C=C(C3=CC=C(O[Si](C)(C)C)C=C3)O4)C(O)C2O)C(O)C(O[Si](C)(C)C)C1O	5077.5	Semi standard non polar	33892256
Camellianin B,3TMS,isomer #26	CC1OC(OC2C(CO)OC(OC3=CC(O[Si](C)(C)C)=CC4=C3C(=O)C=C(C3=CC=C(O[Si](C)(C)C)C=C3)O4)C(O)C2O)C(O)C(O)C1O[Si](C)(C)C	5128.1	Semi standard non polar	33892256
Camellianin B,3TMS,isomer #27	CC1OC(OC2C(CO)OC(OC3=CC(O[Si](C)(C)C)=CC4=C3C(=O)C=C(C3=CC=C(O)C=C3)O4)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O)C(O)C1O	5123.8	Semi standard non polar	33892256
Camellianin B,3TMS,isomer #28	CC1OC(OC2C(CO)OC(OC3=CC(O[Si](C)(C)C)=CC4=C3C(=O)C=C(C3=CC=C(O)C=C3)O4)C(O[Si](C)(C)C)C2O)C(O[Si](C)(C)C)C(O)C1O	5092.4	Semi standard non polar	33892256
Camellianin B,3TMS,isomer #29	CC1OC(OC2C(CO)OC(OC3=CC(O[Si](C)(C)C)=CC4=C3C(=O)C=C(C3=CC=C(O)C=C3)O4)C(O[Si](C)(C)C)C2O)C(O)C(O[Si](C)(C)C)C1O	5067.8	Semi standard non polar	33892256
Camellianin B,3TMS,isomer #3	CC1OC(OC2C(CO[Si](C)(C)C)OC(OC3=CC(O[Si](C)(C)C)=CC4=C3C(=O)C=C(C3=CC=C(O)C=C3)O4)C(O)C2O[Si](C)(C)C)C(O)C(O)C1O	5087.2	Semi standard non polar	33892256
Camellianin B,3TMS,isomer #30	CC1OC(OC2C(CO)OC(OC3=CC(O[Si](C)(C)C)=CC4=C3C(=O)C=C(C3=CC=C(O)C=C3)O4)C(O[Si](C)(C)C)C2O)C(O)C(O)C1O[Si](C)(C)C	5114.8	Semi standard non polar	33892256
Camellianin B,3TMS,isomer #31	CC1OC(OC2C(CO)OC(OC3=CC(O[Si](C)(C)C)=CC4=C3C(=O)C=C(C3=CC=C(O)C=C3)O4)C(O)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O	5053.3	Semi standard non polar	33892256
Camellianin B,3TMS,isomer #32	CC1OC(OC2C(CO)OC(OC3=CC(O[Si](C)(C)C)=CC4=C3C(=O)C=C(C3=CC=C(O)C=C3)O4)C(O)C2O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O	5030.1	Semi standard non polar	33892256
Camellianin B,3TMS,isomer #33	CC1OC(OC2C(CO)OC(OC3=CC(O[Si](C)(C)C)=CC4=C3C(=O)C=C(C3=CC=C(O)C=C3)O4)C(O)C2O[Si](C)(C)C)C(O)C(O)C1O[Si](C)(C)C	5074.7	Semi standard non polar	33892256
Camellianin B,3TMS,isomer #34	CC1OC(OC2C(CO)OC(OC3=CC(O[Si](C)(C)C)=CC4=C3C(=O)C=C(C3=CC=C(O)C=C3)O4)C(O)C2O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	5075.2	Semi standard non polar	33892256
Camellianin B,3TMS,isomer #35	CC1OC(OC2C(CO)OC(OC3=CC(O[Si](C)(C)C)=CC4=C3C(=O)C=C(C3=CC=C(O)C=C3)O4)C(O)C2O)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	5086.1	Semi standard non polar	33892256
Camellianin B,3TMS,isomer #36	CC1OC(OC2C(CO)OC(OC3=CC(O[Si](C)(C)C)=CC4=C3C(=O)C=C(C3=CC=C(O)C=C3)O4)C(O)C2O)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	5077.0	Semi standard non polar	33892256
Camellianin B,3TMS,isomer #37	CC1OC(OC2C(CO)OC(OC3=CC(O)=CC4=C3C(=O)C=C(C3=CC=C(O[Si](C)(C)C)C=C3)O4)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O)C(O)C1O	5148.3	Semi standard non polar	33892256
Camellianin B,3TMS,isomer #38	CC1OC(OC2C(CO)OC(OC3=CC(O)=CC4=C3C(=O)C=C(C3=CC=C(O[Si](C)(C)C)C=C3)O4)C(O[Si](C)(C)C)C2O)C(O[Si](C)(C)C)C(O)C1O	5126.6	Semi standard non polar	33892256
Camellianin B,3TMS,isomer #39	CC1OC(OC2C(CO)OC(OC3=CC(O)=CC4=C3C(=O)C=C(C3=CC=C(O[Si](C)(C)C)C=C3)O4)C(O[Si](C)(C)C)C2O)C(O)C(O[Si](C)(C)C)C1O	5088.5	Semi standard non polar	33892256
Camellianin B,3TMS,isomer #4	CC1OC(OC2C(CO[Si](C)(C)C)OC(OC3=CC(O[Si](C)(C)C)=CC4=C3C(=O)C=C(C3=CC=C(O)C=C3)O4)C(O)C2O)C(O[Si](C)(C)C)C(O)C1O	5088.9	Semi standard non polar	33892256
Camellianin B,3TMS,isomer #40	CC1OC(OC2C(CO)OC(OC3=CC(O)=CC4=C3C(=O)C=C(C3=CC=C(O[Si](C)(C)C)C=C3)O4)C(O[Si](C)(C)C)C2O)C(O)C(O)C1O[Si](C)(C)C	5134.6	Semi standard non polar	33892256
Camellianin B,3TMS,isomer #41	CC1OC(OC2C(CO)OC(OC3=CC(O)=CC4=C3C(=O)C=C(C3=CC=C(O[Si](C)(C)C)C=C3)O4)C(O)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O	5083.8	Semi standard non polar	33892256
Camellianin B,3TMS,isomer #42	CC1OC(OC2C(CO)OC(OC3=CC(O)=CC4=C3C(=O)C=C(C3=CC=C(O[Si](C)(C)C)C=C3)O4)C(O)C2O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O	5046.0	Semi standard non polar	33892256
Camellianin B,3TMS,isomer #43	CC1OC(OC2C(CO)OC(OC3=CC(O)=CC4=C3C(=O)C=C(C3=CC=C(O[Si](C)(C)C)C=C3)O4)C(O)C2O[Si](C)(C)C)C(O)C(O)C1O[Si](C)(C)C	5093.5	Semi standard non polar	33892256
Camellianin B,3TMS,isomer #44	CC1OC(OC2C(CO)OC(OC3=CC(O)=CC4=C3C(=O)C=C(C3=CC=C(O[Si](C)(C)C)C=C3)O4)C(O)C2O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	5098.2	Semi standard non polar	33892256
