Jump To Section:

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

Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:53:12 UTC

Update Date

2022-03-07 02:53:33 UTC

HMDB ID

HMDB0033006

Secondary Accession Numbers

HMDB33006

Metabolite Identification

Common Name

Neobignonoside

Description

Neobignonoside belongs to the class of organic compounds known as flavonoid-7-o-glycosides. These are phenolic compounds containing a flavonoid moiety which is O-glycosidically linked to carbohydrate moiety at the C7-position. Neobignonoside has been detected, but not quantified in, fruits and herbs and spices. This could make neobignonoside a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Neobignonoside.

Structure

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


  Mrv0541 05061306512D          

 41 45  0  0  0  0            999 V2000
   -2.1434    4.5375    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
    5.0013   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    3.7125    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
    5.7158    0.0000    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
    2.1434   -0.4125    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    3.7125    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
   -3.5724    4.5375    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
    6.4302   -1.2375    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    1.2375    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
   -0.7145    1.2375    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
   -1.4289    0.8250    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
   -0.7145   -0.4125    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    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    4.9500    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
    7.1447    0.0000    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
    3.5724    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.4125    0.0000 O   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
   -0.7145    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
    0.7145   -0.4125    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
    0.0000    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0
  5  2  2  0  0  0  0
  6  3  2  0  0  0  0
 12  1  2  0  0  0  0
 12  2  1  0  0  0  0
 13  3  1  0  0  0  0
 13  7  2  0  0  0  0
 14  4  2  0  0  0  0
 14  5  1  0  0  0  0
 15  8  2  0  0  0  0
 15  9  1  0  0  0  0
 16  6  1  0  0  0  0
 17  7  1  0  0  0  0
 17 16  2  0  0  0  0
 18  8  1  0  0  0  0
 19 10  1  0  0  0  0
 20 10  2  0  0  0  0
 20 13  1  0  0  0  0
 21  9  2  0  0  0  0
 22 11  1  0  0  0  0
 23 18  2  0  0  0  0
 23 19  1  0  0  0  0
 23 21  1  0  0  0  0
 24 22  1  0  0  0  0
 25 24  1  0  0  0  0
 26 25  1  0  0  0  0
 27 12  1  0  0  0  0
 28 26  1  0  0  0  0
 29 14  1  0  0  0  0
 30 16  1  0  0  0  0
 31 17  1  0  0  0  0
 32 18  1  0  0  0  0
 33 19  2  0  0  0  0
 34 24  1  0  0  0  0
 35 25  1  0  0  0  0
 36 26  1  0  0  0  0
 37 27  2  0  0  0  0
 38 11  1  0  0  0  0
 38 27  1  0  0  0  0
 39 15  1  0  0  0  0
 39 28  1  0  0  0  0
 40 20  1  0  0  0  0
 40 21  1  0  0  0  0
 41 22  1  0  0  0  0
 41 28  1  0  0  0  0
M  END

HMDB0033006
     RDKit          3D
Neobignonoside
 65 69  0  0  0  0  0  0  0  0999 V2000
   -5.2674    0.3927   -2.2491 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6292    0.6262   -1.0691 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6839    0.6973   -0.0892 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3038    0.5311   -0.2684 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9272   -0.8050   -0.8186 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5614   -0.8916   -0.9643 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8982   -1.1772    0.2288 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4764   -1.0854   -0.0429 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3968   -0.2572    0.5146 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1488    0.6748    1.4770 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1409    1.5130    2.0255 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7745    2.4069    2.9822 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4211    1.3460    1.5306 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4567    2.1140    2.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2651    2.9693    2.8741 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7283    1.8952    1.4578 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9824    0.9598    0.4905 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3113    0.7534   -0.0547 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4146    1.4596    0.3367 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6652    1.2188   -0.2207 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8183    0.2416   -1.1999 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0833    0.0123   -1.7500 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7193   -0.4805   -1.6077 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8786   -1.4461   -2.5774 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4828   -0.2187   -1.0338 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9488    0.2436    0.0703 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7342    0.4093    0.5467 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7020   -0.3725    0.0629 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2616   -2.5594    0.7562 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6341   -2.5156    2.0880 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4293   -3.0559   -0.0688 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9240   -4.2664    0.3862 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4928   -1.9512   -0.0042 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6926   -2.4047   -0.5283 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0663    0.8070   -0.8359 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4488    1.0619    0.4545 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7613    1.2461    0.7826 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7173    1.1737   -0.2043 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0550    1.3597    0.1201 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3272    0.9148   -1.5138 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9965    0.7328   -1.8184 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8257    0.6914    0.7299 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8580    1.3018   -0.9366 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3697   -0.9064   -1.8404 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1521   -0.4442    1.0037 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1576    0.8044    1.8603 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2274    3.0777    3.5102 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5167    2.5227    1.8565 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3398    2.2235    1.0906 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5334    1.7693    0.0822 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8698    0.5597   -1.4287 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7714   -1.6290   -2.9860 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6469   -0.7954   -1.3701 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9612   -1.1047   -0.7100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3743   -3.2349    0.6358 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7990   -1.5972    2.4157 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0688   -3.1689   -1.1249 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5879   -5.0447   -0.1400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6009   -1.6594    1.0433 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9872   -3.1562    0.0388 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7211    1.1257    1.2569 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0769    1.4522    1.8225 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3041    1.5459    1.0802 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0916    0.8625   -2.2698 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6785    0.5309   -2.8307 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 11 13  2  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 23 25  2  0
 17 26  1  0
 26 27  1  0
 27 28  2  0
  7 29  1  0
 29 30  1  0
 29 31  1  0
 31 32  1  0
 31 33  1  0
 33 34  1  0
  2 35  1  0
 35 36  2  0
 36 37  1  0
 37 38  2  0
 38 39  1  0
 38 40  1  0
 40 41  2  0
 33  5  1  0
 41 35  1  0
 28  9  1  0
 27 13  1  0
 25 18  1  0
  4 42  1  0
  4 43  1  0
  5 44  1  0
  7 45  1  0
 10 46  1  0
 12 47  1  0
 16 48  1  0
 19 49  1  0
 20 50  1  0
 22 51  1  0
 24 52  1  0
 25 53  1  0
 28 54  1  0
 29 55  1  0
 30 56  1  0
 31 57  1  0
 32 58  1  0
 33 59  1  0
 34 60  1  0
 36 61  1  0
 37 62  1  0
 39 63  1  0
 40 64  1  0
 41 65  1  0
M  END


  Mrv0541 05061306512D          

 41 45  0  0  0  0            999 V2000
   -2.1434    4.5375    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
    5.0013   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    3.7125    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
    5.7158    0.0000    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
    2.1434   -0.4125    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    3.7125    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
   -3.5724    4.5375    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
    6.4302   -1.2375    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    1.2375    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
   -0.7145    1.2375    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
   -1.4289    0.8250    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
   -0.7145   -0.4125    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    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    4.9500    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
    7.1447    0.0000    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
    3.5724    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.4125    0.0000 O   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
   -0.7145    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
    0.7145   -0.4125    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
    0.0000    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0
  5  2  2  0  0  0  0
  6  3  2  0  0  0  0
 12  1  2  0  0  0  0
 12  2  1  0  0  0  0
 13  3  1  0  0  0  0
 13  7  2  0  0  0  0
 14  4  2  0  0  0  0
 14  5  1  0  0  0  0
 15  8  2  0  0  0  0
 15  9  1  0  0  0  0
 16  6  1  0  0  0  0
 17  7  1  0  0  0  0
 17 16  2  0  0  0  0
 18  8  1  0  0  0  0
 19 10  1  0  0  0  0
 20 10  2  0  0  0  0
 20 13  1  0  0  0  0
 21  9  2  0  0  0  0
 22 11  1  0  0  0  0
 23 18  2  0  0  0  0
 23 19  1  0  0  0  0
 23 21  1  0  0  0  0
 24 22  1  0  0  0  0
 25 24  1  0  0  0  0
 26 25  1  0  0  0  0
 27 12  1  0  0  0  0
 28 26  1  0  0  0  0
 29 14  1  0  0  0  0
 30 16  1  0  0  0  0
 31 17  1  0  0  0  0
 32 18  1  0  0  0  0
 33 19  2  0  0  0  0
 34 24  1  0  0  0  0
 35 25  1  0  0  0  0
 36 26  1  0  0  0  0
 37 27  2  0  0  0  0
 38 11  1  0  0  0  0
 38 27  1  0  0  0  0
 39 15  1  0  0  0  0
 39 28  1  0  0  0  0
 40 20  1  0  0  0  0
 40 21  1  0  0  0  0
 41 22  1  0  0  0  0
 41 28  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0033006

> <DATABASE_NAME>
hmdb

> <SMILES>
OC1C(O)C(COC(=O)C2=CC=C(O)C=C2)OC(OC2=CC(O)=C3C(=O)C=C(OC3=C2)C2=CC(O)=C(O)C=C2)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C28H24O13/c29-14-4-1-12(2-5-14)27(37)38-11-22-24(34)25(35)26(36)28(41-22)39-15-8-18(32)23-19(33)10-20(40-21(23)9-15)13-3-6-16(30)17(31)7-13/h1-10,22,24-26,28-32,34-36H,11H2

> <INCHI_KEY>
YGPSUFGQACOQSG-UHFFFAOYSA-N

> <FORMULA>
C28H24O13

> <MOLECULAR_WEIGHT>
568.4824

> <EXACT_MASS>
568.121690854

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_AVERAGE_POLARIZABILITY>
54.58094797017634

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(6-{[2-(3,4-dihydroxyphenyl)-5-hydroxy-4-oxo-4H-chromen-7-yl]oxy}-3,4,5-trihydroxyoxan-2-yl)methyl 4-hydroxybenzoate