Camellianin B,3TMS,isomer #45	CC1OC(OC2C(CO)OC(OC3=CC(O)=CC4=C3C(=O)C=C(C3=CC=C(O[Si](C)(C)C)C=C3)O4)C(O)C2O)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	5113.6	Semi standard non polar	33892256
Camellianin B,3TMS,isomer #46	CC1OC(OC2C(CO)OC(OC3=CC(O)=CC4=C3C(=O)C=C(C3=CC=C(O[Si](C)(C)C)C=C3)O4)C(O)C2O)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	5099.2	Semi standard non polar	33892256
Camellianin B,3TMS,isomer #47	CC1OC(OC2C(CO)OC(OC3=CC(O)=CC4=C3C(=O)C=C(C3=CC=C(O)C=C3)O4)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O	5119.5	Semi standard non polar	33892256
Camellianin B,3TMS,isomer #48	CC1OC(OC2C(CO)OC(OC3=CC(O)=CC4=C3C(=O)C=C(C3=CC=C(O)C=C3)O4)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O	5093.4	Semi standard non polar	33892256
Camellianin B,3TMS,isomer #49	CC1OC(OC2C(CO)OC(OC3=CC(O)=CC4=C3C(=O)C=C(C3=CC=C(O)C=C3)O4)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O)C(O)C1O[Si](C)(C)C	5134.2	Semi standard non polar	33892256
Camellianin B,3TMS,isomer #5	CC1OC(OC2C(CO[Si](C)(C)C)OC(OC3=CC(O[Si](C)(C)C)=CC4=C3C(=O)C=C(C3=CC=C(O)C=C3)O4)C(O)C2O)C(O)C(O[Si](C)(C)C)C1O	5063.4	Semi standard non polar	33892256
Camellianin B,3TMS,isomer #50	CC1OC(OC2C(CO)OC(OC3=CC(O)=CC4=C3C(=O)C=C(C3=CC=C(O)C=C3)O4)C(O[Si](C)(C)C)C2O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	5084.1	Semi standard non polar	33892256
Camellianin B,3TMS,isomer #51	CC1OC(OC2C(CO)OC(OC3=CC(O)=CC4=C3C(=O)C=C(C3=CC=C(O)C=C3)O4)C(O[Si](C)(C)C)C2O)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	5096.0	Semi standard non polar	33892256
Camellianin B,3TMS,isomer #52	CC1OC(OC2C(CO)OC(OC3=CC(O)=CC4=C3C(=O)C=C(C3=CC=C(O)C=C3)O4)C(O[Si](C)(C)C)C2O)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	5079.9	Semi standard non polar	33892256
Camellianin B,3TMS,isomer #53	CC1OC(OC2C(CO)OC(OC3=CC(O)=CC4=C3C(=O)C=C(C3=CC=C(O)C=C3)O4)C(O)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	5043.7	Semi standard non polar	33892256
Camellianin B,3TMS,isomer #54	CC1OC(OC2C(CO)OC(OC3=CC(O)=CC4=C3C(=O)C=C(C3=CC=C(O)C=C3)O4)C(O)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	5059.9	Semi standard non polar	33892256
Camellianin B,3TMS,isomer #55	CC1OC(OC2C(CO)OC(OC3=CC(O)=CC4=C3C(=O)C=C(C3=CC=C(O)C=C3)O4)C(O)C2O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	5048.7	Semi standard non polar	33892256
Camellianin B,3TMS,isomer #56	CC1OC(OC2C(CO)OC(OC3=CC(O)=CC4=C3C(=O)C=C(C3=CC=C(O)C=C3)O4)C(O)C2O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	5081.2	Semi standard non polar	33892256
Camellianin B,3TMS,isomer #6	CC1OC(OC2C(CO[Si](C)(C)C)OC(OC3=CC(O[Si](C)(C)C)=CC4=C3C(=O)C=C(C3=CC=C(O)C=C3)O4)C(O)C2O)C(O)C(O)C1O[Si](C)(C)C	5117.8	Semi standard non polar	33892256
Camellianin B,3TMS,isomer #7	CC1OC(OC2C(CO[Si](C)(C)C)OC(OC3=CC(O)=CC4=C3C(=O)C=C(C3=CC=C(O[Si](C)(C)C)C=C3)O4)C(O[Si](C)(C)C)C2O)C(O)C(O)C1O	5157.3	Semi standard non polar	33892256
Camellianin B,3TMS,isomer #8	CC1OC(OC2C(CO[Si](C)(C)C)OC(OC3=CC(O)=CC4=C3C(=O)C=C(C3=CC=C(O[Si](C)(C)C)C=C3)O4)C(O)C2O[Si](C)(C)C)C(O)C(O)C1O	5099.9	Semi standard non polar	33892256
Camellianin B,3TMS,isomer #9	CC1OC(OC2C(CO[Si](C)(C)C)OC(OC3=CC(O)=CC4=C3C(=O)C=C(C3=CC=C(O[Si](C)(C)C)C=C3)O4)C(O)C2O)C(O[Si](C)(C)C)C(O)C1O	5114.9	Semi standard non polar	33892256
Camellianin B,4TMS,isomer #1	CC1OC(OC2C(CO[Si](C)(C)C)OC(OC3=CC(O[Si](C)(C)C)=CC4=C3C(=O)C=C(C3=CC=C(O[Si](C)(C)C)C=C3)O4)C(O[Si](C)(C)C)C2O)C(O)C(O)C1O	5033.3	Semi standard non polar	33892256
Camellianin B,4TMS,isomer #10	CC1OC(OC2C(CO[Si](C)(C)C)OC(OC3=CC(O[Si](C)(C)C)=CC4=C3C(=O)C=C(C3=CC=C(O)C=C3)O4)C(O)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O	4951.2	Semi standard non polar	33892256
Camellianin B,4TMS,isomer #11	CC1OC(OC2C(CO[Si](C)(C)C)OC(OC3=CC(O[Si](C)(C)C)=CC4=C3C(=O)C=C(C3=CC=C(O)C=C3)O4)C(O)C2O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O	4924.3	Semi standard non polar	33892256
Camellianin B,4TMS,isomer #12	CC1OC(OC2C(CO[Si](C)(C)C)OC(OC3=CC(O[Si](C)(C)C)=CC4=C3C(=O)C=C(C3=CC=C(O)C=C3)O4)C(O)C2O[Si](C)(C)C)C(O)C(O)C1O[Si](C)(C)C	4989.8	Semi standard non polar	33892256