> <ALOGPS_LOGP>
2.33

> <JCHEM_LOGP>
2.3267902456666665

> <ALOGPS_LOGS>
-3.50

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.570797402809335

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.085097978397538

> <JCHEM_PKA_STRONGEST_BASIC>
-3.649110481426307

> <JCHEM_POLAR_SURFACE_AREA>
212.66999999999996

> <JCHEM_REFRACTIVITY>
138.84209999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.82e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(6-{[2-(3,4-dihydroxyphenyl)-5-hydroxy-4-oxochromen-7-yl]oxy}-3,4,5-trihydroxyoxan-2-yl)methyl 4-hydroxybenzoate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0033006
     RDKit          3D
Neobignonoside
 65 69  0  0  0  0  0  0  0  0999 V2000
   -5.2674    0.3927   -2.2491 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6292    0.6262   -1.0691 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6839    0.6973   -0.0892 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3038    0.5311   -0.2684 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9272   -0.8050   -0.8186 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5614   -0.8916   -0.9643 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8982   -1.1772    0.2288 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4764   -1.0854   -0.0429 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3968   -0.2572    0.5146 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1488    0.6748    1.4770 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1409    1.5130    2.0255 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7745    2.4069    2.9822 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4211    1.3460    1.5306 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4567    2.1140    2.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2651    2.9693    2.8741 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7283    1.8952    1.4578 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9824    0.9598    0.4905 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3113    0.7534   -0.0547 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4146    1.4596    0.3367 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6652    1.2188   -0.2207 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8183    0.2416   -1.1999 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0833    0.0123   -1.7500 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7193   -0.4805   -1.6077 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8786   -1.4461   -2.5774 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4828   -0.2187   -1.0338 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9488    0.2436    0.0703 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7342    0.4093    0.5467 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7020   -0.3725    0.0629 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2616   -2.5594    0.7562 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6341   -2.5156    2.0880 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4293   -3.0559   -0.0688 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9240   -4.2664    0.3862 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4928   -1.9512   -0.0042 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6926   -2.4047   -0.5283 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0663    0.8070   -0.8359 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4488    1.0619    0.4545 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7613    1.2461    0.7826 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7173    1.1737   -0.2043 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0550    1.3597    0.1201 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3272    0.9148   -1.5138 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9965    0.7328   -1.8184 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8257    0.6914    0.7299 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8580    1.3018   -0.9366 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3697   -0.9064   -1.8404 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1521   -0.4442    1.0037 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1576    0.8044    1.8603 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2274    3.0777    3.5102 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5167    2.5227    1.8565 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3398    2.2235    1.0906 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5334    1.7693    0.0822 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8698    0.5597   -1.4287 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7714   -1.6290   -2.9860 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6469   -0.7954   -1.3701 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9612   -1.1047   -0.7100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3743   -3.2349    0.6358 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7990   -1.5972    2.4157 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0688   -3.1689   -1.1249 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5879   -5.0447   -0.1400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6009   -1.6594    1.0433 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9872   -3.1562    0.0388 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7211    1.1257    1.2569 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0769    1.4522    1.8225 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3041    1.5459    1.0802 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0916    0.8625   -2.2698 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6785    0.5309   -2.8307 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 11 13  2  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 23 25  2  0
 17 26  1  0
 26 27  1  0
 27 28  2  0
  7 29  1  0
 29 30  1  0
 29 31  1  0
 31 32  1  0
 31 33  1  0
 33 34  1  0
  2 35  1  0
 35 36  2  0
 36 37  1  0
 37 38  2  0
 38 39  1  0
 38 40  1  0
 40 41  2  0
 33  5  1  0
 41 35  1  0
 28  9  1  0
 27 13  1  0
 25 18  1  0
  4 42  1  0
  4 43  1  0
  5 44  1  0
  7 45  1  0
 10 46  1  0
 12 47  1  0
 16 48  1  0
 19 49  1  0
 20 50  1  0
 22 51  1  0
 24 52  1  0
 25 53  1  0
 28 54  1  0
 29 55  1  0
 30 56  1  0
 31 57  1  0
 32 58  1  0
 33 59  1  0
 34 60  1  0
 36 61  1  0
 37 62  1  0
 39 63  1  0
 40 64  1  0
 41 65  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   8.470   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -5.335   6.160   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       9.336  -2.310   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -5.335   9.240   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -6.668   6.930   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      10.669  -3.080   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      10.669   0.000   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       8.002   1.540   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -1.334   3.850   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -4.001   6.930   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       9.336  -0.770   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -6.668   8.470   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      12.003  -2.310   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      12.003  -0.770   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       8.002   0.000   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -1.334   2.310   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -2.667   1.540   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -2.667   0.000   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -2.667   6.160   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      -8.002   9.240   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0      13.337  -3.080   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0      13.337   0.000   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0       4.001   3.850   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0       6.668   3.850   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0      -4.001   2.310   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0      -4.001  -0.770   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0      -1.334  -2.310   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0      -1.334   6.930   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0      -2.667   4.620   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0       1.334  -0.770   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0       6.668  -0.770   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0       0.000   1.540   0.000  0.00  0.00           O+0
CONECT    1    4   12                                                       
CONECT    2    5   12                                                       
CONECT    3    6   13                                                       
CONECT    4    1   14                                                       
CONECT    5    2   14                                                       
CONECT    6    3   16                                                       
CONECT    7   13   17                                                       
CONECT    8   15   18                                                       
CONECT    9   15   21                                                       
CONECT   10   19   20                                                       
CONECT   11   22   38                                                       
CONECT   12    1    2   27                                                  
CONECT   13    3    7   20                                                  
CONECT   14    4    5   29                                                  
CONECT   15    8    9   39                                                  
CONECT   16    6   17   30                                                  
CONECT   17    7   16   31                                                  
CONECT   18    8   23   32                                                  
CONECT   19   10   23   33                                                  
CONECT   20   10   13   40                                                  
CONECT   21    9   23   40                                                  
CONECT   22   11   24   41                                                  
CONECT   23   18   19   21                                                  
CONECT   24   22   25   34                                                  
CONECT   25   24   26   35                                                  
CONECT   26   25   28   36                                                  
CONECT   27   12   37   38                                                  
CONECT   28   26   39   41                                                  
CONECT   29   14                                                            
CONECT   30   16                                                            
CONECT   31   17                                                            
CONECT   32   18                                                            
CONECT   33   19                                                            
CONECT   34   24                                                            
CONECT   35   25                                                            
CONECT   36   26                                                            
CONECT   37   27                                                            
CONECT   38   11   27                                                       
CONECT   39   15   28                                                       
CONECT   40   20   21                                                       
CONECT   41   22   28                                                       
MASTER        0    0    0    0    0    0    0    0   41    0   90    0
END

COMPND    HMDB0033006
HETATM    1  O1  UNL     1      -5.267   0.393  -2.249  1.00  0.00           O  
HETATM    2  C1  UNL     1      -5.629   0.626  -1.069  1.00  0.00           C  
HETATM    3  O2  UNL     1      -4.684   0.697  -0.089  1.00  0.00           O  
HETATM    4  C2  UNL     1      -3.304   0.531  -0.268  1.00  0.00           C  
HETATM    5  C3  UNL     1      -2.927  -0.805  -0.819  1.00  0.00           C  
HETATM    6  O3  UNL     1      -1.561  -0.892  -0.964  1.00  0.00           O  
HETATM    7  C4  UNL     1      -0.898  -1.177   0.229  1.00  0.00           C  
HETATM    8  O4  UNL     1       0.476  -1.085  -0.043  1.00  0.00           O  
HETATM    9  C5  UNL     1       1.397  -0.257   0.515  1.00  0.00           C  
HETATM   10  C6  UNL     1       1.149   0.675   1.477  1.00  0.00           C  
HETATM   11  C7  UNL     1       2.141   1.513   2.026  1.00  0.00           C  
HETATM   12  O5  UNL     1       1.774   2.407   2.982  1.00  0.00           O  
HETATM   13  C8  UNL     1       3.421   1.346   1.531  1.00  0.00           C  
HETATM   14  C9  UNL     1       4.457   2.114   2.000  1.00  0.00           C  
HETATM   15  O6  UNL     1       4.265   2.969   2.874  1.00  0.00           O  
HETATM   16  C10 UNL     1       5.728   1.895   1.458  1.00  0.00           C  
HETATM   17  C11 UNL     1       5.982   0.960   0.491  1.00  0.00           C  
HETATM   18  C12 UNL     1       7.311   0.753  -0.055  1.00  0.00           C  
HETATM   19  C13 UNL     1       8.415   1.460   0.337  1.00  0.00           C  
HETATM   20  C14 UNL     1       9.665   1.219  -0.221  1.00  0.00           C  
HETATM   21  C15 UNL     1       9.818   0.242  -1.200  1.00  0.00           C  
HETATM   22  O7  UNL     1      11.083   0.012  -1.750  1.00  0.00           O  
HETATM   23  C16 UNL     1       8.719  -0.481  -1.608  1.00  0.00           C  
HETATM   24  O8  UNL     1       8.879  -1.446  -2.577  1.00  0.00           O  
HETATM   25  C17 UNL     1       7.483  -0.219  -1.034  1.00  0.00           C  
HETATM   26  O9  UNL     1       4.949   0.244   0.070  1.00  0.00           O  
HETATM   27  C18 UNL     1       3.734   0.409   0.547  1.00  0.00           C  
HETATM   28  C19 UNL     1       2.702  -0.373   0.063  1.00  0.00           C  
HETATM   29  C20 UNL     1      -1.262  -2.559   0.756  1.00  0.00           C  
HETATM   30  O10 UNL     1      -1.634  -2.516   2.088  1.00  0.00           O  
HETATM   31  C21 UNL     1      -2.429  -3.056  -0.069  1.00  0.00           C  
HETATM   32  O11 UNL     1      -2.924  -4.266   0.386  1.00  0.00           O  
HETATM   33  C22 UNL     1      -3.493  -1.951  -0.004  1.00  0.00           C  
HETATM   34  O12 UNL     1      -4.693  -2.405  -0.528  1.00  0.00           O  
HETATM   35  C23 UNL     1      -7.066   0.807  -0.836  1.00  0.00           C  
HETATM   36  C24 UNL     1      -7.449   1.062   0.455  1.00  0.00           C  
HETATM   37  C25 UNL     1      -8.761   1.246   0.783  1.00  0.00           C  
HETATM   38  C26 UNL     1      -9.717   1.174  -0.204  1.00  0.00           C  
HETATM   39  O13 UNL     1     -11.055   1.360   0.120  1.00  0.00           O  
HETATM   40  C27 UNL     1      -9.327   0.915  -1.514  1.00  0.00           C  
HETATM   41  C28 UNL     1      -7.996   0.733  -1.818  1.00  0.00           C  
HETATM   42  H1  UNL     1      -2.826   0.691   0.730  1.00  0.00           H  
HETATM   43  H2  UNL     1      -2.858   1.302  -0.937  1.00  0.00           H  
HETATM   44  H3  UNL     1      -3.370  -0.906  -1.840  1.00  0.00           H  
HETATM   45  H4  UNL     1      -1.152  -0.444   1.004  1.00  0.00           H  
HETATM   46  H5  UNL     1       0.158   0.804   1.860  1.00  0.00           H  
HETATM   47  H6  UNL     1       2.227   3.078   3.510  1.00  0.00           H  
HETATM   48  H7  UNL     1       6.517   2.523   1.857  1.00  0.00           H  
HETATM   49  H8  UNL     1       8.340   2.224   1.091  1.00  0.00           H  
HETATM   50  H9  UNL     1      10.533   1.769   0.082  1.00  0.00           H  
HETATM   51  H10 UNL     1      11.870   0.560  -1.429  1.00  0.00           H  
HETATM   52  H11 UNL     1       9.771  -1.629  -2.986  1.00  0.00           H  
HETATM   53  H12 UNL     1       6.647  -0.795  -1.370  1.00  0.00           H  
HETATM   54  H13 UNL     1       2.961  -1.105  -0.710  1.00  0.00           H  
HETATM   55  H14 UNL     1      -0.374  -3.235   0.636  1.00  0.00           H  
HETATM   56  H15 UNL     1      -1.799  -1.597   2.416  1.00  0.00           H  
HETATM   57  H16 UNL     1      -2.069  -3.169  -1.125  1.00  0.00           H  
HETATM   58  H17 UNL     1      -2.588  -5.045  -0.140  1.00  0.00           H  
HETATM   59  H18 UNL     1      -3.601  -1.659   1.043  1.00  0.00           H  
HETATM   60  H19 UNL     1      -4.987  -3.156   0.039  1.00  0.00           H  
HETATM   61  H20 UNL     1      -6.721   1.126   1.257  1.00  0.00           H  
HETATM   62  H21 UNL     1      -9.077   1.452   1.822  1.00  0.00           H  
HETATM   63  H22 UNL     1     -11.304   1.546   1.080  1.00  0.00           H  
HETATM   64  H23 UNL     1     -10.092   0.862  -2.270  1.00  0.00           H  
HETATM   65  H24 UNL     1      -7.678   0.531  -2.831  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3   35
CONECT    3    4
CONECT    4    5   42   43
CONECT    5    6   33   44
CONECT    6    7
CONECT    7    8   29   45
CONECT    8    9
CONECT    9   10   10   28
CONECT   10   11   46
CONECT   11   12   13   13
CONECT   12   47
CONECT   13   14   27
CONECT   14   15   15   16
CONECT   16   17   17   48
CONECT   17   18   26
CONECT   18   19   19   25
CONECT   19   20   49
CONECT   20   21   21   50
CONECT   21   22   23
CONECT   22   51
CONECT   23   24   25   25
CONECT   24   52
CONECT   25   53
CONECT   26   27
CONECT   27   28   28
CONECT   28   54
CONECT   29   30   31   55
CONECT   30   56
CONECT   31   32   33   57
CONECT   32   58
CONECT   33   34   59
CONECT   34   60
CONECT   35   36   36   41
CONECT   36   37   61
CONECT   37   38   38   62
CONECT   38   39   40
CONECT   39   63
CONECT   40   41   41   64
CONECT   41   65
END

HMDB0033006
     RDKit          3D
Neobignonoside
 65 69  0  0  0  0  0  0  0  0999 V2000
   -5.2674    0.3927   -2.2491 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6292    0.6262   -1.0691 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6839    0.6973   -0.0892 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3038    0.5311   -0.2684 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9272   -0.8050   -0.8186 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5614   -0.8916   -0.9643 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8982   -1.1772    0.2288 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4764   -1.0854   -0.0429 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3968   -0.2572    0.5146 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1488    0.6748    1.4770 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1409    1.5130    2.0255 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7745    2.4069    2.9822 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4211    1.3460    1.5306 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4567    2.1140    2.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2651    2.9693    2.8741 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7283    1.8952    1.4578 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9824    0.9598    0.4905 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3113    0.7534   -0.0547 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4146    1.4596    0.3367 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6652    1.2188   -0.2207 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8183    0.2416   -1.1999 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0833    0.0123   -1.7500 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7193   -0.4805   -1.6077 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8786   -1.4461   -2.5774 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4828   -0.2187   -1.0338 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9488    0.2436    0.0703 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7342    0.4093    0.5467 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7020   -0.3725    0.0629 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2616   -2.5594    0.7562 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6341   -2.5156    2.0880 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4293   -3.0559   -0.0688 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9240   -4.2664    0.3862 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4928   -1.9512   -0.0042 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6926   -2.4047   -0.5283 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0663    0.8070   -0.8359 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4488    1.0619    0.4545 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7613    1.2461    0.7826 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7173    1.1737   -0.2043 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0550    1.3597    0.1201 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3272    0.9148   -1.5138 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9965    0.7328   -1.8184 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8257    0.6914    0.7299 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8580    1.3018   -0.9366 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3697   -0.9064   -1.8404 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1521   -0.4442    1.0037 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1576    0.8044    1.8603 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2274    3.0777    3.5102 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5167    2.5227    1.8565 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3398    2.2235    1.0906 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5334    1.7693    0.0822 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8698    0.5597   -1.4287 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7714   -1.6290   -2.9860 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6469   -0.7954   -1.3701 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9612   -1.1047   -0.7100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3743   -3.2349    0.6358 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7990   -1.5972    2.4157 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0688   -3.1689   -1.1249 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5879   -5.0447   -0.1400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6009   -1.6594    1.0433 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9872   -3.1562    0.0388 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7211    1.1257    1.2569 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0769    1.4522    1.8225 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3041    1.5459    1.0802 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0916    0.8625   -2.2698 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6785    0.5309   -2.8307 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 11 13  2  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 23 25  2  0
 17 26  1  0
 26 27  1  0
 27 28  2  0
  7 29  1  0
 29 30  1  0
 29 31  1  0
 31 32  1  0
 31 33  1  0
 33 34  1  0
  2 35  1  0
 35 36  2  0
 36 37  1  0
 37 38  2  0
 38 39  1  0
 38 40  1  0
 40 41  2  0
 33  5  1  0
 41 35  1  0
 28  9  1  0
 27 13  1  0
 25 18  1  0
  4 42  1  0
  4 43  1  0
  5 44  1  0
  7 45  1  0
 10 46  1  0
 12 47  1  0
 16 48  1  0
 19 49  1  0
 20 50  1  0
 22 51  1  0
 24 52  1  0
 25 53  1  0
 28 54  1  0
 29 55  1  0
 30 56  1  0
 31 57  1  0
 32 58  1  0
 33 59  1  0
 34 60  1  0
 36 61  1  0
 37 62  1  0
 39 63  1  0
 40 64  1  0
 41 65  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
(6-{[2-(3,4-dihydroxyphenyl)-5-hydroxy-4-oxo-4H-chromen-7-yl]oxy}-3,4,5-trihydroxyoxan-2-yl)methyl 4-hydroxybenzoic acid	HMDB

Chemical Formula

C₂₈H₂₄O₁₃

Average Molecular Weight

568.4824

Monoisotopic Molecular Weight

568.121690854

IUPAC Name

(6-{[2-(3,4-dihydroxyphenyl)-5-hydroxy-4-oxo-4H-chromen-7-yl]oxy}-3,4,5-trihydroxyoxan-2-yl)methyl 4-hydroxybenzoate

Traditional Name

(6-{[2-(3,4-dihydroxyphenyl)-5-hydroxy-4-oxochromen-7-yl]oxy}-3,4,5-trihydroxyoxan-2-yl)methyl 4-hydroxybenzoate

CAS Registry Number

Not Available

SMILES

OC1C(O)C(COC(=O)C2=CC=C(O)C=C2)OC(OC2=CC(O)=C3C(=O)C=C(OC3=C2)C2=CC(O)=C(O)C=C2)C1O

InChI Identifier

InChI=1S/C28H24O13/c29-14-4-1-12(2-5-14)27(37)38-11-22-24(34)25(35)26(36)28(41-22)39-15-8-18(32)23-19(33)10-20(40-21(23)9-15)13-3-6-16(30)17(31)7-13/h1-10,22,24-26,28-32,34-36H,11H2

InChI Key

YGPSUFGQACOQSG-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as flavonoid-7-o-glycosides. These are phenolic compounds containing a flavonoid moiety which is O-glycosidically linked to carbohydrate moiety at the C7-position.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Flavonoids