Camellianin B,4TMS,isomer #13	CC1OC(OC2C(CO[Si](C)(C)C)OC(OC3=CC(O[Si](C)(C)C)=CC4=C3C(=O)C=C(C3=CC=C(O)C=C3)O4)C(O)C2O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	4941.6	Semi standard non polar	33892256
Camellianin B,4TMS,isomer #14	CC1OC(OC2C(CO[Si](C)(C)C)OC(OC3=CC(O[Si](C)(C)C)=CC4=C3C(=O)C=C(C3=CC=C(O)C=C3)O4)C(O)C2O)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	4964.4	Semi standard non polar	33892256
Camellianin B,4TMS,isomer #15	CC1OC(OC2C(CO[Si](C)(C)C)OC(OC3=CC(O[Si](C)(C)C)=CC4=C3C(=O)C=C(C3=CC=C(O)C=C3)O4)C(O)C2O)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4961.2	Semi standard non polar	33892256
Camellianin B,4TMS,isomer #16	CC1OC(OC2C(CO[Si](C)(C)C)OC(OC3=CC(O)=CC4=C3C(=O)C=C(C3=CC=C(O[Si](C)(C)C)C=C3)O4)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O)C(O)C1O	5016.8	Semi standard non polar	33892256
Camellianin B,4TMS,isomer #17	CC1OC(OC2C(CO[Si](C)(C)C)OC(OC3=CC(O)=CC4=C3C(=O)C=C(C3=CC=C(O[Si](C)(C)C)C=C3)O4)C(O[Si](C)(C)C)C2O)C(O[Si](C)(C)C)C(O)C1O	4998.6	Semi standard non polar	33892256
Camellianin B,4TMS,isomer #18	CC1OC(OC2C(CO[Si](C)(C)C)OC(OC3=CC(O)=CC4=C3C(=O)C=C(C3=CC=C(O[Si](C)(C)C)C=C3)O4)C(O[Si](C)(C)C)C2O)C(O)C(O[Si](C)(C)C)C1O	4959.6	Semi standard non polar	33892256
Camellianin B,4TMS,isomer #19	CC1OC(OC2C(CO[Si](C)(C)C)OC(OC3=CC(O)=CC4=C3C(=O)C=C(C3=CC=C(O[Si](C)(C)C)C=C3)O4)C(O[Si](C)(C)C)C2O)C(O)C(O)C1O[Si](C)(C)C	5029.6	Semi standard non polar	33892256
Camellianin B,4TMS,isomer #2	CC1OC(OC2C(CO[Si](C)(C)C)OC(OC3=CC(O[Si](C)(C)C)=CC4=C3C(=O)C=C(C3=CC=C(O[Si](C)(C)C)C=C3)O4)C(O)C2O[Si](C)(C)C)C(O)C(O)C1O	4993.0	Semi standard non polar	33892256
Camellianin B,4TMS,isomer #20	CC1OC(OC2C(CO[Si](C)(C)C)OC(OC3=CC(O)=CC4=C3C(=O)C=C(C3=CC=C(O[Si](C)(C)C)C=C3)O4)C(O)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O	4954.0	Semi standard non polar	33892256
Camellianin B,4TMS,isomer #21	CC1OC(OC2C(CO[Si](C)(C)C)OC(OC3=CC(O)=CC4=C3C(=O)C=C(C3=CC=C(O[Si](C)(C)C)C=C3)O4)C(O)C2O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O	4923.5	Semi standard non polar	33892256
Camellianin B,4TMS,isomer #22	CC1OC(OC2C(CO[Si](C)(C)C)OC(OC3=CC(O)=CC4=C3C(=O)C=C(C3=CC=C(O[Si](C)(C)C)C=C3)O4)C(O)C2O[Si](C)(C)C)C(O)C(O)C1O[Si](C)(C)C	4988.2	Semi standard non polar	33892256
Camellianin B,4TMS,isomer #23	CC1OC(OC2C(CO[Si](C)(C)C)OC(OC3=CC(O)=CC4=C3C(=O)C=C(C3=CC=C(O[Si](C)(C)C)C=C3)O4)C(O)C2O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	4949.4	Semi standard non polar	33892256
Camellianin B,4TMS,isomer #24	CC1OC(OC2C(CO[Si](C)(C)C)OC(OC3=CC(O)=CC4=C3C(=O)C=C(C3=CC=C(O[Si](C)(C)C)C=C3)O4)C(O)C2O)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	4977.8	Semi standard non polar	33892256
Camellianin B,4TMS,isomer #25	CC1OC(OC2C(CO[Si](C)(C)C)OC(OC3=CC(O)=CC4=C3C(=O)C=C(C3=CC=C(O[Si](C)(C)C)C=C3)O4)C(O)C2O)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4969.4	Semi standard non polar	33892256
Camellianin B,4TMS,isomer #26	CC1OC(OC2C(CO[Si](C)(C)C)OC(OC3=CC(O)=CC4=C3C(=O)C=C(C3=CC=C(O)C=C3)O4)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O	4989.1	Semi standard non polar	33892256
Camellianin B,4TMS,isomer #27	CC1OC(OC2C(CO[Si](C)(C)C)OC(OC3=CC(O)=CC4=C3C(=O)C=C(C3=CC=C(O)C=C3)O4)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O	4964.1	Semi standard non polar	33892256
Camellianin B,4TMS,isomer #28	CC1OC(OC2C(CO[Si](C)(C)C)OC(OC3=CC(O)=CC4=C3C(=O)C=C(C3=CC=C(O)C=C3)O4)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O)C(O)C1O[Si](C)(C)C	5015.4	Semi standard non polar	33892256
Camellianin B,4TMS,isomer #29	CC1OC(OC2C(CO[Si](C)(C)C)OC(OC3=CC(O)=CC4=C3C(=O)C=C(C3=CC=C(O)C=C3)O4)C(O[Si](C)(C)C)C2O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	4962.1	Semi standard non polar	33892256
Camellianin B,4TMS,isomer #3	CC1OC(OC2C(CO[Si](C)(C)C)OC(OC3=CC(O[Si](C)(C)C)=CC4=C3C(=O)C=C(C3=CC=C(O[Si](C)(C)C)C=C3)O4)C(O)C2O)C(O[Si](C)(C)C)C(O)C1O	4992.3	Semi standard non polar	33892256
Camellianin B,4TMS,isomer #30	CC1OC(OC2C(CO[Si](C)(C)C)OC(OC3=CC(O)=CC4=C3C(=O)C=C(C3=CC=C(O)C=C3)O4)C(O[Si](C)(C)C)C2O)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	4986.0	Semi standard non polar	33892256