Sub Class

Flavonoid glycosides

Direct Parent

Flavonoid-7-O-glycosides

Alternative Parents

Substituents

Flavonoid-7-o-glycoside
Hydroxyflavonoid
Flavone
5-hydroxyflavonoid
4'-hydroxyflavonoid
3'-hydroxyflavonoid
Phenolic glycoside
Glycosyl compound
P-hydroxybenzoic acid ester
O-glycosyl compound
Chromone
P-hydroxybenzoic acid alkyl ester
Benzoate ester
1-benzopyran
Benzopyran
Benzoic acid or derivatives
Benzoyl
Catechol
Pyranone
Phenol
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Pyran
Oxane
Monocyclic benzene moiety
Monosaccharide
Benzenoid
Heteroaromatic compound
Vinylogous acid
Carboxylic acid ester
Secondary alcohol
Polyol
Carboxylic acid derivative
Organoheterocyclic compound
Oxacycle
Acetal
Monocarboxylic acid or derivatives
Organic oxide
Organic oxygen compound
Alcohol
Hydrocarbon derivative
Organooxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0033006)
Cytoplasm (HMDB: HMDB0033006)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0033006)

Source

Exogenous

Exogenous (HMDB: HMDB0033006)

Food

Food (HMDB: HMDB0033006)

Herb and spice

Herbs and Spices (FooDB: FOOD00866)

Fruit

Fruits (FooDB: FOOD00871)

Endogenous

Plant

Plant (HMDB: HMDB0033006)

Process

Not Available

Role

Biological role

Nutrient (HMDB: HMDB0033006)

Physical Properties

State

Not Available

Experimental Molecular Properties

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

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.18 g/L	ALOGPS
logP	2.33	ALOGPS
logP	2.33	ChemAxon
logS	-3.5	ALOGPS
pKa (Strongest Acidic)	8.09	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	12	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	212.67 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	138.84 m³·mol⁻¹	ChemAxon
Polarizability	54.58 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]+	228.072	31661259
DarkChem	[M-H]-	227.234	31661259
DeepCCS	[M+H]+	221.156	30932474
DeepCCS	[M-H]-	218.941	30932474
DeepCCS	[M-2H]-	252.18	30932474
DeepCCS	[M+Na]+	226.903	30932474
AllCCS	[M+H]+	227.4	32859911
AllCCS	[M+H-H2O]+	225.8	32859911
AllCCS	[M+NH4]+	228.7	32859911
AllCCS	[M+Na]+	229.1	32859911
AllCCS	[M-H]-	220.8	32859911
AllCCS	[M+Na-2H]-	222.2	32859911
AllCCS	[M+HCOO]-	223.8	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Neobignonoside	OC1C(O)C(COC(=O)C2=CC=C(O)C=C2)OC(OC2=CC(O)=C3C(=O)C=C(OC3=C2)C2=CC(O)=C(O)C=C2)C1O	6793.3	Standard polar	33892256
Neobignonoside	OC1C(O)C(COC(=O)C2=CC=C(O)C=C2)OC(OC2=CC(O)=C3C(=O)C=C(OC3=C2)C2=CC(O)=C(O)C=C2)C1O	5037.3	Standard non polar	33892256
Neobignonoside	OC1C(O)C(COC(=O)C2=CC=C(O)C=C2)OC(OC2=CC(O)=C3C(=O)C=C(OC3=C2)C2=CC(O)=C(O)C=C2)C1O	5709.7	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Neobignonoside,1TMS,isomer #1	C[Si](C)(C)OC1C(O)C(COC(=O)C2=CC=C(O)C=C2)OC(OC2=CC(O)=C3C(=O)C=C(C4=CC=C(O)C(O)=C4)OC3=C2)C1O	5652.9	Semi standard non polar	33892256
Neobignonoside,1TMS,isomer #2	C[Si](C)(C)OC1C(COC(=O)C2=CC=C(O)C=C2)OC(OC2=CC(O)=C3C(=O)C=C(C4=CC=C(O)C(O)=C4)OC3=C2)C(O)C1O	5639.3	Semi standard non polar	33892256
Neobignonoside,1TMS,isomer #3	C[Si](C)(C)OC1=CC=C(C(=O)OCC2OC(OC3=CC(O)=C4C(=O)C=C(C5=CC=C(O)C(O)=C5)OC4=C3)C(O)C(O)C2O)C=C1	5684.8	Semi standard non polar	33892256
Neobignonoside,1TMS,isomer #4	C[Si](C)(C)OC1=CC(OC2OC(COC(=O)C3=CC=C(O)C=C3)C(O)C(O)C2O)=CC2=C1C(=O)C=C(C1=CC=C(O)C(O)=C1)O2	5620.8	Semi standard non polar	33892256
Neobignonoside,1TMS,isomer #5	C[Si](C)(C)OC1=CC(C2=CC(=O)C3=C(O)C=C(OC4OC(COC(=O)C5=CC=C(O)C=C5)C(O)C(O)C4O)C=C3O2)=CC=C1O	5652.2	Semi standard non polar	33892256
Neobignonoside,1TMS,isomer #6	C[Si](C)(C)OC1=CC=C(C2=CC(=O)C3=C(O)C=C(OC4OC(COC(=O)C5=CC=C(O)C=C5)C(O)C(O)C4O)C=C3O2)C=C1O	5649.1	Semi standard non polar	33892256
Neobignonoside,1TMS,isomer #7	C[Si](C)(C)OC1C(OC2=CC(O)=C3C(=O)C=C(C4=CC=C(O)C(O)=C4)OC3=C2)OC(COC(=O)C2=CC=C(O)C=C2)C(O)C1O	5644.9	Semi standard non polar	33892256
Neobignonoside,2TMS,isomer #1	C[Si](C)(C)OC1C(COC(=O)C2=CC=C(O)C=C2)OC(OC2=CC(O)=C3C(=O)C=C(C4=CC=C(O)C(O)=C4)OC3=C2)C(O)C1O[Si](C)(C)C	5577.5	Semi standard non polar	33892256
Neobignonoside,2TMS,isomer #10	C[Si](C)(C)OC1=CC(C2=CC(=O)C3=C(O)C=C(OC4OC(COC(=O)C5=CC=C(O)C=C5)C(O[Si](C)(C)C)C(O)C4O)C=C3O2)=CC=C1O	5558.3	Semi standard non polar	33892256
Neobignonoside,2TMS,isomer #11	C[Si](C)(C)OC1C(COC(=O)C2=CC=C(O)C=C2)OC(OC2=CC(O)=C3C(=O)C=C(C4=CC=C(O)C(O)=C4)OC3=C2)C(O[Si](C)(C)C)C1O	5583.1	Semi standard non polar	33892256
Neobignonoside,2TMS,isomer #12	C[Si](C)(C)OC1=CC=C(C(=O)OCC2OC(OC3=CC(O[Si](C)(C)C)=C4C(=O)C=C(C5=CC=C(O)C(O)=C5)OC4=C3)C(O)C(O)C2O)C=C1	5547.0	Semi standard non polar	33892256
Neobignonoside,2TMS,isomer #13	C[Si](C)(C)OC1=CC=C(C(=O)OCC2OC(OC3=CC(O)=C4C(=O)C=C(C5=CC=C(O[Si](C)(C)C)C(O)=C5)OC4=C3)C(O)C(O)C2O)C=C1	5577.6	Semi standard non polar	33892256
Neobignonoside,2TMS,isomer #14	C[Si](C)(C)OC1=CC=C(C(=O)OCC2OC(OC3=CC(O)=C4C(=O)C=C(C5=CC=C(O)C(O[Si](C)(C)C)=C5)OC4=C3)C(O)C(O)C2O)C=C1	5573.4	Semi standard non polar	33892256
Neobignonoside,2TMS,isomer #15	C[Si](C)(C)OC1=CC=C(C(=O)OCC2OC(OC3=CC(O)=C4C(=O)C=C(C5=CC=C(O)C(O)=C5)OC4=C3)C(O[Si](C)(C)C)C(O)C2O)C=C1	5575.6	Semi standard non polar	33892256
Neobignonoside,2TMS,isomer #16	C[Si](C)(C)OC1=CC(OC2OC(COC(=O)C3=CC=C(O)C=C3)C(O)C(O)C2O[Si](C)(C)C)=CC2=C1C(=O)C=C(C1=CC=C(O)C(O)=C1)O2	5553.0	Semi standard non polar	33892256
Neobignonoside,2TMS,isomer #17	C[Si](C)(C)OC1=CC=C(C2=CC(=O)C3=C(O[Si](C)(C)C)C=C(OC4OC(COC(=O)C5=CC=C(O)C=C5)C(O)C(O)C4O)C=C3O2)C=C1O	5537.0	Semi standard non polar	33892256
Neobignonoside,2TMS,isomer #18	C[Si](C)(C)OC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C)C=C(OC4OC(COC(=O)C5=CC=C(O)C=C5)C(O)C(O)C4O)C=C3O2)=CC=C1O	5526.5	Semi standard non polar	33892256
Neobignonoside,2TMS,isomer #19	C[Si](C)(C)OC1=CC(C2=CC(=O)C3=C(O)C=C(OC4OC(COC(=O)C5=CC=C(O)C=C5)C(O)C(O)C4O[Si](C)(C)C)C=C3O2)=CC=C1O	5559.8	Semi standard non polar	33892256
Neobignonoside,2TMS,isomer #2	C[Si](C)(C)OC1=CC=C(C(=O)OCC2OC(OC3=CC(O)=C4C(=O)C=C(C5=CC=C(O)C(O)=C5)OC4=C3)C(O)C(O[Si](C)(C)C)C2O)C=C1	5580.2	Semi standard non polar	33892256
Neobignonoside,2TMS,isomer #20	C[Si](C)(C)OC1=CC=C(C2=CC(=O)C3=C(O)C=C(OC4OC(COC(=O)C5=CC=C(O)C=C5)C(O)C(O)C4O)C=C3O2)C=C1O[Si](C)(C)C	5537.4	Semi standard non polar	33892256
Neobignonoside,2TMS,isomer #21	C[Si](C)(C)OC1=CC=C(C2=CC(=O)C3=C(O)C=C(OC4OC(COC(=O)C5=CC=C(O)C=C5)C(O)C(O)C4O[Si](C)(C)C)C=C3O2)C=C1O	5567.1	Semi standard non polar	33892256
Neobignonoside,2TMS,isomer #3	C[Si](C)(C)OC1=CC(OC2OC(COC(=O)C3=CC=C(O)C=C3)C(O)C(O[Si](C)(C)C)C2O)=CC2=C1C(=O)C=C(C1=CC=C(O)C(O)=C1)O2	5552.8	Semi standard non polar	33892256
Neobignonoside,2TMS,isomer #4	C[Si](C)(C)OC1=CC=C(C2=CC(=O)C3=C(O)C=C(OC4OC(COC(=O)C5=CC=C(O)C=C5)C(O)C(O[Si](C)(C)C)C4O)C=C3O2)C=C1O	5578.6	Semi standard non polar	33892256
Neobignonoside,2TMS,isomer #5	C[Si](C)(C)OC1=CC(C2=CC(=O)C3=C(O)C=C(OC4OC(COC(=O)C5=CC=C(O)C=C5)C(O)C(O[Si](C)(C)C)C4O)C=C3O2)=CC=C1O	5571.2	Semi standard non polar	33892256
Neobignonoside,2TMS,isomer #6	C[Si](C)(C)OC1C(OC2=CC(O)=C3C(=O)C=C(C4=CC=C(O)C(O)=C4)OC3=C2)OC(COC(=O)C2=CC=C(O)C=C2)C(O)C1O[Si](C)(C)C	5557.7	Semi standard non polar	33892256
Neobignonoside,2TMS,isomer #7	C[Si](C)(C)OC1=CC=C(C(=O)OCC2OC(OC3=CC(O)=C4C(=O)C=C(C5=CC=C(O)C(O)=C5)OC4=C3)C(O)C(O)C2O[Si](C)(C)C)C=C1	5569.1	Semi standard non polar	33892256
Neobignonoside,2TMS,isomer #8	C[Si](C)(C)OC1=CC(OC2OC(COC(=O)C3=CC=C(O)C=C3)C(O[Si](C)(C)C)C(O)C2O)=CC2=C1C(=O)C=C(C1=CC=C(O)C(O)=C1)O2	5549.1	Semi standard non polar	33892256
Neobignonoside,2TMS,isomer #9	C[Si](C)(C)OC1=CC=C(C2=CC(=O)C3=C(O)C=C(OC4OC(COC(=O)C5=CC=C(O)C=C5)C(O[Si](C)(C)C)C(O)C4O)C=C3O2)C=C1O	5568.9	Semi standard non polar	33892256
Neobignonoside,3TMS,isomer #1	C[Si](C)(C)OC1=CC=C(C(=O)OCC2OC(OC3=CC(O)=C4C(=O)C=C(C5=CC=C(O)C(O)=C5)OC4=C3)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C=C1	5456.2	Semi standard non polar	33892256
Neobignonoside,3TMS,isomer #10	C[Si](C)(C)OC1=CC(OC2OC(COC(=O)C3=CC=C(O)C=C3)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=CC2=C1C(=O)C=C(C1=CC=C(O)C(O)=C1)O2	5414.2	Semi standard non polar	33892256
Neobignonoside,3TMS,isomer #11	C[Si](C)(C)OC1=CC=C(C2=CC(=O)C3=C(O[Si](C)(C)C)C=C(OC4OC(COC(=O)C5=CC=C(O)C=C5)C(O)C(O[Si](C)(C)C)C4O)C=C3O2)C=C1O	5326.5	Semi standard non polar	33892256
Neobignonoside,3TMS,isomer #12	C[Si](C)(C)OC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C)C=C(OC4OC(COC(=O)C5=CC=C(O)C=C5)C(O)C(O[Si](C)(C)C)C4O)C=C3O2)=CC=C1O	5325.2	Semi standard non polar	33892256
Neobignonoside,3TMS,isomer #13	C[Si](C)(C)OC1=CC=C(C2=CC(=O)C3=C(O)C=C(OC4OC(COC(=O)C5=CC=C(O)C=C5)C(O)C(O[Si](C)(C)C)C4O[Si](C)(C)C)C=C3O2)C=C1O	5394.1	Semi standard non polar	33892256
Neobignonoside,3TMS,isomer #14	C[Si](C)(C)OC1=CC=C(C2=CC(=O)C3=C(O)C=C(OC4OC(COC(=O)C5=CC=C(O)C=C5)C(O)C(O[Si](C)(C)C)C4O)C=C3O2)C=C1O[Si](C)(C)C	5372.2	Semi standard non polar	33892256
Neobignonoside,3TMS,isomer #15	C[Si](C)(C)OC1=CC(C2=CC(=O)C3=C(O)C=C(OC4OC(COC(=O)C5=CC=C(O)C=C5)C(O)C(O[Si](C)(C)C)C4O[Si](C)(C)C)C=C3O2)=CC=C1O	5383.2	Semi standard non polar	33892256
Neobignonoside,3TMS,isomer #16	C[Si](C)(C)OC1=CC=C(C(=O)OCC2OC(OC3=CC(O[Si](C)(C)C)=C4C(=O)C=C(C5=CC=C(O)C(O)=C5)OC4=C3)C(O)C(O)C2O[Si](C)(C)C)C=C1	5380.2	Semi standard non polar	33892256
Neobignonoside,3TMS,isomer #17	C[Si](C)(C)OC1=CC=C(C(=O)OCC2OC(OC3=CC(O)=C4C(=O)C=C(C5=CC=C(O[Si](C)(C)C)C(O)=C5)OC4=C3)C(O)C(O)C2O[Si](C)(C)C)C=C1	5369.3	Semi standard non polar	33892256
Neobignonoside,3TMS,isomer #18	C[Si](C)(C)OC1=CC=C(C(=O)OCC2OC(OC3=CC(O)=C4C(=O)C=C(C5=CC=C(O)C(O[Si](C)(C)C)=C5)OC4=C3)C(O)C(O)C2O[Si](C)(C)C)C=C1	5372.1	Semi standard non polar	33892256
Neobignonoside,3TMS,isomer #19	C[Si](C)(C)OC1=CC=C(C(=O)OCC2OC(OC3=CC(O)=C4C(=O)C=C(C5=CC=C(O)C(O)=C5)OC4=C3)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)C=C1	5453.0	Semi standard non polar	33892256
Neobignonoside,3TMS,isomer #2	C[Si](C)(C)OC1=CC(OC2OC(COC(=O)C3=CC=C(O)C=C3)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)=CC2=C1C(=O)C=C(C1=CC=C(O)C(O)=C1)O2	5427.5	Semi standard non polar	33892256
Neobignonoside,3TMS,isomer #20	C[Si](C)(C)OC1=CC(OC2OC(COC(=O)C3=CC=C(O)C=C3)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)=CC2=C1C(=O)C=C(C1=CC=C(O)C(O)=C1)O2	5446.1	Semi standard non polar	33892256
Neobignonoside,3TMS,isomer #21	C[Si](C)(C)OC1=CC=C(C2=CC(=O)C3=C(O[Si](C)(C)C)C=C(OC4OC(COC(=O)C5=CC=C(O)C=C5)C(O[Si](C)(C)C)C(O)C4O)C=C3O2)C=C1O	5342.0	Semi standard non polar	33892256
Neobignonoside,3TMS,isomer #22	C[Si](C)(C)OC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C)C=C(OC4OC(COC(=O)C5=CC=C(O)C=C5)C(O[Si](C)(C)C)C(O)C4O)C=C3O2)=CC=C1O	5340.6	Semi standard non polar	33892256
Neobignonoside,3TMS,isomer #23	C[Si](C)(C)OC1=CC=C(C2=CC(=O)C3=C(O)C=C(OC4OC(COC(=O)C5=CC=C(O)C=C5)C(O[Si](C)(C)C)C(O)C4O[Si](C)(C)C)C=C3O2)C=C1O	5430.7	Semi standard non polar	33892256
Neobignonoside,3TMS,isomer #24	C[Si](C)(C)OC1=CC=C(C2=CC(=O)C3=C(O)C=C(OC4OC(COC(=O)C5=CC=C(O)C=C5)C(O[Si](C)(C)C)C(O)C4O)C=C3O2)C=C1O[Si](C)(C)C	5385.2	Semi standard non polar	33892256
Neobignonoside,3TMS,isomer #25	C[Si](C)(C)OC1=CC(C2=CC(=O)C3=C(O)C=C(OC4OC(COC(=O)C5=CC=C(O)C=C5)C(O[Si](C)(C)C)C(O)C4O[Si](C)(C)C)C=C3O2)=CC=C1O	5412.8	Semi standard non polar	33892256
Neobignonoside,3TMS,isomer #26	C[Si](C)(C)OC1=CC=C(C(=O)OCC2OC(OC3=CC(O[Si](C)(C)C)=C4C(=O)C=C(C5=CC=C(O[Si](C)(C)C)C(O)=C5)OC4=C3)C(O)C(O)C2O)C=C1	5357.5	Semi standard non polar	33892256