Camellianin B,4TMS,isomer #31	CC1OC(OC2C(CO[Si](C)(C)C)OC(OC3=CC(O)=CC4=C3C(=O)C=C(C3=CC=C(O)C=C3)O4)C(O[Si](C)(C)C)C2O)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4983.0	Semi standard non polar	33892256
Camellianin B,4TMS,isomer #32	CC1OC(OC2C(CO[Si](C)(C)C)OC(OC3=CC(O)=CC4=C3C(=O)C=C(C3=CC=C(O)C=C3)O4)C(O)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	4928.9	Semi standard non polar	33892256
Camellianin B,4TMS,isomer #33	CC1OC(OC2C(CO[Si](C)(C)C)OC(OC3=CC(O)=CC4=C3C(=O)C=C(C3=CC=C(O)C=C3)O4)C(O)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	4948.2	Semi standard non polar	33892256
Camellianin B,4TMS,isomer #34	CC1OC(OC2C(CO[Si](C)(C)C)OC(OC3=CC(O)=CC4=C3C(=O)C=C(C3=CC=C(O)C=C3)O4)C(O)C2O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4949.2	Semi standard non polar	33892256
Camellianin B,4TMS,isomer #35	CC1OC(OC2C(CO[Si](C)(C)C)OC(OC3=CC(O)=CC4=C3C(=O)C=C(C3=CC=C(O)C=C3)O4)C(O)C2O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4957.0	Semi standard non polar	33892256
Camellianin B,4TMS,isomer #36	CC1OC(OC2C(CO)OC(OC3=CC(O[Si](C)(C)C)=CC4=C3C(=O)C=C(C3=CC=C(O[Si](C)(C)C)C=C3)O4)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O)C(O)C1O	5004.9	Semi standard non polar	33892256
Camellianin B,4TMS,isomer #37	CC1OC(OC2C(CO)OC(OC3=CC(O[Si](C)(C)C)=CC4=C3C(=O)C=C(C3=CC=C(O[Si](C)(C)C)C=C3)O4)C(O[Si](C)(C)C)C2O)C(O[Si](C)(C)C)C(O)C1O	4984.4	Semi standard non polar	33892256
Camellianin B,4TMS,isomer #38	CC1OC(OC2C(CO)OC(OC3=CC(O[Si](C)(C)C)=CC4=C3C(=O)C=C(C3=CC=C(O[Si](C)(C)C)C=C3)O4)C(O[Si](C)(C)C)C2O)C(O)C(O[Si](C)(C)C)C1O	4954.2	Semi standard non polar	33892256
Camellianin B,4TMS,isomer #39	CC1OC(OC2C(CO)OC(OC3=CC(O[Si](C)(C)C)=CC4=C3C(=O)C=C(C3=CC=C(O[Si](C)(C)C)C=C3)O4)C(O[Si](C)(C)C)C2O)C(O)C(O)C1O[Si](C)(C)C	5009.7	Semi standard non polar	33892256
Camellianin B,4TMS,isomer #4	CC1OC(OC2C(CO[Si](C)(C)C)OC(OC3=CC(O[Si](C)(C)C)=CC4=C3C(=O)C=C(C3=CC=C(O[Si](C)(C)C)C=C3)O4)C(O)C2O)C(O)C(O[Si](C)(C)C)C1O	4956.3	Semi standard non polar	33892256
Camellianin B,4TMS,isomer #40	CC1OC(OC2C(CO)OC(OC3=CC(O[Si](C)(C)C)=CC4=C3C(=O)C=C(C3=CC=C(O[Si](C)(C)C)C=C3)O4)C(O)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O	4956.7	Semi standard non polar	33892256
Camellianin B,4TMS,isomer #41	CC1OC(OC2C(CO)OC(OC3=CC(O[Si](C)(C)C)=CC4=C3C(=O)C=C(C3=CC=C(O[Si](C)(C)C)C=C3)O4)C(O)C2O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O	4926.7	Semi standard non polar	33892256
Camellianin B,4TMS,isomer #42	CC1OC(OC2C(CO)OC(OC3=CC(O[Si](C)(C)C)=CC4=C3C(=O)C=C(C3=CC=C(O[Si](C)(C)C)C=C3)O4)C(O)C2O[Si](C)(C)C)C(O)C(O)C1O[Si](C)(C)C	4980.9	Semi standard non polar	33892256
Camellianin B,4TMS,isomer #43	CC1OC(OC2C(CO)OC(OC3=CC(O[Si](C)(C)C)=CC4=C3C(=O)C=C(C3=CC=C(O[Si](C)(C)C)C=C3)O4)C(O)C2O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	4964.0	Semi standard non polar	33892256
Camellianin B,4TMS,isomer #44	CC1OC(OC2C(CO)OC(OC3=CC(O[Si](C)(C)C)=CC4=C3C(=O)C=C(C3=CC=C(O[Si](C)(C)C)C=C3)O4)C(O)C2O)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	4980.4	Semi standard non polar	33892256
Camellianin B,4TMS,isomer #45	CC1OC(OC2C(CO)OC(OC3=CC(O[Si](C)(C)C)=CC4=C3C(=O)C=C(C3=CC=C(O[Si](C)(C)C)C=C3)O4)C(O)C2O)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4978.9	Semi standard non polar	33892256
Camellianin B,4TMS,isomer #46	CC1OC(OC2C(CO)OC(OC3=CC(O[Si](C)(C)C)=CC4=C3C(=O)C=C(C3=CC=C(O)C=C3)O4)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O	4963.3	Semi standard non polar	33892256
Camellianin B,4TMS,isomer #47	CC1OC(OC2C(CO)OC(OC3=CC(O[Si](C)(C)C)=CC4=C3C(=O)C=C(C3=CC=C(O)C=C3)O4)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O	4935.4	Semi standard non polar	33892256
Camellianin B,4TMS,isomer #48	CC1OC(OC2C(CO)OC(OC3=CC(O[Si](C)(C)C)=CC4=C3C(=O)C=C(C3=CC=C(O)C=C3)O4)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O)C(O)C1O[Si](C)(C)C	4992.3	Semi standard non polar	33892256
Camellianin B,4TMS,isomer #49	CC1OC(OC2C(CO)OC(OC3=CC(O[Si](C)(C)C)=CC4=C3C(=O)C=C(C3=CC=C(O)C=C3)O4)C(O[Si](C)(C)C)C2O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	4934.2	Semi standard non polar	33892256
Camellianin B,4TMS,isomer #5	CC1OC(OC2C(CO[Si](C)(C)C)OC(OC3=CC(O[Si](C)(C)C)=CC4=C3C(=O)C=C(C3=CC=C(O[Si](C)(C)C)C=C3)O4)C(O)C2O)C(O)C(O)C1O[Si](C)(C)C	5023.3	Semi standard non polar	33892256