Neobignonoside,3TMS,isomer #27	C[Si](C)(C)OC1=CC=C(C(=O)OCC2OC(OC3=CC(O[Si](C)(C)C)=C4C(=O)C=C(C5=CC=C(O)C(O[Si](C)(C)C)=C5)OC4=C3)C(O)C(O)C2O)C=C1	5360.8	Semi standard non polar	33892256
Neobignonoside,3TMS,isomer #28	C[Si](C)(C)OC1=CC=C(C(=O)OCC2OC(OC3=CC(O[Si](C)(C)C)=C4C(=O)C=C(C5=CC=C(O)C(O)=C5)OC4=C3)C(O[Si](C)(C)C)C(O)C2O)C=C1	5401.4	Semi standard non polar	33892256
Neobignonoside,3TMS,isomer #29	C[Si](C)(C)OC1=CC=C(C(=O)OCC2OC(OC3=CC(O)=C4C(=O)C=C(C5=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C5)OC4=C3)C(O)C(O)C2O)C=C1	5364.6	Semi standard non polar	33892256
Neobignonoside,3TMS,isomer #3	C[Si](C)(C)OC1=CC=C(C2=CC(=O)C3=C(O)C=C(OC4OC(COC(=O)C5=CC=C(O)C=C5)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O)C=C3O2)C=C1O	5415.2	Semi standard non polar	33892256
Neobignonoside,3TMS,isomer #30	C[Si](C)(C)OC1=CC=C(C(=O)OCC2OC(OC3=CC(O)=C4C(=O)C=C(C5=CC=C(O[Si](C)(C)C)C(O)=C5)OC4=C3)C(O[Si](C)(C)C)C(O)C2O)C=C1	5380.4	Semi standard non polar	33892256
Neobignonoside,3TMS,isomer #31	C[Si](C)(C)OC1=CC=C(C(=O)OCC2OC(OC3=CC(O)=C4C(=O)C=C(C5=CC=C(O)C(O[Si](C)(C)C)=C5)OC4=C3)C(O[Si](C)(C)C)C(O)C2O)C=C1	5381.8	Semi standard non polar	33892256
Neobignonoside,3TMS,isomer #32	C[Si](C)(C)OC1=CC=C(C2=CC(=O)C3=C(O[Si](C)(C)C)C=C(OC4OC(COC(=O)C5=CC=C(O)C=C5)C(O)C(O)C4O[Si](C)(C)C)C=C3O2)C=C1O	5343.9	Semi standard non polar	33892256
Neobignonoside,3TMS,isomer #33	C[Si](C)(C)OC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C)C=C(OC4OC(COC(=O)C5=CC=C(O)C=C5)C(O)C(O)C4O[Si](C)(C)C)C=C3O2)=CC=C1O	5338.9	Semi standard non polar	33892256
Neobignonoside,3TMS,isomer #34	C[Si](C)(C)OC1=CC=C(C2=CC(=O)C3=C(O[Si](C)(C)C)C=C(OC4OC(COC(=O)C5=CC=C(O)C=C5)C(O)C(O)C4O)C=C3O2)C=C1O[Si](C)(C)C	5336.6	Semi standard non polar	33892256
Neobignonoside,3TMS,isomer #35	C[Si](C)(C)OC1=CC=C(C2=CC(=O)C3=C(O)C=C(OC4OC(COC(=O)C5=CC=C(O)C=C5)C(O)C(O)C4O[Si](C)(C)C)C=C3O2)C=C1O[Si](C)(C)C	5402.2	Semi standard non polar	33892256
Neobignonoside,3TMS,isomer #4	C[Si](C)(C)OC1=CC(C2=CC(=O)C3=C(O)C=C(OC4OC(COC(=O)C5=CC=C(O)C=C5)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O)C=C3O2)=CC=C1O	5405.1	Semi standard non polar	33892256
Neobignonoside,3TMS,isomer #5	C[Si](C)(C)OC1C(COC(=O)C2=CC=C(O)C=C2)OC(OC2=CC(O)=C3C(=O)C=C(C4=CC=C(O)C(O)=C4)OC3=C2)C(O[Si](C)(C)C)C1O[Si](C)(C)C	5493.0	Semi standard non polar	33892256
Neobignonoside,3TMS,isomer #6	C[Si](C)(C)OC1=CC=C(C(=O)OCC2OC(OC3=CC(O[Si](C)(C)C)=C4C(=O)C=C(C5=CC=C(O)C(O)=C5)OC4=C3)C(O)C(O[Si](C)(C)C)C2O)C=C1	5367.3	Semi standard non polar	33892256
Neobignonoside,3TMS,isomer #7	C[Si](C)(C)OC1=CC=C(C(=O)OCC2OC(OC3=CC(O)=C4C(=O)C=C(C5=CC=C(O[Si](C)(C)C)C(O)=C5)OC4=C3)C(O)C(O[Si](C)(C)C)C2O)C=C1	5362.6	Semi standard non polar	33892256
Neobignonoside,3TMS,isomer #8	C[Si](C)(C)OC1=CC=C(C(=O)OCC2OC(OC3=CC(O)=C4C(=O)C=C(C5=CC=C(O)C(O[Si](C)(C)C)=C5)OC4=C3)C(O)C(O[Si](C)(C)C)C2O)C=C1	5368.4	Semi standard non polar	33892256
Neobignonoside,3TMS,isomer #9	C[Si](C)(C)OC1=CC=C(C(=O)OCC2OC(OC3=CC(O)=C4C(=O)C=C(C5=CC=C(O)C(O)=C5)OC4=C3)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)C=C1	5438.6	Semi standard non polar	33892256
Neobignonoside,4TMS,isomer #1	C[Si](C)(C)OC1=CC=C(C(=O)OCC2OC(OC3=CC(O[Si](C)(C)C)=C4C(=O)C=C(C5=CC=C(O)C(O)=C5)OC4=C3)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C=C1	5239.0	Semi standard non polar	33892256
Neobignonoside,4TMS,isomer #10	C[Si](C)(C)OC1=CC(C2=CC(=O)C3=C(O)C=C(OC4OC(COC(=O)C5=CC=C(O)C=C5)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O[Si](C)(C)C)C=C3O2)=CC=C1O	5258.0	Semi standard non polar	33892256
Neobignonoside,4TMS,isomer #11	C[Si](C)(C)OC1=CC=C(C(=O)OCC2OC(OC3=CC(O[Si](C)(C)C)=C4C(=O)C=C(C5=CC=C(O[Si](C)(C)C)C(O)=C5)OC4=C3)C(O)C(O[Si](C)(C)C)C2O)C=C1	5207.4	Semi standard non polar	33892256
Neobignonoside,4TMS,isomer #12	C[Si](C)(C)OC1=CC=C(C(=O)OCC2OC(OC3=CC(O[Si](C)(C)C)=C4C(=O)C=C(C5=CC=C(O)C(O[Si](C)(C)C)=C5)OC4=C3)C(O)C(O[Si](C)(C)C)C2O)C=C1	5191.0	Semi standard non polar	33892256
Neobignonoside,4TMS,isomer #13	C[Si](C)(C)OC1=CC=C(C(=O)OCC2OC(OC3=CC(O[Si](C)(C)C)=C4C(=O)C=C(C5=CC=C(O)C(O)=C5)OC4=C3)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)C=C1	5239.3	Semi standard non polar	33892256
Neobignonoside,4TMS,isomer #14	C[Si](C)(C)OC1=CC=C(C(=O)OCC2OC(OC3=CC(O)=C4C(=O)C=C(C5=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C5)OC4=C3)C(O)C(O[Si](C)(C)C)C2O)C=C1	5193.3	Semi standard non polar	33892256
Neobignonoside,4TMS,isomer #15	C[Si](C)(C)OC1=CC=C(C(=O)OCC2OC(OC3=CC(O)=C4C(=O)C=C(C5=CC=C(O[Si](C)(C)C)C(O)=C5)OC4=C3)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)C=C1	5229.6	Semi standard non polar	33892256
Neobignonoside,4TMS,isomer #16	C[Si](C)(C)OC1=CC=C(C(=O)OCC2OC(OC3=CC(O)=C4C(=O)C=C(C5=CC=C(O)C(O[Si](C)(C)C)=C5)OC4=C3)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)C=C1	5226.2	Semi standard non polar	33892256
Neobignonoside,4TMS,isomer #17	C[Si](C)(C)OC1=CC=C(C2=CC(=O)C3=C(O[Si](C)(C)C)C=C(OC4OC(COC(=O)C5=CC=C(O)C=C5)C(O)C(O[Si](C)(C)C)C4O[Si](C)(C)C)C=C3O2)C=C1O	5195.1	Semi standard non polar	33892256
Neobignonoside,4TMS,isomer #18	C[Si](C)(C)OC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C)C=C(OC4OC(COC(=O)C5=CC=C(O)C=C5)C(O)C(O[Si](C)(C)C)C4O[Si](C)(C)C)C=C3O2)=CC=C1O	5183.7	Semi standard non polar	33892256
Neobignonoside,4TMS,isomer #19	C[Si](C)(C)OC1=CC=C(C2=CC(=O)C3=C(O[Si](C)(C)C)C=C(OC4OC(COC(=O)C5=CC=C(O)C=C5)C(O)C(O[Si](C)(C)C)C4O)C=C3O2)C=C1O[Si](C)(C)C	5155.5	Semi standard non polar	33892256
Neobignonoside,4TMS,isomer #2	C[Si](C)(C)OC1=CC=C(C(=O)OCC2OC(OC3=CC(O)=C4C(=O)C=C(C5=CC=C(O[Si](C)(C)C)C(O)=C5)OC4=C3)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C=C1	5241.3	Semi standard non polar	33892256
Neobignonoside,4TMS,isomer #20	C[Si](C)(C)OC1=CC=C(C2=CC(=O)C3=C(O)C=C(OC4OC(COC(=O)C5=CC=C(O)C=C5)C(O)C(O[Si](C)(C)C)C4O[Si](C)(C)C)C=C3O2)C=C1O[Si](C)(C)C	5240.1	Semi standard non polar	33892256
Neobignonoside,4TMS,isomer #21	C[Si](C)(C)OC1=CC=C(C(=O)OCC2OC(OC3=CC(O[Si](C)(C)C)=C4C(=O)C=C(C5=CC=C(O[Si](C)(C)C)C(O)=C5)OC4=C3)C(O)C(O)C2O[Si](C)(C)C)C=C1	5201.7	Semi standard non polar	33892256
Neobignonoside,4TMS,isomer #22	C[Si](C)(C)OC1=CC=C(C(=O)OCC2OC(OC3=CC(O[Si](C)(C)C)=C4C(=O)C=C(C5=CC=C(O)C(O[Si](C)(C)C)=C5)OC4=C3)C(O)C(O)C2O[Si](C)(C)C)C=C1	5192.1	Semi standard non polar	33892256
Neobignonoside,4TMS,isomer #23	C[Si](C)(C)OC1=CC=C(C(=O)OCC2OC(OC3=CC(O[Si](C)(C)C)=C4C(=O)C=C(C5=CC=C(O)C(O)=C5)OC4=C3)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)C=C1	5269.1	Semi standard non polar	33892256
Neobignonoside,4TMS,isomer #24	C[Si](C)(C)OC1=CC=C(C(=O)OCC2OC(OC3=CC(O)=C4C(=O)C=C(C5=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C5)OC4=C3)C(O)C(O)C2O[Si](C)(C)C)C=C1	5206.0	Semi standard non polar	33892256
Neobignonoside,4TMS,isomer #25	C[Si](C)(C)OC1=CC=C(C(=O)OCC2OC(OC3=CC(O)=C4C(=O)C=C(C5=CC=C(O[Si](C)(C)C)C(O)=C5)OC4=C3)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)C=C1	5250.5	Semi standard non polar	33892256
Neobignonoside,4TMS,isomer #26	C[Si](C)(C)OC1=CC=C(C(=O)OCC2OC(OC3=CC(O)=C4C(=O)C=C(C5=CC=C(O)C(O[Si](C)(C)C)=C5)OC4=C3)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)C=C1	5245.7	Semi standard non polar	33892256
Neobignonoside,4TMS,isomer #27	C[Si](C)(C)OC1=CC=C(C2=CC(=O)C3=C(O[Si](C)(C)C)C=C(OC4OC(COC(=O)C5=CC=C(O)C=C5)C(O[Si](C)(C)C)C(O)C4O[Si](C)(C)C)C=C3O2)C=C1O	5218.3	Semi standard non polar	33892256
Neobignonoside,4TMS,isomer #28	C[Si](C)(C)OC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C)C=C(OC4OC(COC(=O)C5=CC=C(O)C=C5)C(O[Si](C)(C)C)C(O)C4O[Si](C)(C)C)C=C3O2)=CC=C1O	5200.5	Semi standard non polar	33892256
Neobignonoside,4TMS,isomer #29	C[Si](C)(C)OC1=CC=C(C2=CC(=O)C3=C(O[Si](C)(C)C)C=C(OC4OC(COC(=O)C5=CC=C(O)C=C5)C(O[Si](C)(C)C)C(O)C4O)C=C3O2)C=C1O[Si](C)(C)C	5181.9	Semi standard non polar	33892256
Neobignonoside,4TMS,isomer #3	C[Si](C)(C)OC1=CC=C(C(=O)OCC2OC(OC3=CC(O)=C4C(=O)C=C(C5=CC=C(O)C(O[Si](C)(C)C)=C5)OC4=C3)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C=C1	5233.7	Semi standard non polar	33892256
Neobignonoside,4TMS,isomer #30	C[Si](C)(C)OC1=CC=C(C2=CC(=O)C3=C(O)C=C(OC4OC(COC(=O)C5=CC=C(O)C=C5)C(O[Si](C)(C)C)C(O)C4O[Si](C)(C)C)C=C3O2)C=C1O[Si](C)(C)C	5259.4	Semi standard non polar	33892256
Neobignonoside,4TMS,isomer #31	C[Si](C)(C)OC1=CC=C(C(=O)OCC2OC(OC3=CC(O[Si](C)(C)C)=C4C(=O)C=C(C5=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C5)OC4=C3)C(O)C(O)C2O)C=C1	5197.3	Semi standard non polar	33892256
Neobignonoside,4TMS,isomer #32	C[Si](C)(C)OC1=CC=C(C(=O)OCC2OC(OC3=CC(O[Si](C)(C)C)=C4C(=O)C=C(C5=CC=C(O[Si](C)(C)C)C(O)=C5)OC4=C3)C(O[Si](C)(C)C)C(O)C2O)C=C1	5190.2	Semi standard non polar	33892256
Neobignonoside,4TMS,isomer #33	C[Si](C)(C)OC1=CC=C(C(=O)OCC2OC(OC3=CC(O[Si](C)(C)C)=C4C(=O)C=C(C5=CC=C(O)C(O[Si](C)(C)C)=C5)OC4=C3)C(O[Si](C)(C)C)C(O)C2O)C=C1	5182.4	Semi standard non polar	33892256
Neobignonoside,4TMS,isomer #34	C[Si](C)(C)OC1=CC=C(C(=O)OCC2OC(OC3=CC(O)=C4C(=O)C=C(C5=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C5)OC4=C3)C(O[Si](C)(C)C)C(O)C2O)C=C1	5231.3	Semi standard non polar	33892256
Neobignonoside,4TMS,isomer #35	C[Si](C)(C)OC1=CC=C(C2=CC(=O)C3=C(O[Si](C)(C)C)C=C(OC4OC(COC(=O)C5=CC=C(O)C=C5)C(O)C(O)C4O[Si](C)(C)C)C=C3O2)C=C1O[Si](C)(C)C	5192.0	Semi standard non polar	33892256
Neobignonoside,4TMS,isomer #4	C[Si](C)(C)OC1=CC=C(C(=O)OCC2OC(OC3=CC(O)=C4C(=O)C=C(C5=CC=C(O)C(O)=C5)OC4=C3)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C=C1	5351.1	Semi standard non polar	33892256
Neobignonoside,4TMS,isomer #5	C[Si](C)(C)OC1=CC(OC2OC(COC(=O)C3=CC=C(O)C=C3)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=CC2=C1C(=O)C=C(C1=CC=C(O)C(O)=C1)O2	5328.6	Semi standard non polar	33892256
Neobignonoside,4TMS,isomer #6	C[Si](C)(C)OC1=CC=C(C2=CC(=O)C3=C(O[Si](C)(C)C)C=C(OC4OC(COC(=O)C5=CC=C(O)C=C5)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O)C=C3O2)C=C1O	5203.4	Semi standard non polar	33892256
Neobignonoside,4TMS,isomer #7	C[Si](C)(C)OC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C)C=C(OC4OC(COC(=O)C5=CC=C(O)C=C5)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O)C=C3O2)=CC=C1O	5189.9	Semi standard non polar	33892256
Neobignonoside,4TMS,isomer #8	C[Si](C)(C)OC1=CC=C(C2=CC(=O)C3=C(O)C=C(OC4OC(COC(=O)C5=CC=C(O)C=C5)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O[Si](C)(C)C)C=C3O2)C=C1O	5277.8	Semi standard non polar	33892256
Neobignonoside,4TMS,isomer #9	C[Si](C)(C)OC1=CC=C(C2=CC(=O)C3=C(O)C=C(OC4OC(COC(=O)C5=CC=C(O)C=C5)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O)C=C3O2)C=C1O[Si](C)(C)C	5243.6	Semi standard non polar	33892256
Neobignonoside,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1C(O)C(COC(=O)C2=CC=C(O)C=C2)OC(OC2=CC(O)=C3C(=O)C=C(C4=CC=C(O)C(O)=C4)OC3=C2)C1O	5915.5	Semi standard non polar	33892256
Neobignonoside,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1C(COC(=O)C2=CC=C(O)C=C2)OC(OC2=CC(O)=C3C(=O)C=C(C4=CC=C(O)C(O)=C4)OC3=C2)C(O)C1O	5900.8	Semi standard non polar	33892256
Neobignonoside,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1=CC=C(C(=O)OCC2OC(OC3=CC(O)=C4C(=O)C=C(C5=CC=C(O)C(O)=C5)OC4=C3)C(O)C(O)C2O)C=C1	5893.1	Semi standard non polar	33892256
Neobignonoside,1TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1=CC(OC2OC(COC(=O)C3=CC=C(O)C=C3)C(O)C(O)C2O)=CC2=C1C(=O)C=C(C1=CC=C(O)C(O)=C1)O2	5857.5	Semi standard non polar	33892256
Neobignonoside,1TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC1=CC(C2=CC(=O)C3=C(O)C=C(OC4OC(COC(=O)C5=CC=C(O)C=C5)C(O)C(O)C4O)C=C3O2)=CC=C1O	5894.6	Semi standard non polar	33892256
Neobignonoside,1TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC1=CC=C(C2=CC(=O)C3=C(O)C=C(OC4OC(COC(=O)C5=CC=C(O)C=C5)C(O)C(O)C4O)C=C3O2)C=C1O	5893.0	Semi standard non polar	33892256
Neobignonoside,1TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC1C(OC2=CC(O)=C3C(=O)C=C(C4=CC=C(O)C(O)=C4)OC3=C2)OC(COC(=O)C2=CC=C(O)C=C2)C(O)C1O	5913.6	Semi standard non polar	33892256
Neobignonoside,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1C(COC(=O)C2=CC=C(O)C=C2)OC(OC2=CC(O)=C3C(=O)C=C(C4=CC=C(O)C(O)=C4)OC3=C2)C(O)C1O[Si](C)(C)C(C)(C)C	6090.1	Semi standard non polar	33892256
Neobignonoside,2TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OC1=CC(C2=CC(=O)C3=C(O)C=C(OC4OC(COC(=O)C5=CC=C(O)C=C5)C(O[Si](C)(C)C(C)(C)C)C(O)C4O)C=C3O2)=CC=C1O	6016.2	Semi standard non polar	33892256
Neobignonoside,2TBDMS,isomer #11	CC(C)(C)[Si](C)(C)OC1C(COC(=O)C2=CC=C(O)C=C2)OC(OC2=CC(O)=C3C(=O)C=C(C4=CC=C(O)C(O)=C4)OC3=C2)C(O[Si](C)(C)C(C)(C)C)C1O	6101.6	Semi standard non polar	33892256
Neobignonoside,2TBDMS,isomer #12	CC(C)(C)[Si](C)(C)OC1=CC=C(C(=O)OCC2OC(OC3=CC(O[Si](C)(C)C(C)(C)C)=C4C(=O)C=C(C5=CC=C(O)C(O)=C5)OC4=C3)C(O)C(O)C2O)C=C1	6005.1	Semi standard non polar	33892256
Neobignonoside,2TBDMS,isomer #13	CC(C)(C)[Si](C)(C)OC1=CC=C(C(=O)OCC2OC(OC3=CC(O)=C4C(=O)C=C(C5=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C5)OC4=C3)C(O)C(O)C2O)C=C1	6039.0	Semi standard non polar	33892256
Neobignonoside,2TBDMS,isomer #14	CC(C)(C)[Si](C)(C)OC1=CC=C(C(=O)OCC2OC(OC3=CC(O)=C4C(=O)C=C(C5=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C5)OC4=C3)C(O)C(O)C2O)C=C1	6021.7	Semi standard non polar	33892256
Neobignonoside,2TBDMS,isomer #15	CC(C)(C)[Si](C)(C)OC1=CC=C(C(=O)OCC2OC(OC3=CC(O)=C4C(=O)C=C(C5=CC=C(O)C(O)=C5)OC4=C3)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)C=C1	6061.7	Semi standard non polar	33892256
Neobignonoside,2TBDMS,isomer #16	CC(C)(C)[Si](C)(C)OC1=CC(OC2OC(COC(=O)C3=CC=C(O)C=C3)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)=CC2=C1C(=O)C=C(C1=CC=C(O)C(O)=C1)O2	6028.0	Semi standard non polar	33892256
Neobignonoside,2TBDMS,isomer #17	CC(C)(C)[Si](C)(C)OC1=CC=C(C2=CC(=O)C3=C(O[Si](C)(C)C(C)(C)C)C=C(OC4OC(COC(=O)C5=CC=C(O)C=C5)C(O)C(O)C4O)C=C3O2)C=C1O	5998.0	Semi standard non polar	33892256
Neobignonoside,2TBDMS,isomer #18	CC(C)(C)[Si](C)(C)OC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C(C)(C)C)C=C(OC4OC(COC(=O)C5=CC=C(O)C=C5)C(O)C(O)C4O)C=C3O2)=CC=C1O	5979.0	Semi standard non polar	33892256
Neobignonoside,2TBDMS,isomer #19	CC(C)(C)[Si](C)(C)OC1=CC(C2=CC(=O)C3=C(O)C=C(OC4OC(COC(=O)C5=CC=C(O)C=C5)C(O)C(O)C4O[Si](C)(C)C(C)(C)C)C=C3O2)=CC=C1O	6025.1	Semi standard non polar	33892256
Neobignonoside,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1=CC=C(C(=O)OCC2OC(OC3=CC(O)=C4C(=O)C=C(C5=CC=C(O)C(O)=C5)OC4=C3)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)C=C1	6056.3	Semi standard non polar	33892256
Neobignonoside,2TBDMS,isomer #20	CC(C)(C)[Si](C)(C)OC1=CC=C(C2=CC(=O)C3=C(O)C=C(OC4OC(COC(=O)C5=CC=C(O)C=C5)C(O)C(O)C4O)C=C3O2)C=C1O[Si](C)(C)C(C)(C)C	5984.4	Semi standard non polar	33892256
Neobignonoside,2TBDMS,isomer #21	CC(C)(C)[Si](C)(C)OC1=CC=C(C2=CC(=O)C3=C(O)C=C(OC4OC(COC(=O)C5=CC=C(O)C=C5)C(O)C(O)C4O[Si](C)(C)C(C)(C)C)C=C3O2)C=C1O	6043.5	Semi standard non polar	33892256
Neobignonoside,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1=CC(OC2OC(COC(=O)C3=CC=C(O)C=C3)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)=CC2=C1C(=O)C=C(C1=CC=C(O)C(O)=C1)O2	6025.2	Semi standard non polar	33892256
Neobignonoside,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1=CC=C(C2=CC(=O)C3=C(O)C=C(OC4OC(COC(=O)C5=CC=C(O)C=C5)C(O)C(O[Si](C)(C)C(C)(C)C)C4O)C=C3O2)C=C1O	6050.3	Semi standard non polar	33892256
Neobignonoside,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC1=CC(C2=CC(=O)C3=C(O)C=C(OC4OC(COC(=O)C5=CC=C(O)C=C5)C(O)C(O[Si](C)(C)C(C)(C)C)C4O)C=C3O2)=CC=C1O	6038.9	Semi standard non polar	33892256
Neobignonoside,2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC1C(OC2=CC(O)=C3C(=O)C=C(C4=CC=C(O)C(O)=C4)OC3=C2)OC(COC(=O)C2=CC=C(O)C=C2)C(O)C1O[Si](C)(C)C(C)(C)C	6081.7	Semi standard non polar	33892256
Neobignonoside,2TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC1=CC=C(C(=O)OCC2OC(OC3=CC(O)=C4C(=O)C=C(C5=CC=C(O)C(O)=C5)OC4=C3)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)C=C1	6044.6	Semi standard non polar	33892256
Neobignonoside,2TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC1=CC(OC2OC(COC(=O)C3=CC=C(O)C=C3)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)=CC2=C1C(=O)C=C(C1=CC=C(O)C(O)=C1)O2	6015.5	Semi standard non polar	33892256
Neobignonoside,2TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC1=CC=C(C2=CC(=O)C3=C(O)C=C(OC4OC(COC(=O)C5=CC=C(O)C=C5)C(O[Si](C)(C)C(C)(C)C)C(O)C4O)C=C3O2)C=C1O	6034.4	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 - Neobignonoside GC-MS (Non-derivatized) - 70eV, Positive	splash10-00di-5982320000-f2097cd4eb9154b9106c	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Neobignonoside GC-MS (1 TMS) - 70eV, Positive	splash10-00di-2921212000-7785783a7087961b881d	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Neobignonoside GC-MS ("Neobignonoside,1TMS,#1" TMS) - 70eV, Positive	Not Available	2021-10-14	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Neobignonoside GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Neobignonoside GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Neobignonoside GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Neobignonoside GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Neobignonoside GC-MS (TMS_1_6) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Neobignonoside GC-MS (TMS_1_7) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Neobignonoside GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Neobignonoside GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Neobignonoside GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Neobignonoside GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Neobignonoside GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Neobignonoside GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Neobignonoside GC-MS (TMS_2_7) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Neobignonoside GC-MS (TMS_2_8) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Neobignonoside GC-MS (TMS_2_9) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Neobignonoside GC-MS (TMS_2_10) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Neobignonoside GC-MS (TMS_2_11) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Neobignonoside GC-MS (TMS_2_12) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Neobignonoside GC-MS (TMS_2_13) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Neobignonoside GC-MS (TMS_2_14) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Neobignonoside GC-MS (TMS_2_15) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Neobignonoside GC-MS (TMS_2_16) - 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 - Neobignonoside 10V, Positive-QTOF	splash10-00kr-0390240000-34d9f18307a42da34c58	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Neobignonoside 20V, Positive-QTOF	splash10-00kr-0190000000-65400c1312309b13b533	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Neobignonoside 40V, Positive-QTOF	splash10-01bi-1690000000-b43f253b2a60dc2c1989	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Neobignonoside 10V, Negative-QTOF	splash10-00kr-2980160000-1d329f7891f4b8654b2c	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Neobignonoside 20V, Negative-QTOF	splash10-000i-3790100000-ba54fe2a3718a123ae81	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Neobignonoside 40V, Negative-QTOF	splash10-000i-3690000000-fdd608cbf47350e3b7ec	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Neobignonoside 10V, Positive-QTOF	splash10-014i-0000090000-a708c9d78ed8489dd00e	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Neobignonoside 20V, Positive-QTOF	splash10-014i-0000090000-a708c9d78ed8489dd00e	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Neobignonoside 40V, Positive-QTOF	splash10-000i-0410970000-482a8009241a81bee7b9	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Neobignonoside 10V, Negative-QTOF	splash10-014i-0000090000-3d993473fcda583a3224	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Neobignonoside 20V, Negative-QTOF	splash10-014i-0000090000-b05085b45132124576ee	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Neobignonoside 40V, Negative-QTOF	splash10-0059-0922540000-f0e6dadf63775e4f06ac	2021-09-22	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