Camellianin B,4TMS,isomer #50	CC1OC(OC2C(CO)OC(OC3=CC(O[Si](C)(C)C)=CC4=C3C(=O)C=C(C3=CC=C(O)C=C3)O4)C(O[Si](C)(C)C)C2O)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	4952.6	Semi standard non polar	33892256
Camellianin B,4TMS,isomer #51	CC1OC(OC2C(CO)OC(OC3=CC(O[Si](C)(C)C)=CC4=C3C(=O)C=C(C3=CC=C(O)C=C3)O4)C(O[Si](C)(C)C)C2O)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4950.6	Semi standard non polar	33892256
Camellianin B,4TMS,isomer #52	CC1OC(OC2C(CO)OC(OC3=CC(O[Si](C)(C)C)=CC4=C3C(=O)C=C(C3=CC=C(O)C=C3)O4)C(O)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	4915.3	Semi standard non polar	33892256
Camellianin B,4TMS,isomer #53	CC1OC(OC2C(CO)OC(OC3=CC(O[Si](C)(C)C)=CC4=C3C(=O)C=C(C3=CC=C(O)C=C3)O4)C(O)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	4934.8	Semi standard non polar	33892256
Camellianin B,4TMS,isomer #54	CC1OC(OC2C(CO)OC(OC3=CC(O[Si](C)(C)C)=CC4=C3C(=O)C=C(C3=CC=C(O)C=C3)O4)C(O)C2O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4929.2	Semi standard non polar	33892256
Camellianin B,4TMS,isomer #55	CC1OC(OC2C(CO)OC(OC3=CC(O[Si](C)(C)C)=CC4=C3C(=O)C=C(C3=CC=C(O)C=C3)O4)C(O)C2O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4950.5	Semi standard non polar	33892256
Camellianin B,4TMS,isomer #56	CC1OC(OC2C(CO)OC(OC3=CC(O)=CC4=C3C(=O)C=C(C3=CC=C(O[Si](C)(C)C)C=C3)O4)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O	4979.6	Semi standard non polar	33892256
Camellianin B,4TMS,isomer #57	CC1OC(OC2C(CO)OC(OC3=CC(O)=CC4=C3C(=O)C=C(C3=CC=C(O[Si](C)(C)C)C=C3)O4)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O	4940.8	Semi standard non polar	33892256
Camellianin B,4TMS,isomer #58	CC1OC(OC2C(CO)OC(OC3=CC(O)=CC4=C3C(=O)C=C(C3=CC=C(O[Si](C)(C)C)C=C3)O4)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O)C(O)C1O[Si](C)(C)C	5002.1	Semi standard non polar	33892256
Camellianin B,4TMS,isomer #59	CC1OC(OC2C(CO)OC(OC3=CC(O)=CC4=C3C(=O)C=C(C3=CC=C(O[Si](C)(C)C)C=C3)O4)C(O[Si](C)(C)C)C2O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	4945.1	Semi standard non polar	33892256
Camellianin B,4TMS,isomer #6	CC1OC(OC2C(CO[Si](C)(C)C)OC(OC3=CC(O[Si](C)(C)C)=CC4=C3C(=O)C=C(C3=CC=C(O)C=C3)O4)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O)C(O)C1O	5007.2	Semi standard non polar	33892256
Camellianin B,4TMS,isomer #60	CC1OC(OC2C(CO)OC(OC3=CC(O)=CC4=C3C(=O)C=C(C3=CC=C(O[Si](C)(C)C)C=C3)O4)C(O[Si](C)(C)C)C2O)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	4968.9	Semi standard non polar	33892256
Camellianin B,4TMS,isomer #61	CC1OC(OC2C(CO)OC(OC3=CC(O)=CC4=C3C(=O)C=C(C3=CC=C(O[Si](C)(C)C)C=C3)O4)C(O[Si](C)(C)C)C2O)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4960.1	Semi standard non polar	33892256
Camellianin B,4TMS,isomer #62	CC1OC(OC2C(CO)OC(OC3=CC(O)=CC4=C3C(=O)C=C(C3=CC=C(O[Si](C)(C)C)C=C3)O4)C(O)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	4918.5	Semi standard non polar	33892256
Camellianin B,4TMS,isomer #63	CC1OC(OC2C(CO)OC(OC3=CC(O)=CC4=C3C(=O)C=C(C3=CC=C(O[Si](C)(C)C)C=C3)O4)C(O)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	4941.9	Semi standard non polar	33892256
Camellianin B,4TMS,isomer #64	CC1OC(OC2C(CO)OC(OC3=CC(O)=CC4=C3C(=O)C=C(C3=CC=C(O[Si](C)(C)C)C=C3)O4)C(O)C2O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4933.5	Semi standard non polar	33892256
Camellianin B,4TMS,isomer #65	CC1OC(OC2C(CO)OC(OC3=CC(O)=CC4=C3C(=O)C=C(C3=CC=C(O[Si](C)(C)C)C=C3)O4)C(O)C2O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4967.3	Semi standard non polar	33892256
Camellianin B,4TMS,isomer #66	CC1OC(OC2C(CO)OC(OC3=CC(O)=CC4=C3C(=O)C=C(C3=CC=C(O)C=C3)O4)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	4935.6	Semi standard non polar	33892256
Camellianin B,4TMS,isomer #67	CC1OC(OC2C(CO)OC(OC3=CC(O)=CC4=C3C(=O)C=C(C3=CC=C(O)C=C3)O4)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	4959.7	Semi standard non polar	33892256
Camellianin B,4TMS,isomer #68	CC1OC(OC2C(CO)OC(OC3=CC(O)=CC4=C3C(=O)C=C(C3=CC=C(O)C=C3)O4)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4956.3	Semi standard non polar	33892256