FDB010996

KNApSAcK ID

C00057212

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

12305632

PDB ID

Not Available

ChEBI ID

169483

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

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

Enzymes

Enzyme Details

1. Liver carboxylesterase 1

General function:: Lipid transport and metabolism
Specific function:: Involved in the detoxification of xenobiotics and in the activation of ester and amide prodrugs. Hydrolyzes aromatic and aliphatic esters, but has no catalytic activity toward amides or a fatty acyl-CoA ester. Hydrolyzes the methyl ester group of cocaine to form benzoylecgonine. Catalyzes the transesterification of cocaine to form cocaethylene. Displays fatty acid ethyl ester synthase activity, catalyzing the ethyl esterification of oleic acid to ethyloleate.
Gene Name:: CES1
Uniprot ID:: P23141
Molecular weight:: 62520.62

Reactions

Neobignonoside → Luteolin 7-galactoside	details

Showing metabocard for Neobignonoside (HMDB0033006)

MOL for HMDB0033006 (Neobignonoside)

3D MOL for HMDB0033006 (Neobignonoside)

3D SDF for HMDB0033006 (Neobignonoside)

3D-SDF for HMDB0033006 (Neobignonoside)

PDB for HMDB0033006 (Neobignonoside)

3D PDB for HMDB0033006 (Neobignonoside)

SMILES for HMDB0033006 (Neobignonoside)

INCHI for HMDB0033006 (Neobignonoside)

Structure for HMDB0033006 (Neobignonoside)

3D Structure for HMDB0033006 (Neobignonoside)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

Enzymes

Reactions