Camellianin B,4TMS,isomer #69	CC1OC(OC2C(CO)OC(OC3=CC(O)=CC4=C3C(=O)C=C(C3=CC=C(O)C=C3)O4)C(O[Si](C)(C)C)C2O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4949.2	Semi standard non polar	33892256
Camellianin B,4TMS,isomer #7	CC1OC(OC2C(CO[Si](C)(C)C)OC(OC3=CC(O[Si](C)(C)C)=CC4=C3C(=O)C=C(C3=CC=C(O)C=C3)O4)C(O[Si](C)(C)C)C2O)C(O[Si](C)(C)C)C(O)C1O	4985.0	Semi standard non polar	33892256
Camellianin B,4TMS,isomer #70	CC1OC(OC2C(CO)OC(OC3=CC(O)=CC4=C3C(=O)C=C(C3=CC=C(O)C=C3)O4)C(O)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4927.9	Semi standard non polar	33892256
Camellianin B,4TMS,isomer #8	CC1OC(OC2C(CO[Si](C)(C)C)OC(OC3=CC(O[Si](C)(C)C)=CC4=C3C(=O)C=C(C3=CC=C(O)C=C3)O4)C(O[Si](C)(C)C)C2O)C(O)C(O[Si](C)(C)C)C1O	4959.5	Semi standard non polar	33892256
Camellianin B,4TMS,isomer #9	CC1OC(OC2C(CO[Si](C)(C)C)OC(OC3=CC(O[Si](C)(C)C)=CC4=C3C(=O)C=C(C3=CC=C(O)C=C3)O4)C(O[Si](C)(C)C)C2O)C(O)C(O)C1O[Si](C)(C)C	5026.5	Semi standard non polar	33892256
Camellianin B,1TBDMS,isomer #1	CC1OC(OC2C(CO[Si](C)(C)C(C)(C)C)OC(OC3=CC(O)=CC4=C3C(=O)C=C(C3=CC=C(O)C=C3)O4)C(O)C2O)C(O)C(O)C1O	5486.1	Semi standard non polar	33892256
Camellianin B,1TBDMS,isomer #2	CC1OC(OC2C(CO)OC(OC3=CC(O[Si](C)(C)C(C)(C)C)=CC4=C3C(=O)C=C(C3=CC=C(O)C=C3)O4)C(O)C2O)C(O)C(O)C1O	5508.0	Semi standard non polar	33892256
Camellianin B,1TBDMS,isomer #3	CC1OC(OC2C(CO)OC(OC3=CC(O)=CC4=C3C(=O)C=C(C3=CC=C(O[Si](C)(C)C(C)(C)C)C=C3)O4)C(O)C2O)C(O)C(O)C1O	5508.2	Semi standard non polar	33892256
Camellianin B,1TBDMS,isomer #4	CC1OC(OC2C(CO)OC(OC3=CC(O)=CC4=C3C(=O)C=C(C3=CC=C(O)C=C3)O4)C(O[Si](C)(C)C(C)(C)C)C2O)C(O)C(O)C1O	5534.7	Semi standard non polar	33892256
Camellianin B,1TBDMS,isomer #5	CC1OC(OC2C(CO)OC(OC3=CC(O)=CC4=C3C(=O)C=C(C3=CC=C(O)C=C3)O4)C(O)C2O[Si](C)(C)C(C)(C)C)C(O)C(O)C1O	5525.6	Semi standard non polar	33892256
Camellianin B,1TBDMS,isomer #6	CC1OC(OC2C(CO)OC(OC3=CC(O)=CC4=C3C(=O)C=C(C3=CC=C(O)C=C3)O4)C(O)C2O)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	5530.9	Semi standard non polar	33892256
Camellianin B,1TBDMS,isomer #7	CC1OC(OC2C(CO)OC(OC3=CC(O)=CC4=C3C(=O)C=C(C3=CC=C(O)C=C3)O4)C(O)C2O)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	5533.3	Semi standard non polar	33892256
Camellianin B,1TBDMS,isomer #8	CC1OC(OC2C(CO)OC(OC3=CC(O)=CC4=C3C(=O)C=C(C3=CC=C(O)C=C3)O4)C(O)C2O)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	5546.5	Semi standard non polar	33892256
Camellianin B,2TBDMS,isomer #1	CC1OC(OC2C(CO[Si](C)(C)C(C)(C)C)OC(OC3=CC(O[Si](C)(C)C(C)(C)C)=CC4=C3C(=O)C=C(C3=CC=C(O)C=C3)O4)C(O)C2O)C(O)C(O)C1O	5597.8	Semi standard non polar	33892256
Camellianin B,2TBDMS,isomer #10	CC1OC(OC2C(CO)OC(OC3=CC(O[Si](C)(C)C(C)(C)C)=CC4=C3C(=O)C=C(C3=CC=C(O)C=C3)O4)C(O)C2O[Si](C)(C)C(C)(C)C)C(O)C(O)C1O	5600.7	Semi standard non polar	33892256
Camellianin B,2TBDMS,isomer #11	CC1OC(OC2C(CO)OC(OC3=CC(O[Si](C)(C)C(C)(C)C)=CC4=C3C(=O)C=C(C3=CC=C(O)C=C3)O4)C(O)C2O)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	5570.6	Semi standard non polar	33892256
Camellianin B,2TBDMS,isomer #12	CC1OC(OC2C(CO)OC(OC3=CC(O[Si](C)(C)C(C)(C)C)=CC4=C3C(=O)C=C(C3=CC=C(O)C=C3)O4)C(O)C2O)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	5581.1	Semi standard non polar	33892256
Camellianin B,2TBDMS,isomer #13	CC1OC(OC2C(CO)OC(OC3=CC(O[Si](C)(C)C(C)(C)C)=CC4=C3C(=O)C=C(C3=CC=C(O)C=C3)O4)C(O)C2O)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	5608.9	Semi standard non polar	33892256
Camellianin B,2TBDMS,isomer #14	CC1OC(OC2C(CO)OC(OC3=CC(O)=CC4=C3C(=O)C=C(C3=CC=C(O[Si](C)(C)C(C)(C)C)C=C3)O4)C(O[Si](C)(C)C(C)(C)C)C2O)C(O)C(O)C1O	5624.7	Semi standard non polar	33892256
Camellianin B,2TBDMS,isomer #15	CC1OC(OC2C(CO)OC(OC3=CC(O)=CC4=C3C(=O)C=C(C3=CC=C(O[Si](C)(C)C(C)(C)C)C=C3)O4)C(O)C2O[Si](C)(C)C(C)(C)C)C(O)C(O)C1O	5606.3	Semi standard non polar	33892256
Camellianin B,2TBDMS,isomer #16	CC1OC(OC2C(CO)OC(OC3=CC(O)=CC4=C3C(=O)C=C(C3=CC=C(O[Si](C)(C)C(C)(C)C)C=C3)O4)C(O)C2O)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	5571.5	Semi standard non polar	33892256
Camellianin B,2TBDMS,isomer #17	CC1OC(OC2C(CO)OC(OC3=CC(O)=CC4=C3C(=O)C=C(C3=CC=C(O[Si](C)(C)C(C)(C)C)C=C3)O4)C(O)C2O)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	5582.9	Semi standard non polar	33892256
Camellianin B,2TBDMS,isomer #18	CC1OC(OC2C(CO)OC(OC3=CC(O)=CC4=C3C(=O)C=C(C3=CC=C(O[Si](C)(C)C(C)(C)C)C=C3)O4)C(O)C2O)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	5610.7	Semi standard non polar	33892256
Camellianin B,2TBDMS,isomer #19	CC1OC(OC2C(CO)OC(OC3=CC(O)=CC4=C3C(=O)C=C(C3=CC=C(O)C=C3)O4)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)C(O)C(O)C1O	5631.7	Semi standard non polar	33892256
Camellianin B,2TBDMS,isomer #2	CC1OC(OC2C(CO[Si](C)(C)C(C)(C)C)OC(OC3=CC(O)=CC4=C3C(=O)C=C(C3=CC=C(O[Si](C)(C)C(C)(C)C)C=C3)O4)C(O)C2O)C(O)C(O)C1O	5607.8	Semi standard non polar	33892256
Camellianin B,2TBDMS,isomer #20	CC1OC(OC2C(CO)OC(OC3=CC(O)=CC4=C3C(=O)C=C(C3=CC=C(O)C=C3)O4)C(O[Si](C)(C)C(C)(C)C)C2O)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	5585.5	Semi standard non polar	33892256
Camellianin B,2TBDMS,isomer #21	CC1OC(OC2C(CO)OC(OC3=CC(O)=CC4=C3C(=O)C=C(C3=CC=C(O)C=C3)O4)C(O[Si](C)(C)C(C)(C)C)C2O)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	5589.9	Semi standard non polar	33892256
Camellianin B,2TBDMS,isomer #22	CC1OC(OC2C(CO)OC(OC3=CC(O)=CC4=C3C(=O)C=C(C3=CC=C(O)C=C3)O4)C(O[Si](C)(C)C(C)(C)C)C2O)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	5625.2	Semi standard non polar	33892256
Camellianin B,2TBDMS,isomer #23	CC1OC(OC2C(CO)OC(OC3=CC(O)=CC4=C3C(=O)C=C(C3=CC=C(O)C=C3)O4)C(O)C2O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	5564.2	Semi standard non polar	33892256
Camellianin B,2TBDMS,isomer #24	CC1OC(OC2C(CO)OC(OC3=CC(O)=CC4=C3C(=O)C=C(C3=CC=C(O)C=C3)O4)C(O)C2O[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	5575.1	Semi standard non polar	33892256
Camellianin B,2TBDMS,isomer #25	CC1OC(OC2C(CO)OC(OC3=CC(O)=CC4=C3C(=O)C=C(C3=CC=C(O)C=C3)O4)C(O)C2O[Si](C)(C)C(C)(C)C)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	5604.3	Semi standard non polar	33892256
Camellianin B,2TBDMS,isomer #26	CC1OC(OC2C(CO)OC(OC3=CC(O)=CC4=C3C(=O)C=C(C3=CC=C(O)C=C3)O4)C(O)C2O)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O	5563.0	Semi standard non polar	33892256
Camellianin B,2TBDMS,isomer #27	CC1OC(OC2C(CO)OC(OC3=CC(O)=CC4=C3C(=O)C=C(C3=CC=C(O)C=C3)O4)C(O)C2O)C(O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C	5585.8	Semi standard non polar	33892256
Camellianin B,2TBDMS,isomer #28	CC1OC(OC2C(CO)OC(OC3=CC(O)=CC4=C3C(=O)C=C(C3=CC=C(O)C=C3)O4)C(O)C2O)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	5594.3	Semi standard non polar	33892256
Camellianin B,2TBDMS,isomer #3	CC1OC(OC2C(CO[Si](C)(C)C(C)(C)C)OC(OC3=CC(O)=CC4=C3C(=O)C=C(C3=CC=C(O)C=C3)O4)C(O[Si](C)(C)C(C)(C)C)C2O)C(O)C(O)C1O	5619.4	Semi standard non polar	33892256
Camellianin B,2TBDMS,isomer #4	CC1OC(OC2C(CO[Si](C)(C)C(C)(C)C)OC(OC3=CC(O)=CC4=C3C(=O)C=C(C3=CC=C(O)C=C3)O4)C(O)C2O[Si](C)(C)C(C)(C)C)C(O)C(O)C1O	5594.3	Semi standard non polar	33892256
Camellianin B,2TBDMS,isomer #5	CC1OC(OC2C(CO[Si](C)(C)C(C)(C)C)OC(OC3=CC(O)=CC4=C3C(=O)C=C(C3=CC=C(O)C=C3)O4)C(O)C2O)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	5563.7	Semi standard non polar	33892256
Camellianin B,2TBDMS,isomer #6	CC1OC(OC2C(CO[Si](C)(C)C(C)(C)C)OC(OC3=CC(O)=CC4=C3C(=O)C=C(C3=CC=C(O)C=C3)O4)C(O)C2O)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	5570.2	Semi standard non polar	33892256
Camellianin B,2TBDMS,isomer #7	CC1OC(OC2C(CO[Si](C)(C)C(C)(C)C)OC(OC3=CC(O)=CC4=C3C(=O)C=C(C3=CC=C(O)C=C3)O4)C(O)C2O)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	5600.7	Semi standard non polar	33892256
Camellianin B,2TBDMS,isomer #8	CC1OC(OC2C(CO)OC(OC3=CC(O[Si](C)(C)C(C)(C)C)=CC4=C3C(=O)C=C(C3=CC=C(O[Si](C)(C)C(C)(C)C)C=C3)O4)C(O)C2O)C(O)C(O)C1O	5628.3	Semi standard non polar	33892256
Camellianin B,2TBDMS,isomer #9	CC1OC(OC2C(CO)OC(OC3=CC(O[Si](C)(C)C(C)(C)C)=CC4=C3C(=O)C=C(C3=CC=C(O)C=C3)O4)C(O[Si](C)(C)C(C)(C)C)C2O)C(O)C(O)C1O	5617.9	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 - Camellianin B GC-MS (Non-derivatized) - 70eV, Positive	splash10-044j-6382190000-98a6aa3adf3658eab8a3	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Camellianin B GC-MS (1 TMS) - 70eV, Positive	splash10-0080-9536117000-87c56b7fbeb1f8911759	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Camellianin B GC-MS ("Camellianin B,1TMS,#1" TMS) - 70eV, Positive	Not Available	2021-10-14	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Camellianin B GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Camellianin B GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Camellianin B GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Camellianin B GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Camellianin B GC-MS (TMS_1_6) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Camellianin B GC-MS (TMS_1_7) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Camellianin B GC-MS (TMS_1_8) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Camellianin B GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Camellianin B GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Camellianin B GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Camellianin B GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Camellianin B GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Camellianin B GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Camellianin B GC-MS (TMS_2_7) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Camellianin B GC-MS (TMS_2_8) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Camellianin B GC-MS (TMS_2_9) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Camellianin B GC-MS (TMS_2_10) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Camellianin B GC-MS (TMS_2_11) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Camellianin B GC-MS (TMS_2_12) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Camellianin B GC-MS (TMS_2_13) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Camellianin B GC-MS (TMS_2_14) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Camellianin B GC-MS (TMS_2_15) - 70eV, Positive	Not Available	2021-10-15	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 - Camellianin B 10V, Positive-QTOF	splash10-00di-0090760000-38cf111c08c67092a1c0	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Camellianin B 20V, Positive-QTOF	splash10-00di-0190300000-6d9412c12240d580d959	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Camellianin B 40V, Positive-QTOF	splash10-00di-1290100000-2b60c7f5775621959916	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Camellianin B 10V, Negative-QTOF	splash10-016r-2390580000-6f95d977a51c5728b427	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Camellianin B 20V, Negative-QTOF	splash10-014i-1290320000-a26f3140afe273de96b0	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Camellianin B 40V, Negative-QTOF	splash10-014i-2390000000-5b7bad3db6d6817045a3	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Camellianin B 10V, Positive-QTOF	splash10-004i-0000090000-ed76a1e0332f66700602	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Camellianin B 20V, Positive-QTOF	splash10-004i-0000090000-ed76a1e0332f66700602	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Camellianin B 40V, Positive-QTOF	splash10-03fr-0600960000-42cd3f2954e566cebbfa	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Camellianin B 10V, Negative-QTOF	splash10-004i-0000090000-205d908166a11e471cd9	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Camellianin B 20V, Negative-QTOF	splash10-004i-0000090000-6ecc991f16d1ad27701f	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Camellianin B 40V, Negative-QTOF	splash10-0a4i-0900530000-72a2c6f9d30c8b330d1e	2021-09-25	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	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

FDB020268

KNApSAcK ID

C00053961

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

73989750

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.. .

Showing metabocard for Camellianin B (HMDB0040504)

MOL for HMDB0040504 (Camellianin B)

3D MOL for HMDB0040504 (Camellianin B)

3D SDF for HMDB0040504 (Camellianin B)

3D-SDF for HMDB0040504 (Camellianin B)

PDB for HMDB0040504 (Camellianin B)

3D PDB for HMDB0040504 (Camellianin B)

SMILES for HMDB0040504 (Camellianin B)

INCHI for HMDB0040504 (Camellianin B)

Structure for HMDB0040504 (Camellianin B)

3D Structure for HMDB0040504 (Camellianin B)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra