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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 22:00:06 UTC

Update Date

2022-03-07 02:55:04 UTC

HMDB ID

HMDB0036825

Secondary Accession Numbers

HMDB36825

Metabolite Identification

Common Name

Vitisin B

Description

Vitisin B belongs to the class of organic compounds known as flavonoid-3-o-glycosides. These are phenolic compounds containing a flavonoid moiety which is O-glycosidically linked to carbohydrate moiety at the C3-position. Vitisin B has been detected, but not quantified in, alcoholic beverages. This could make vitisin b a potential biomarker for the consumption of these foods. Based on a literature review a significant number of articles have been published on Vitisin B.

Structure

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

  Mrv0541 05061309212D          

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

HMDB0036825
     RDKit          3D
Vitisin B
 62 66  0  0  0  0  0  0  0  0999 V2000
    2.1653   -2.2004    3.8197 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7662   -2.8290    2.7057 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7285   -2.1897    1.4653 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1036   -0.9413    1.3089 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0758   -0.3236    0.0819 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4208    0.9602   -0.0762 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2092    1.2203    0.3815 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5404    0.3008    1.0444 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2354   -0.8009    0.4890 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8694   -1.4645    1.4843 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1934   -1.3566    1.6572 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7091   -2.7071    2.1706 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4593   -3.7366    1.2996 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0195   -0.9638    0.4770 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2993   -1.5039    0.4793 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2828   -1.2580   -0.8062 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0659   -2.5932   -1.0276 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9955   -0.4615   -0.7250 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2759   -0.8070   -1.8978 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3310    2.5530    0.1591 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5898    2.9275    0.6031 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0133    4.2130    0.3461 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2979    5.0943   -0.2894 O   0  0  0  0  0  3  0  0  0  0  0  0
   -0.0967    4.7998   -0.7348 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6594    5.7382   -1.4084 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9181    5.4495   -1.8814 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6683    6.4219   -2.5642 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3993    4.1876   -1.6577 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6573    3.2380   -0.9867 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3784    3.5353   -0.5087 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1312    1.9626   -0.7529 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6773   -0.9733   -0.9679 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2942   -2.1898   -0.8494 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9117   -2.8789   -1.8849 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8903   -2.2453   -3.1712 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3237   -2.8194    0.3985 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9406   -4.0553    0.5628 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0644   -2.1565    3.7120 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3510   -2.8492    4.7306 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5787   -1.1803    3.9925 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6534   -0.5090    2.2112 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4149   -1.5121    0.1467 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4081   -0.6230    2.4649 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7936   -2.6822    2.3825 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2079   -2.9812    3.1385 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2263   -4.3661    1.2004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1572    0.1580    0.4901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6298   -1.6312   -0.4598 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8673   -0.8356   -1.6554 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1181   -2.8496   -1.0810 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2609    0.5852   -0.8572 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8647   -0.8626   -2.6874 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2110    2.2322    1.1302 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0116    4.4602    0.7155 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2516    6.7305   -1.5722 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2737    7.0210   -2.0164 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3810    3.9343   -2.0167 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6556   -0.4895   -1.9402 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8398   -2.3974   -3.5358 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1444   -1.1847   -3.1203 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5474   -2.7902   -3.8792 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3858   -4.5240   -0.2373 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 11 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
  7 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 26 28  2  0
 28 29  1  0
 29 30  2  0
 29 31  1  0
  5 32  2  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 33 36  2  0
 36 37  1  0
 36  3  1  0
 31  6  1  0
 18  9  1  0
 30 20  1  0
 30 24  1  0
  1 38  1  0
  1 39  1  0
  1 40  1  0
  4 41  1  0
  9 42  1  0
 11 43  1  0
 12 44  1  0
 12 45  1  0
 13 46  1  0
 14 47  1  0
 15 48  1  0
 16 49  1  0
 17 50  1  0
 18 51  1  0
 19 52  1  0
 21 53  1  0
 22 54  1  0
 25 55  1  0
 27 56  1  0
 28 57  1  0
 32 58  1  0
 35 59  1  0
 35 60  1  0
 35 61  1  0
 37 62  1  0
M  CHG  1  23   1
M  END

  Mrv0541 05061309212D          

 37 41  0  0  0  0            999 V2000
   -0.7145    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    4.5375    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
   -0.7145   -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
    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    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
   -2.1434   -1.2375    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   -1.2375    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
    0.7145   -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
    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
   -2.1434   -0.4125    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
    0.7145    3.7125    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
   -2.8579    0.8250    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
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    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
   -2.8579   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    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
   -3.5724   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    1.2375    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    3.7125    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
    0.0000   -1.6500    0.0000 O   0  3  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.0000    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
  4  3  2  0  0  0  0
 10  5  2  0  0  0  0
 10  6  1  0  0  0  0
 11  7  2  0  0  0  0
 11  8  1  0  0  0  0
 12  3  1  0  0  0  0
 13  7  1  0  0  0  0
 14  8  2  0  0  0  0
 15  5  1  0  0  0  0
 16  6  2  0  0  0  0
 17  9  1  0  0  0  0
 18 12  2  0  0  0  0
 18 13  1  0  0  0  0
 18 14  1  0  0  0  0
 19 15  2  0  0  0  0
 19 16  1  0  0  0  0
 20 17  1  0  0  0  0
 21 20  1  0  0  0  0
 22 21  1  0  0  0  0
 23 10  1  0  0  0  0
 24 12  1  0  0  0  0
 24 23  2  0  0  0  0
 25 22  1  0  0  0  0
 26  9  1  0  0  0  0
 27 11  1  0  0  0  0
 28 19  1  0  0  0  0
 29 20  1  0  0  0  0
 30 21  1  0  0  0  0
 31 22  1  0  0  0  0
 32  1  1  0  0  0  0
 32 15  1  0  0  0  0
 33  2  1  0  0  0  0
 33 16  1  0  0  0  0
 34  4  1  0  0  0  0
 34 13  2  0  0  0  0
 35 14  1  0  0  0  0
 35 23  1  0  0  0  0
 36 17  1  0  0  0  0
 36 25  1  0  0  0  0
 37 24  1  0  0  0  0
 37 25  1  0  0  0  0
M  CHG  1  34   1
M  END
> <DATABASE_ID>
HMDB0036825

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=CC(=CC(OC)=C1O)C1=C(OC2OC(CO)C(O)C(O)C2O)C2=C3C(O1)=CC(O)=CC3=[O+]C=C2

> <INCHI_IDENTIFIER>
InChI=1S/C25H24O12/c1-32-15-5-10(6-16(33-2)19(15)28)23-24(37-25-22(31)21(30)20(29)17(9-26)36-25)12-3-4-34-13-7-11(27)8-14(35-23)18(12)13/h3-8,17,20-22,25-26,29-31H,9H2,1-2H3,(H-,27,28)/p+1

> <INCHI_KEY>
ZFFLAEFKTXRRFR-UHFFFAOYSA-O

> <FORMULA>
C25H25O12

> <MOLECULAR_WEIGHT>
517.4588

> <EXACT_MASS>
517.134601264

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_AVERAGE_POLARIZABILITY>
50.12056045311901

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
11-hydroxy-7-(4-hydroxy-3,5-dimethoxyphenyl)-6-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2λ⁴,8-dioxatricyclo[7.3.1.0⁵,¹³]trideca-1,3,5(13),6,9,11-hexaen-2-ylium

> <ALOGPS_LOGP>
1.06

> <JCHEM_LOGP>
-1.0802000000000005

> <ALOGPS_LOGS>
-3.26

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.909423490475662

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.914039967860771

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9810923574464487

> <JCHEM_POLAR_SURFACE_AREA>
180.67

> <JCHEM_REFRACTIVITY>
136.15479999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.03e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
11-hydroxy-7-(4-hydroxy-3,5-dimethoxyphenyl)-6-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2λ⁴,8-dioxatricyclo[7.3.1.0⁵,¹³]trideca-1,3,5(13),6,9,11-hexaen-2-ylium

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0036825
     RDKit          3D
Vitisin B
 62 66  0  0  0  0  0  0  0  0999 V2000
    2.1653   -2.2004    3.8197 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7662   -2.8290    2.7057 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7285   -2.1897    1.4653 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1036   -0.9413    1.3089 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0758   -0.3236    0.0819 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4208    0.9602   -0.0762 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2092    1.2203    0.3815 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5404    0.3008    1.0444 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2354   -0.8009    0.4890 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8694   -1.4645    1.4843 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1934   -1.3566    1.6572 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7091   -2.7071    2.1706 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4593   -3.7366    1.2996 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0195   -0.9638    0.4770 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2993   -1.5039    0.4793 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2828   -1.2580   -0.8062 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0659   -2.5932   -1.0276 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9955   -0.4615   -0.7250 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2759   -0.8070   -1.8978 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3310    2.5530    0.1591 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5898    2.9275    0.6031 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0133    4.2130    0.3461 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2979    5.0943   -0.2894 O   0  0  0  0  0  3  0  0  0  0  0  0
   -0.0967    4.7998   -0.7348 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6594    5.7382   -1.4084 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9181    5.4495   -1.8814 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6683    6.4219   -2.5642 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3993    4.1876   -1.6577 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6573    3.2380   -0.9867 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3784    3.5353   -0.5087 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1312    1.9626   -0.7529 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6773   -0.9733   -0.9679 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2942   -2.1898   -0.8494 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9117   -2.8789   -1.8849 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8903   -2.2453   -3.1712 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3237   -2.8194    0.3985 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9406   -4.0553    0.5628 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0644   -2.1565    3.7120 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3510   -2.8492    4.7306 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5787   -1.1803    3.9925 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6534   -0.5090    2.2112 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4149   -1.5121    0.1467 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4081   -0.6230    2.4649 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7936   -2.6822    2.3825 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2079   -2.9812    3.1385 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2263   -4.3661    1.2004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1572    0.1580    0.4901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6298   -1.6312   -0.4598 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8673   -0.8356   -1.6554 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1181   -2.8496   -1.0810 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2609    0.5852   -0.8572 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8647   -0.8626   -2.6874 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2110    2.2322    1.1302 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0116    4.4602    0.7155 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2516    6.7305   -1.5722 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2737    7.0210   -2.0164 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3810    3.9343   -2.0167 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6556   -0.4895   -1.9402 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8398   -2.3974   -3.5358 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1444   -1.1847   -3.1203 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5474   -2.7902   -3.8792 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3858   -4.5240   -0.2373 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 11 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
  7 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 26 28  2  0
 28 29  1  0
 29 30  2  0
 29 31  1  0
  5 32  2  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 33 36  2  0
 36 37  1  0
 36  3  1  0
 31  6  1  0
 18  9  1  0
 30 20  1  0
 30 24  1  0
  1 38  1  0
  1 39  1  0
  1 40  1  0
  4 41  1  0
  9 42  1  0
 11 43  1  0
 12 44  1  0
 12 45  1  0
 13 46  1  0
 14 47  1  0
 15 48  1  0
 16 49  1  0
 17 50  1  0
 18 51  1  0
 19 52  1  0
 21 53  1  0
 22 54  1  0
 25 55  1  0
 27 56  1  0
 28 57  1  0
 32 58  1  0
 35 59  1  0
 35 60  1  0
 35 61  1  0
 37 62  1  0
M  CHG  1  23   1
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      -1.334   8.470   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.001   8.470   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.000   4.620   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.667   4.620   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.000   6.160   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.667   6.160   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       1.334   6.930   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -5.335   0.000   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -5.335   1.540   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -4.001   2.310   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -2.667   1.540   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      -5.335  -3.080   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0       5.335  -3.080   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0       1.334   8.470   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0      -6.668  -0.770   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0      -6.668   2.310   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0      -4.001   3.850   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0      -1.334   6.930   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0       4.001   6.930   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0       0.000  -3.080   0.000  0.00  0.00           O+1
HETATM   35  O   UNK     0       2.667   1.540   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0      -2.667   0.000   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0      -1.334   2.310   0.000  0.00  0.00           O+0
CONECT    1   32                                                            
CONECT    2   33                                                            
CONECT    3    4   12                                                       
CONECT    4    3   34                                                       
CONECT    5   10   15                                                       
CONECT    6   10   16                                                       
CONECT    7   11   13                                                       
CONECT    8   11   14                                                       
CONECT    9   17   26                                                       
CONECT   10    5    6   23                                                  
CONECT   11    7    8   27                                                  
CONECT   12    3   18   24                                                  
CONECT   13    7   18   34                                                  
CONECT   14    8   18   35                                                  
CONECT   15    5   19   32                                                  
CONECT   16    6   19   33                                                  
CONECT   17    9   20   36                                                  
CONECT   18   12   13   14                                                  
CONECT   19   15   16   28                                                  
CONECT   20   17   21   29                                                  
CONECT   21   20   22   30                                                  
CONECT   22   21   25   31                                                  
CONECT   23   10   24   35                                                  
CONECT   24   12   23   37                                                  
CONECT   25   22   36   37                                                  
CONECT   26    9                                                            
CONECT   27   11                                                            
CONECT   28   19                                                            
CONECT   29   20                                                            
CONECT   30   21                                                            
CONECT   31   22                                                            
CONECT   32    1   15                                                       
CONECT   33    2   16                                                       
CONECT   34    4   13                                                       
CONECT   35   14   23                                                       
CONECT   36   17   25                                                       
CONECT   37   24   25                                                       
MASTER        0    0    0    0    0    0    0    0   37    0   82    0
END

COMPND    HMDB0036825
HETATM    1  C1  UNL     1       2.165  -2.200   3.820  1.00  0.00           C  
HETATM    2  O1  UNL     1       2.766  -2.829   2.706  1.00  0.00           O  
HETATM    3  C2  UNL     1       2.728  -2.190   1.465  1.00  0.00           C  
HETATM    4  C3  UNL     1       2.104  -0.941   1.309  1.00  0.00           C  
HETATM    5  C4  UNL     1       2.076  -0.324   0.082  1.00  0.00           C  
HETATM    6  C5  UNL     1       1.421   0.960  -0.076  1.00  0.00           C  
HETATM    7  C6  UNL     1       0.209   1.220   0.381  1.00  0.00           C  
HETATM    8  O2  UNL     1      -0.540   0.301   1.044  1.00  0.00           O  
HETATM    9  C7  UNL     1      -1.235  -0.801   0.489  1.00  0.00           C  
HETATM   10  O3  UNL     1      -1.869  -1.464   1.484  1.00  0.00           O  
HETATM   11  C8  UNL     1      -3.193  -1.357   1.657  1.00  0.00           C  
HETATM   12  C9  UNL     1      -3.709  -2.707   2.171  1.00  0.00           C  
HETATM   13  O4  UNL     1      -3.459  -3.737   1.300  1.00  0.00           O  
HETATM   14  C10 UNL     1      -4.019  -0.964   0.477  1.00  0.00           C  
HETATM   15  O5  UNL     1      -5.299  -1.504   0.479  1.00  0.00           O  
HETATM   16  C11 UNL     1      -3.283  -1.258  -0.806  1.00  0.00           C  
HETATM   17  O6  UNL     1      -3.066  -2.593  -1.028  1.00  0.00           O  
HETATM   18  C12 UNL     1      -1.995  -0.462  -0.725  1.00  0.00           C  
HETATM   19  O7  UNL     1      -1.276  -0.807  -1.898  1.00  0.00           O  
HETATM   20  C13 UNL     1      -0.331   2.553   0.159  1.00  0.00           C  
HETATM   21  C14 UNL     1      -1.590   2.928   0.603  1.00  0.00           C  
HETATM   22  C15 UNL     1      -2.013   4.213   0.346  1.00  0.00           C  
HETATM   23  O8  UNL     1      -1.298   5.094  -0.289  1.00  0.00           O1+
HETATM   24  C16 UNL     1      -0.097   4.800  -0.735  1.00  0.00           C  
HETATM   25  C17 UNL     1       0.659   5.738  -1.408  1.00  0.00           C  
HETATM   26  C18 UNL     1       1.918   5.450  -1.881  1.00  0.00           C  
HETATM   27  O9  UNL     1       2.668   6.422  -2.564  1.00  0.00           O  
HETATM   28  C19 UNL     1       2.399   4.188  -1.658  1.00  0.00           C  
HETATM   29  C20 UNL     1       1.657   3.238  -0.987  1.00  0.00           C  
HETATM   30  C21 UNL     1       0.378   3.535  -0.509  1.00  0.00           C  
HETATM   31  O10 UNL     1       2.131   1.963  -0.753  1.00  0.00           O  
HETATM   32  C22 UNL     1       2.677  -0.973  -0.968  1.00  0.00           C  
HETATM   33  C23 UNL     1       3.294  -2.190  -0.849  1.00  0.00           C  
HETATM   34  O11 UNL     1       3.912  -2.879  -1.885  1.00  0.00           O  
HETATM   35  C24 UNL     1       3.890  -2.245  -3.171  1.00  0.00           C  
HETATM   36  C25 UNL     1       3.324  -2.819   0.399  1.00  0.00           C  
HETATM   37  O12 UNL     1       3.941  -4.055   0.563  1.00  0.00           O  
HETATM   38  H1  UNL     1       1.064  -2.156   3.712  1.00  0.00           H  
HETATM   39  H2  UNL     1       2.351  -2.849   4.731  1.00  0.00           H  
HETATM   40  H3  UNL     1       2.579  -1.180   3.993  1.00  0.00           H  
HETATM   41  H4  UNL     1       1.653  -0.509   2.211  1.00  0.00           H  
HETATM   42  H5  UNL     1      -0.415  -1.512   0.147  1.00  0.00           H  
HETATM   43  H6  UNL     1      -3.408  -0.623   2.465  1.00  0.00           H  
HETATM   44  H7  UNL     1      -4.794  -2.682   2.383  1.00  0.00           H  
HETATM   45  H8  UNL     1      -3.208  -2.981   3.139  1.00  0.00           H  
HETATM   46  H9  UNL     1      -4.226  -4.366   1.200  1.00  0.00           H  
HETATM   47  H10 UNL     1      -4.157   0.158   0.490  1.00  0.00           H  
HETATM   48  H11 UNL     1      -5.630  -1.631  -0.460  1.00  0.00           H  
HETATM   49  H12 UNL     1      -3.867  -0.836  -1.655  1.00  0.00           H  
HETATM   50  H13 UNL     1      -2.118  -2.850  -1.081  1.00  0.00           H  
HETATM   51  H14 UNL     1      -2.261   0.585  -0.857  1.00  0.00           H  
HETATM   52  H15 UNL     1      -1.865  -0.863  -2.687  1.00  0.00           H  
HETATM   53  H16 UNL     1      -2.211   2.232   1.130  1.00  0.00           H  
HETATM   54  H17 UNL     1      -3.012   4.460   0.715  1.00  0.00           H  
HETATM   55  H18 UNL     1       0.252   6.731  -1.572  1.00  0.00           H  
HETATM   56  H19 UNL     1       3.274   7.021  -2.016  1.00  0.00           H  
HETATM   57  H20 UNL     1       3.381   3.934  -2.017  1.00  0.00           H  
HETATM   58  H21 UNL     1       2.656  -0.490  -1.940  1.00  0.00           H  
HETATM   59  H22 UNL     1       2.840  -2.397  -3.536  1.00  0.00           H  
HETATM   60  H23 UNL     1       4.144  -1.185  -3.120  1.00  0.00           H  
HETATM   61  H24 UNL     1       4.547  -2.790  -3.879  1.00  0.00           H  
HETATM   62  H25 UNL     1       4.386  -4.524  -0.237  1.00  0.00           H  
CONECT    1    2   38   39   40
CONECT    2    3
CONECT    3    4    4   36
CONECT    4    5   41
CONECT    5    6   32   32
CONECT    6    7    7   31
CONECT    7    8   20
CONECT    8    9
CONECT    9   10   18   42
CONECT   10   11
CONECT   11   12   14   43
CONECT   12   13   44   45
CONECT   13   46
CONECT   14   15   16   47
CONECT   15   48
CONECT   16   17   18   49
CONECT   17   50
CONECT   18   19   51
CONECT   19   52
CONECT   20   21   21   30
CONECT   21   22   53
CONECT   22   23   23   54
CONECT   23   24
CONECT   24   25   25   30
CONECT   25   26   55
CONECT   26   27   28   28
CONECT   27   56
CONECT   28   29   57
CONECT   29   30   30   31
CONECT   32   33   58
CONECT   33   34   36   36
CONECT   34   35
CONECT   35   59   60   61
CONECT   36   37
CONECT   37   62
END

HMDB0036825
     RDKit          3D
Vitisin B
 62 66  0  0  0  0  0  0  0  0999 V2000
    2.1653   -2.2004    3.8197 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7662   -2.8290    2.7057 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7285   -2.1897    1.4653 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1036   -0.9413    1.3089 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0758   -0.3236    0.0819 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4208    0.9602   -0.0762 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2092    1.2203    0.3815 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5404    0.3008    1.0444 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2354   -0.8009    0.4890 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8694   -1.4645    1.4843 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1934   -1.3566    1.6572 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7091   -2.7071    2.1706 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4593   -3.7366    1.2996 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0195   -0.9638    0.4770 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2993   -1.5039    0.4793 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2828   -1.2580   -0.8062 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0659   -2.5932   -1.0276 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9955   -0.4615   -0.7250 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2759   -0.8070   -1.8978 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3310    2.5530    0.1591 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5898    2.9275    0.6031 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0133    4.2130    0.3461 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2979    5.0943   -0.2894 O   0  0  0  0  0  3  0  0  0  0  0  0
   -0.0967    4.7998   -0.7348 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6594    5.7382   -1.4084 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9181    5.4495   -1.8814 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6683    6.4219   -2.5642 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3993    4.1876   -1.6577 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6573    3.2380   -0.9867 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3784    3.5353   -0.5087 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1312    1.9626   -0.7529 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6773   -0.9733   -0.9679 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2942   -2.1898   -0.8494 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9117   -2.8789   -1.8849 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8903   -2.2453   -3.1712 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3237   -2.8194    0.3985 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9406   -4.0553    0.5628 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0644   -2.1565    3.7120 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3510   -2.8492    4.7306 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5787   -1.1803    3.9925 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6534   -0.5090    2.2112 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4149   -1.5121    0.1467 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4081   -0.6230    2.4649 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7936   -2.6822    2.3825 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2079   -2.9812    3.1385 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2263   -4.3661    1.2004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1572    0.1580    0.4901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6298   -1.6312   -0.4598 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8673   -0.8356   -1.6554 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1181   -2.8496   -1.0810 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2609    0.5852   -0.8572 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8647   -0.8626   -2.6874 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2110    2.2322    1.1302 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0116    4.4602    0.7155 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2516    6.7305   -1.5722 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2737    7.0210   -2.0164 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3810    3.9343   -2.0167 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6556   -0.4895   -1.9402 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8398   -2.3974   -3.5358 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1444   -1.1847   -3.1203 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5474   -2.7902   -3.8792 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3858   -4.5240   -0.2373 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 11 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
  7 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 26 28  2  0
 28 29  1  0
 29 30  2  0
 29 31  1  0
  5 32  2  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 33 36  2  0
 36 37  1  0
 36  3  1  0
 31  6  1  0
 18  9  1  0
 30 20  1  0
 30 24  1  0
  1 38  1  0
  1 39  1  0
  1 40  1  0
  4 41  1  0
  9 42  1  0
 11 43  1  0
 12 44  1  0
 12 45  1  0
 13 46  1  0
 14 47  1  0
 15 48  1  0
 16 49  1  0
 17 50  1  0
 18 51  1  0
 19 52  1  0
 21 53  1  0
 22 54  1  0
 25 55  1  0
 27 56  1  0
 28 57  1  0
 32 58  1  0
 35 59  1  0
 35 60  1  0
 35 61  1  0
 37 62  1  0
M  CHG  1  23   1
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
Vitisin b?	HMDB

Chemical Formula

C₂₅H₂₅O₁₂

Average Molecular Weight

517.4588

Monoisotopic Molecular Weight

517.134601264

IUPAC Name

11-hydroxy-7-(4-hydroxy-3,5-dimethoxyphenyl)-6-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2λ⁴,8-dioxatricyclo[7.3.1.0⁵,¹³]trideca-1,3,5(13),6,9,11-hexaen-2-ylium

Traditional Name

11-hydroxy-7-(4-hydroxy-3,5-dimethoxyphenyl)-6-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2λ⁴,8-dioxatricyclo[7.3.1.0⁵,¹³]trideca-1,3,5(13),6,9,11-hexaen-2-ylium

CAS Registry Number

Not Available

SMILES

COC1=CC(=CC(OC)=C1O)C1=C(OC2OC(CO)C(O)C(O)C2O)C2=C3C(O1)=CC(O)=CC3=[O+]C=C2

InChI Identifier

InChI=1S/C25H24O12/c1-32-15-5-10(6-16(33-2)19(15)28)23-24(37-25-22(31)21(30)20(29)17(9-26)36-25)12-3-4-34-13-7-11(27)8-14(35-23)18(12)13/h3-8,17,20-22,25-26,29-31H,9H2,1-2H3,(H-,27,28)/p+1

InChI Key

ZFFLAEFKTXRRFR-UHFFFAOYSA-O

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as flavonoid-3-o-glycosides. These are phenolic compounds containing a flavonoid moiety which is O-glycosidically linked to carbohydrate moiety at the C3-position.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Flavonoids

Sub Class

Flavonoid glycosides

Direct Parent

Flavonoid-3-O-glycosides

Alternative Parents

Substituents

Flavonoid-3-o-glycoside
3p-methoxyflavonoid-skeleton
4'-hydroxyflavonoid
7-hydroxyflavonoid
Hydroxyflavonoid
Hexose monosaccharide
Glycosyl compound
O-glycosyl compound
Benzopyran
M-dimethoxybenzene
Dimethoxybenzene
Methoxyphenol
1-benzopyran
Phenoxy compound
Anisole
Methoxybenzene
Phenol ether
Phenol
Alkyl aryl ether
1-hydroxy-2-unsubstituted benzenoid
Oxane
Monocyclic benzene moiety
Monosaccharide
Benzenoid
Heteroaromatic compound
Secondary alcohol
Oxacycle
Ether
Acetal
Organoheterocyclic compound
Polyol
Organic oxygen compound
Hydrocarbon derivative
Alcohol
Primary alcohol
Organooxygen compound
Organic cation
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0036825)
Cytoplasm (HMDB: HMDB0036825)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0036825)

Source

Exogenous

Exogenous (HMDB: HMDB0036825)

Food

Food (HMDB: HMDB0036825)

Beverage

Alcoholic beverage

Alcoholic beverages (FooDB: FOOD00854)

Endogenous

Plant

Plant (HMDB: HMDB0036825)

Process

Not Available

Role

Biological role

Nutrient (HMDB: HMDB0036825)

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	0.3 g/L	ALOGPS
logP	1.06	ALOGPS
logP	-1.1	ChemAxon
logS	-3.3	ALOGPS
pKa (Strongest Acidic)	2.91	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	11	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	180.67 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	136.15 m³·mol⁻¹	ChemAxon
Polarizability	50.12 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
DeepCCS	[M+H]+	206.823	30932474
DeepCCS	[M-H]-	204.427	30932474
DeepCCS	[M-2H]-	237.31	30932474
DeepCCS	[M+Na]+	212.735	30932474
AllCCS	[M+H]+	218.3	32859911
AllCCS	[M+H-H2O]+	216.3	32859911
AllCCS	[M+NH4]+	220.1	32859911
AllCCS	[M+Na]+	220.6	32859911
AllCCS	[M-H]-	217.1	32859911
AllCCS	[M+Na-2H]-	218.1	32859911
AllCCS	[M+HCOO]-	219.3	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Vitisin B	COC1=CC(=CC(OC)=C1O)C1=C(OC2OC(CO)C(O)C(O)C2O)C2=C3C(O1)=CC(O)=CC3=[O+]C=C2	5056.9	Standard polar	33892256
Vitisin B	COC1=CC(=CC(OC)=C1O)C1=C(OC2OC(CO)C(O)C(O)C2O)C2=C3C(O1)=CC(O)=CC3=[O+]C=C2	4307.2	Standard non polar	33892256
Vitisin B	COC1=CC(=CC(OC)=C1O)C1=C(OC2OC(CO)C(O)C(O)C2O)C2=C3C(O1)=CC(O)=CC3=[O+]C=C2	4861.0	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Vitisin B,1TMS,isomer #1	COC1=CC(C2=C(OC3OC(CO)C(O)C(O)C3O)C3=CC=[O+]C4=CC(O)=CC(=C34)O2)=CC(OC)=C1O[Si](C)(C)C	4463.1	Semi standard non polar	33892256
Vitisin B,1TMS,isomer #2	COC1=CC(C2=C(OC3OC(CO[Si](C)(C)C)C(O)C(O)C3O)C3=CC=[O+]C4=CC(O)=CC(=C34)O2)=CC(OC)=C1O	4499.8	Semi standard non polar	33892256
Vitisin B,1TMS,isomer #3	COC1=CC(C2=C(OC3OC(CO)C(O[Si](C)(C)C)C(O)C3O)C3=CC=[O+]C4=CC(O)=CC(=C34)O2)=CC(OC)=C1O	4458.8	Semi standard non polar	33892256
Vitisin B,1TMS,isomer #4	COC1=CC(C2=C(OC3OC(CO)C(O)C(O[Si](C)(C)C)C3O)C3=CC=[O+]C4=CC(O)=CC(=C34)O2)=CC(OC)=C1O	4458.2	Semi standard non polar	33892256
Vitisin B,1TMS,isomer #5	COC1=CC(C2=C(OC3OC(CO)C(O)C(O)C3O[Si](C)(C)C)C3=CC=[O+]C4=CC(O)=CC(=C34)O2)=CC(OC)=C1O	4465.5	Semi standard non polar	33892256
Vitisin B,1TMS,isomer #6	COC1=CC(C2=C(OC3OC(CO)C(O)C(O)C3O)C3=CC=[O+]C4=CC(O[Si](C)(C)C)=CC(=C34)O2)=CC(OC)=C1O	4537.6	Semi standard non polar	33892256
Vitisin B,2TMS,isomer #1	COC1=CC(C2=C(OC3OC(CO[Si](C)(C)C)C(O)C(O)C3O)C3=CC=[O+]C4=CC(O)=CC(=C34)O2)=CC(OC)=C1O[Si](C)(C)C	4297.4	Semi standard non polar	33892256
Vitisin B,2TMS,isomer #10	COC1=CC(C2=C(OC3OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O)C3=CC=[O+]C4=CC(O)=CC(=C34)O2)=CC(OC)=C1O	4280.6	Semi standard non polar	33892256
Vitisin B,2TMS,isomer #11	COC1=CC(C2=C(OC3OC(CO)C(O[Si](C)(C)C)C(O)C3O[Si](C)(C)C)C3=CC=[O+]C4=CC(O)=CC(=C34)O2)=CC(OC)=C1O	4288.7	Semi standard non polar	33892256
Vitisin B,2TMS,isomer #12	COC1=CC(C2=C(OC3OC(CO)C(O[Si](C)(C)C)C(O)C3O)C3=CC=[O+]C4=CC(O[Si](C)(C)C)=CC(=C34)O2)=CC(OC)=C1O	4317.1	Semi standard non polar	33892256
Vitisin B,2TMS,isomer #13	COC1=CC(C2=C(OC3OC(CO)C(O)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C3=CC=[O+]C4=CC(O)=CC(=C34)O2)=CC(OC)=C1O	4288.8	Semi standard non polar	33892256
Vitisin B,2TMS,isomer #14	COC1=CC(C2=C(OC3OC(CO)C(O)C(O[Si](C)(C)C)C3O)C3=CC=[O+]C4=CC(O[Si](C)(C)C)=CC(=C34)O2)=CC(OC)=C1O	4323.0	Semi standard non polar	33892256
Vitisin B,2TMS,isomer #15	COC1=CC(C2=C(OC3OC(CO)C(O)C(O)C3O[Si](C)(C)C)C3=CC=[O+]C4=CC(O[Si](C)(C)C)=CC(=C34)O2)=CC(OC)=C1O	4314.0	Semi standard non polar	33892256
Vitisin B,2TMS,isomer #2	COC1=CC(C2=C(OC3OC(CO)C(O[Si](C)(C)C)C(O)C3O)C3=CC=[O+]C4=CC(O)=CC(=C34)O2)=CC(OC)=C1O[Si](C)(C)C	4289.6	Semi standard non polar	33892256
Vitisin B,2TMS,isomer #3	COC1=CC(C2=C(OC3OC(CO)C(O)C(O[Si](C)(C)C)C3O)C3=CC=[O+]C4=CC(O)=CC(=C34)O2)=CC(OC)=C1O[Si](C)(C)C	4274.9	Semi standard non polar	33892256
Vitisin B,2TMS,isomer #4	COC1=CC(C2=C(OC3OC(CO)C(O)C(O)C3O[Si](C)(C)C)C3=CC=[O+]C4=CC(O)=CC(=C34)O2)=CC(OC)=C1O[Si](C)(C)C	4306.4	Semi standard non polar	33892256
Vitisin B,2TMS,isomer #5	COC1=CC(C2=C(OC3OC(CO)C(O)C(O)C3O)C3=CC=[O+]C4=CC(O[Si](C)(C)C)=CC(=C34)O2)=CC(OC)=C1O[Si](C)(C)C	4314.2	Semi standard non polar	33892256
Vitisin B,2TMS,isomer #6	COC1=CC(C2=C(OC3OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C3O)C3=CC=[O+]C4=CC(O)=CC(=C34)O2)=CC(OC)=C1O	4304.3	Semi standard non polar	33892256
Vitisin B,2TMS,isomer #7	COC1=CC(C2=C(OC3OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C3O)C3=CC=[O+]C4=CC(O)=CC(=C34)O2)=CC(OC)=C1O	4297.8	Semi standard non polar	33892256
Vitisin B,2TMS,isomer #8	COC1=CC(C2=C(OC3OC(CO[Si](C)(C)C)C(O)C(O)C3O[Si](C)(C)C)C3=CC=[O+]C4=CC(O)=CC(=C34)O2)=CC(OC)=C1O	4320.0	Semi standard non polar	33892256
Vitisin B,2TMS,isomer #9	COC1=CC(C2=C(OC3OC(CO[Si](C)(C)C)C(O)C(O)C3O)C3=CC=[O+]C4=CC(O[Si](C)(C)C)=CC(=C34)O2)=CC(OC)=C1O	4328.1	Semi standard non polar	33892256
Vitisin B,3TMS,isomer #1	COC1=CC(C2=C(OC3OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C3O)C3=CC=[O+]C4=CC(O)=CC(=C34)O2)=CC(OC)=C1O[Si](C)(C)C	4199.0	Semi standard non polar	33892256
Vitisin B,3TMS,isomer #10	COC1=CC(C2=C(OC3OC(CO)C(O)C(O)C3O[Si](C)(C)C)C3=CC=[O+]C4=CC(O[Si](C)(C)C)=CC(=C34)O2)=CC(OC)=C1O[Si](C)(C)C	4203.8	Semi standard non polar	33892256
Vitisin B,3TMS,isomer #11	COC1=CC(C2=C(OC3OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O)C3=CC=[O+]C4=CC(O)=CC(=C34)O2)=CC(OC)=C1O	4210.9	Semi standard non polar	33892256
Vitisin B,3TMS,isomer #12	COC1=CC(C2=C(OC3OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C3O[Si](C)(C)C)C3=CC=[O+]C4=CC(O)=CC(=C34)O2)=CC(OC)=C1O	4254.2	Semi standard non polar	33892256
Vitisin B,3TMS,isomer #13	COC1=CC(C2=C(OC3OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C3O)C3=CC=[O+]C4=CC(O[Si](C)(C)C)=CC(=C34)O2)=CC(OC)=C1O	4214.5	Semi standard non polar	33892256
Vitisin B,3TMS,isomer #14	COC1=CC(C2=C(OC3OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C3=CC=[O+]C4=CC(O)=CC(=C34)O2)=CC(OC)=C1O	4211.9	Semi standard non polar	33892256
Vitisin B,3TMS,isomer #15	COC1=CC(C2=C(OC3OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C3O)C3=CC=[O+]C4=CC(O[Si](C)(C)C)=CC(=C34)O2)=CC(OC)=C1O	4230.2	Semi standard non polar	33892256
Vitisin B,3TMS,isomer #16	COC1=CC(C2=C(OC3OC(CO[Si](C)(C)C)C(O)C(O)C3O[Si](C)(C)C)C3=CC=[O+]C4=CC(O[Si](C)(C)C)=CC(=C34)O2)=CC(OC)=C1O	4214.8	Semi standard non polar	33892256
Vitisin B,3TMS,isomer #17	COC1=CC(C2=C(OC3OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C3=CC=[O+]C4=CC(O)=CC(=C34)O2)=CC(OC)=C1O	4211.0	Semi standard non polar	33892256
Vitisin B,3TMS,isomer #18	COC1=CC(C2=C(OC3OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O)C3=CC=[O+]C4=CC(O[Si](C)(C)C)=CC(=C34)O2)=CC(OC)=C1O	4201.6	Semi standard non polar	33892256
Vitisin B,3TMS,isomer #19	COC1=CC(C2=C(OC3OC(CO)C(O[Si](C)(C)C)C(O)C3O[Si](C)(C)C)C3=CC=[O+]C4=CC(O[Si](C)(C)C)=CC(=C34)O2)=CC(OC)=C1O	4213.0	Semi standard non polar	33892256
Vitisin B,3TMS,isomer #2	COC1=CC(C2=C(OC3OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C3O)C3=CC=[O+]C4=CC(O)=CC(=C34)O2)=CC(OC)=C1O[Si](C)(C)C	4173.5	Semi standard non polar	33892256
Vitisin B,3TMS,isomer #20	COC1=CC(C2=C(OC3OC(CO)C(O)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C3=CC=[O+]C4=CC(O[Si](C)(C)C)=CC(=C34)O2)=CC(OC)=C1O	4212.5	Semi standard non polar	33892256
Vitisin B,3TMS,isomer #3	COC1=CC(C2=C(OC3OC(CO[Si](C)(C)C)C(O)C(O)C3O[Si](C)(C)C)C3=CC=[O+]C4=CC(O)=CC(=C34)O2)=CC(OC)=C1O[Si](C)(C)C	4213.0	Semi standard non polar	33892256
Vitisin B,3TMS,isomer #4	COC1=CC(C2=C(OC3OC(CO[Si](C)(C)C)C(O)C(O)C3O)C3=CC=[O+]C4=CC(O[Si](C)(C)C)=CC(=C34)O2)=CC(OC)=C1O[Si](C)(C)C	4180.1	Semi standard non polar	33892256
Vitisin B,3TMS,isomer #5	COC1=CC(C2=C(OC3OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O)C3=CC=[O+]C4=CC(O)=CC(=C34)O2)=CC(OC)=C1O[Si](C)(C)C	4187.0	Semi standard non polar	33892256
Vitisin B,3TMS,isomer #6	COC1=CC(C2=C(OC3OC(CO)C(O[Si](C)(C)C)C(O)C3O[Si](C)(C)C)C3=CC=[O+]C4=CC(O)=CC(=C34)O2)=CC(OC)=C1O[Si](C)(C)C	4200.2	Semi standard non polar	33892256
Vitisin B,3TMS,isomer #7	COC1=CC(C2=C(OC3OC(CO)C(O[Si](C)(C)C)C(O)C3O)C3=CC=[O+]C4=CC(O[Si](C)(C)C)=CC(=C34)O2)=CC(OC)=C1O[Si](C)(C)C	4196.2	Semi standard non polar	33892256
Vitisin B,3TMS,isomer #8	COC1=CC(C2=C(OC3OC(CO)C(O)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C3=CC=[O+]C4=CC(O)=CC(=C34)O2)=CC(OC)=C1O[Si](C)(C)C	4197.8	Semi standard non polar	33892256
Vitisin B,3TMS,isomer #9	COC1=CC(C2=C(OC3OC(CO)C(O)C(O[Si](C)(C)C)C3O)C3=CC=[O+]C4=CC(O[Si](C)(C)C)=CC(=C34)O2)=CC(OC)=C1O[Si](C)(C)C	4197.5	Semi standard non polar	33892256
Vitisin B,4TMS,isomer #1	COC1=CC(C2=C(OC3OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O)C3=CC=[O+]C4=CC(O)=CC(=C34)O2)=CC(OC)=C1O[Si](C)(C)C	4143.7	Semi standard non polar	33892256
Vitisin B,4TMS,isomer #10	COC1=CC(C2=C(OC3OC(CO)C(O)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C3=CC=[O+]C4=CC(O[Si](C)(C)C)=CC(=C34)O2)=CC(OC)=C1O[Si](C)(C)C	4145.5	Semi standard non polar	33892256
Vitisin B,4TMS,isomer #11	COC1=CC(C2=C(OC3OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C3=CC=[O+]C4=CC(O)=CC(=C34)O2)=CC(OC)=C1O	4194.0	Semi standard non polar	33892256
Vitisin B,4TMS,isomer #12	COC1=CC(C2=C(OC3OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O)C3=CC=[O+]C4=CC(O[Si](C)(C)C)=CC(=C34)O2)=CC(OC)=C1O	4159.7	Semi standard non polar	33892256
Vitisin B,4TMS,isomer #13	COC1=CC(C2=C(OC3OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C3O[Si](C)(C)C)C3=CC=[O+]C4=CC(O[Si](C)(C)C)=CC(=C34)O2)=CC(OC)=C1O	4192.0	Semi standard non polar	33892256
Vitisin B,4TMS,isomer #14	COC1=CC(C2=C(OC3OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C3=CC=[O+]C4=CC(O[Si](C)(C)C)=CC(=C34)O2)=CC(OC)=C1O	4156.1	Semi standard non polar	33892256
Vitisin B,4TMS,isomer #15	COC1=CC(C2=C(OC3OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C3=CC=[O+]C4=CC(O[Si](C)(C)C)=CC(=C34)O2)=CC(OC)=C1O	4142.0	Semi standard non polar	33892256
Vitisin B,4TMS,isomer #2	COC1=CC(C2=C(OC3OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C3O[Si](C)(C)C)C3=CC=[O+]C4=CC(O)=CC(=C34)O2)=CC(OC)=C1O[Si](C)(C)C	4196.2	Semi standard non polar	33892256
Vitisin B,4TMS,isomer #3	COC1=CC(C2=C(OC3OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C3O)C3=CC=[O+]C4=CC(O[Si](C)(C)C)=CC(=C34)O2)=CC(OC)=C1O[Si](C)(C)C	4131.3	Semi standard non polar	33892256
Vitisin B,4TMS,isomer #4	COC1=CC(C2=C(OC3OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C3=CC=[O+]C4=CC(O)=CC(=C34)O2)=CC(OC)=C1O[Si](C)(C)C	4151.0	Semi standard non polar	33892256
Vitisin B,4TMS,isomer #5	COC1=CC(C2=C(OC3OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C3O)C3=CC=[O+]C4=CC(O[Si](C)(C)C)=CC(=C34)O2)=CC(OC)=C1O[Si](C)(C)C	4153.3	Semi standard non polar	33892256
Vitisin B,4TMS,isomer #6	COC1=CC(C2=C(OC3OC(CO[Si](C)(C)C)C(O)C(O)C3O[Si](C)(C)C)C3=CC=[O+]C4=CC(O[Si](C)(C)C)=CC(=C34)O2)=CC(OC)=C1O[Si](C)(C)C	4139.4	Semi standard non polar	33892256
Vitisin B,4TMS,isomer #7	COC1=CC(C2=C(OC3OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C3=CC=[O+]C4=CC(O)=CC(=C34)O2)=CC(OC)=C1O[Si](C)(C)C	4156.0	Semi standard non polar	33892256
Vitisin B,4TMS,isomer #8	COC1=CC(C2=C(OC3OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O)C3=CC=[O+]C4=CC(O[Si](C)(C)C)=CC(=C34)O2)=CC(OC)=C1O[Si](C)(C)C	4137.5	Semi standard non polar	33892256
Vitisin B,4TMS,isomer #9	COC1=CC(C2=C(OC3OC(CO)C(O[Si](C)(C)C)C(O)C3O[Si](C)(C)C)C3=CC=[O+]C4=CC(O[Si](C)(C)C)=CC(=C34)O2)=CC(OC)=C1O[Si](C)(C)C	4152.8	Semi standard non polar	33892256
Vitisin B,5TMS,isomer #1	COC1=CC(C2=C(OC3OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C3=CC=[O+]C4=CC(O)=CC(=C34)O2)=CC(OC)=C1O[Si](C)(C)C	4150.4	Semi standard non polar	33892256
Vitisin B,5TMS,isomer #2	COC1=CC(C2=C(OC3OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O)C3=CC=[O+]C4=CC(O[Si](C)(C)C)=CC(=C34)O2)=CC(OC)=C1O[Si](C)(C)C	4125.0	Semi standard non polar	33892256
Vitisin B,5TMS,isomer #3	COC1=CC(C2=C(OC3OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C3O[Si](C)(C)C)C3=CC=[O+]C4=CC(O[Si](C)(C)C)=CC(=C34)O2)=CC(OC)=C1O[Si](C)(C)C	4159.7	Semi standard non polar	33892256
Vitisin B,5TMS,isomer #4	COC1=CC(C2=C(OC3OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C3=CC=[O+]C4=CC(O[Si](C)(C)C)=CC(=C34)O2)=CC(OC)=C1O[Si](C)(C)C	4126.3	Semi standard non polar	33892256
Vitisin B,5TMS,isomer #5	COC1=CC(C2=C(OC3OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C3=CC=[O+]C4=CC(O[Si](C)(C)C)=CC(=C34)O2)=CC(OC)=C1O[Si](C)(C)C	4117.5	Semi standard non polar	33892256
Vitisin B,5TMS,isomer #6	COC1=CC(C2=C(OC3OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C3=CC=[O+]C4=CC(O[Si](C)(C)C)=CC(=C34)O2)=CC(OC)=C1O	4162.5	Semi standard non polar	33892256
Vitisin B,1TBDMS,isomer #1	COC1=CC(C2=C(OC3OC(CO)C(O)C(O)C3O)C3=CC=[O+]C4=CC(O)=CC(=C34)O2)=CC(OC)=C1O[Si](C)(C)C(C)(C)C	4727.5	Semi standard non polar	33892256
Vitisin B,1TBDMS,isomer #2	COC1=CC(C2=C(OC3OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C3O)C3=CC=[O+]C4=CC(O)=CC(=C34)O2)=CC(OC)=C1O	4744.4	Semi standard non polar	33892256
Vitisin B,1TBDMS,isomer #3	COC1=CC(C2=C(OC3OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C3O)C3=CC=[O+]C4=CC(O)=CC(=C34)O2)=CC(OC)=C1O	4730.0	Semi standard non polar	33892256
Vitisin B,1TBDMS,isomer #4	COC1=CC(C2=C(OC3OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C3O)C3=CC=[O+]C4=CC(O)=CC(=C34)O2)=CC(OC)=C1O	4730.8	Semi standard non polar	33892256
Vitisin B,1TBDMS,isomer #5	COC1=CC(C2=C(OC3OC(CO)C(O)C(O)C3O[Si](C)(C)C(C)(C)C)C3=CC=[O+]C4=CC(O)=CC(=C34)O2)=CC(OC)=C1O	4729.4	Semi standard non polar	33892256
Vitisin B,1TBDMS,isomer #6	COC1=CC(C2=C(OC3OC(CO)C(O)C(O)C3O)C3=CC=[O+]C4=CC(O[Si](C)(C)C(C)(C)C)=CC(=C34)O2)=CC(OC)=C1O	4768.2	Semi standard non polar	33892256
Vitisin B,2TBDMS,isomer #1	COC1=CC(C2=C(OC3OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C3O)C3=CC=[O+]C4=CC(O)=CC(=C34)O2)=CC(OC)=C1O[Si](C)(C)C(C)(C)C	4766.5	Semi standard non polar	33892256
Vitisin B,2TBDMS,isomer #10	COC1=CC(C2=C(OC3OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C3O)C3=CC=[O+]C4=CC(O)=CC(=C34)O2)=CC(OC)=C1O	4796.7	Semi standard non polar	33892256
Vitisin B,2TBDMS,isomer #11	COC1=CC(C2=C(OC3OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C3O[Si](C)(C)C(C)(C)C)C3=CC=[O+]C4=CC(O)=CC(=C34)O2)=CC(OC)=C1O	4798.8	Semi standard non polar	33892256
Vitisin B,2TBDMS,isomer #12	COC1=CC(C2=C(OC3OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C3O)C3=CC=[O+]C4=CC(O[Si](C)(C)C(C)(C)C)=CC(=C34)O2)=CC(OC)=C1O	4846.4	Semi standard non polar	33892256
Vitisin B,2TBDMS,isomer #13	COC1=CC(C2=C(OC3OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C3O[Si](C)(C)C(C)(C)C)C3=CC=[O+]C4=CC(O)=CC(=C34)O2)=CC(OC)=C1O	4816.7	Semi standard non polar	33892256
Vitisin B,2TBDMS,isomer #14	COC1=CC(C2=C(OC3OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C3O)C3=CC=[O+]C4=CC(O[Si](C)(C)C(C)(C)C)=CC(=C34)O2)=CC(OC)=C1O	4854.6	Semi standard non polar	33892256
Vitisin B,2TBDMS,isomer #15	COC1=CC(C2=C(OC3OC(CO)C(O)C(O)C3O[Si](C)(C)C(C)(C)C)C3=CC=[O+]C4=CC(O[Si](C)(C)C(C)(C)C)=CC(=C34)O2)=CC(OC)=C1O	4834.0	Semi standard non polar	33892256
Vitisin B,2TBDMS,isomer #2	COC1=CC(C2=C(OC3OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C3O)C3=CC=[O+]C4=CC(O)=CC(=C34)O2)=CC(OC)=C1O[Si](C)(C)C(C)(C)C	4776.8	Semi standard non polar	33892256
Vitisin B,2TBDMS,isomer #3	COC1=CC(C2=C(OC3OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C3O)C3=CC=[O+]C4=CC(O)=CC(=C34)O2)=CC(OC)=C1O[Si](C)(C)C(C)(C)C	4769.7	Semi standard non polar	33892256
Vitisin B,2TBDMS,isomer #4	COC1=CC(C2=C(OC3OC(CO)C(O)C(O)C3O[Si](C)(C)C(C)(C)C)C3=CC=[O+]C4=CC(O)=CC(=C34)O2)=CC(OC)=C1O[Si](C)(C)C(C)(C)C	4780.7	Semi standard non polar	33892256
Vitisin B,2TBDMS,isomer #5	COC1=CC(C2=C(OC3OC(CO)C(O)C(O)C3O)C3=CC=[O+]C4=CC(O[Si](C)(C)C(C)(C)C)=CC(=C34)O2)=CC(OC)=C1O[Si](C)(C)C(C)(C)C	4826.8	Semi standard non polar	33892256
Vitisin B,2TBDMS,isomer #6	COC1=CC(C2=C(OC3OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C3O)C3=CC=[O+]C4=CC(O)=CC(=C34)O2)=CC(OC)=C1O	4792.6	Semi standard non polar	33892256
Vitisin B,2TBDMS,isomer #7	COC1=CC(C2=C(OC3OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C3O)C3=CC=[O+]C4=CC(O)=CC(=C34)O2)=CC(OC)=C1O	4805.3	Semi standard non polar	33892256
Vitisin B,2TBDMS,isomer #8	COC1=CC(C2=C(OC3OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C3O[Si](C)(C)C(C)(C)C)C3=CC=[O+]C4=CC(O)=CC(=C34)O2)=CC(OC)=C1O	4806.6	Semi standard non polar	33892256
Vitisin B,2TBDMS,isomer #9	COC1=CC(C2=C(OC3OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C3O)C3=CC=[O+]C4=CC(O[Si](C)(C)C(C)(C)C)=CC(=C34)O2)=CC(OC)=C1O	4826.8	Semi standard non polar	33892256
Vitisin B,3TBDMS,isomer #1	COC1=CC(C2=C(OC3OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C3O)C3=CC=[O+]C4=CC(O)=CC(=C34)O2)=CC(OC)=C1O[Si](C)(C)C(C)(C)C	4829.7	Semi standard non polar	33892256
Vitisin B,3TBDMS,isomer #10	COC1=CC(C2=C(OC3OC(CO)C(O)C(O)C3O[Si](C)(C)C(C)(C)C)C3=CC=[O+]C4=CC(O[Si](C)(C)C(C)(C)C)=CC(=C34)O2)=CC(OC)=C1O[Si](C)(C)C(C)(C)C	4888.5	Semi standard non polar	33892256
Vitisin B,3TBDMS,isomer #11	COC1=CC(C2=C(OC3OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C3O)C3=CC=[O+]C4=CC(O)=CC(=C34)O2)=CC(OC)=C1O	4911.3	Semi standard non polar	33892256
Vitisin B,3TBDMS,isomer #12	COC1=CC(C2=C(OC3OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C3O[Si](C)(C)C(C)(C)C)C3=CC=[O+]C4=CC(O)=CC(=C34)O2)=CC(OC)=C1O	4929.8	Semi standard non polar	33892256
Vitisin B,3TBDMS,isomer #13	COC1=CC(C2=C(OC3OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C3O)C3=CC=[O+]C4=CC(O[Si](C)(C)C(C)(C)C)=CC(=C34)O2)=CC(OC)=C1O	4922.7	Semi standard non polar	33892256
Vitisin B,3TBDMS,isomer #14	COC1=CC(C2=C(OC3OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C3O[Si](C)(C)C(C)(C)C)C3=CC=[O+]C4=CC(O)=CC(=C34)O2)=CC(OC)=C1O	4890.7	Semi standard non polar	33892256
Vitisin B,3TBDMS,isomer #15	COC1=CC(C2=C(OC3OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C3O)C3=CC=[O+]C4=CC(O[Si](C)(C)C(C)(C)C)=CC(=C34)O2)=CC(OC)=C1O	4963.2	Semi standard non polar	33892256
Vitisin B,3TBDMS,isomer #16	COC1=CC(C2=C(OC3OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C3O[Si](C)(C)C(C)(C)C)C3=CC=[O+]C4=CC(O[Si](C)(C)C(C)(C)C)=CC(=C34)O2)=CC(OC)=C1O	4916.5	Semi standard non polar	33892256
Vitisin B,3TBDMS,isomer #17	COC1=CC(C2=C(OC3OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C3O[Si](C)(C)C(C)(C)C)C3=CC=[O+]C4=CC(O)=CC(=C34)O2)=CC(OC)=C1O	4864.1	Semi standard non polar	33892256
Vitisin B,3TBDMS,isomer #18	COC1=CC(C2=C(OC3OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C3O)C3=CC=[O+]C4=CC(O[Si](C)(C)C(C)(C)C)=CC(=C34)O2)=CC(OC)=C1O	4915.3	Semi standard non polar	33892256
Vitisin B,3TBDMS,isomer #19	COC1=CC(C2=C(OC3OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C3O[Si](C)(C)C(C)(C)C)C3=CC=[O+]C4=CC(O[Si](C)(C)C(C)(C)C)=CC(=C34)O2)=CC(OC)=C1O	4921.9	Semi standard non polar	33892256
Vitisin B,3TBDMS,isomer #2	COC1=CC(C2=C(OC3OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C3O)C3=CC=[O+]C4=CC(O)=CC(=C34)O2)=CC(OC)=C1O[Si](C)(C)C(C)(C)C	4861.9	Semi standard non polar	33892256
Vitisin B,3TBDMS,isomer #20	COC1=CC(C2=C(OC3OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C3O[Si](C)(C)C(C)(C)C)C3=CC=[O+]C4=CC(O[Si](C)(C)C(C)(C)C)=CC(=C34)O2)=CC(OC)=C1O	4933.6	Semi standard non polar	33892256
Vitisin B,3TBDMS,isomer #3	COC1=CC(C2=C(OC3OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C3O[Si](C)(C)C(C)(C)C)C3=CC=[O+]C4=CC(O)=CC(=C34)O2)=CC(OC)=C1O[Si](C)(C)C(C)(C)C	4834.9	Semi standard non polar	33892256
Vitisin B,3TBDMS,isomer #4	COC1=CC(C2=C(OC3OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C3O)C3=CC=[O+]C4=CC(O[Si](C)(C)C(C)(C)C)=CC(=C34)O2)=CC(OC)=C1O[Si](C)(C)C(C)(C)C	4888.6	Semi standard non polar	33892256
Vitisin B,3TBDMS,isomer #5	COC1=CC(C2=C(OC3OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C3O)C3=CC=[O+]C4=CC(O)=CC(=C34)O2)=CC(OC)=C1O[Si](C)(C)C(C)(C)C	4819.4	Semi standard non polar	33892256
Vitisin B,3TBDMS,isomer #6	COC1=CC(C2=C(OC3OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C3O[Si](C)(C)C(C)(C)C)C3=CC=[O+]C4=CC(O)=CC(=C34)O2)=CC(OC)=C1O[Si](C)(C)C(C)(C)C	4819.6	Semi standard non polar	33892256
Vitisin B,3TBDMS,isomer #7	COC1=CC(C2=C(OC3OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C3O)C3=CC=[O+]C4=CC(O[Si](C)(C)C(C)(C)C)=CC(=C34)O2)=CC(OC)=C1O[Si](C)(C)C(C)(C)C	4908.6	Semi standard non polar	33892256
Vitisin B,3TBDMS,isomer #8	COC1=CC(C2=C(OC3OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C3O[Si](C)(C)C(C)(C)C)C3=CC=[O+]C4=CC(O)=CC(=C34)O2)=CC(OC)=C1O[Si](C)(C)C(C)(C)C	4828.7	Semi standard non polar	33892256
Vitisin B,3TBDMS,isomer #9	COC1=CC(C2=C(OC3OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C3O)C3=CC=[O+]C4=CC(O[Si](C)(C)C(C)(C)C)=CC(=C34)O2)=CC(OC)=C1O[Si](C)(C)C(C)(C)C	4927.1	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Vitisin B GC-MS (Non-derivatized) - 70eV, Positive	splash10-0abj-9200700000-1b2cde75dd952621455b	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Vitisin B GC-MS (2 TMS) - 70eV, Positive	splash10-052e-8300029000-439d13806b252c8fa99b	2017-10-06	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 - Vitisin B 10V, Positive-QTOF	splash10-014i-0100090000-c3d5c13dea3ad42627b5	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Vitisin B 20V, Positive-QTOF	splash10-014j-1400390000-5d29e36ff22622417a1f	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Vitisin B 40V, Positive-QTOF	splash10-0002-9801000000-6fb3e6d527a2f8a6ef6d	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Vitisin B 10V, Negative-QTOF	splash10-014i-2300090000-5735350621fbe6eaf856	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Vitisin B 20V, Negative-QTOF	splash10-014i-5700090000-13672f6fb71647e8b296	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Vitisin B 40V, Negative-QTOF	splash10-0596-9301000000-d51da4ff37764ef6d5e8	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Vitisin B 10V, Positive-QTOF	splash10-0a4i-0009320000-bcfa042e97a691eaac52	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Vitisin B 20V, Positive-QTOF	splash10-0a4i-0009100000-ff2c1a2bba9c9a0ad507	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Vitisin B 40V, Positive-QTOF	splash10-054t-5409100000-c81bd7fda5666ce35e47	2021-09-22	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-25	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

FDB015773

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Vitisin B

METLIN ID

Not Available

PubChem Compound

Not Available

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 Vitisin B (HMDB0036825)

MOL for HMDB0036825 (Vitisin B)

3D MOL for HMDB0036825 (Vitisin B)

3D SDF for HMDB0036825 (Vitisin B)

3D-SDF for HMDB0036825 (Vitisin B)

PDB for HMDB0036825 (Vitisin B)

3D PDB for HMDB0036825 (Vitisin B)

SMILES for HMDB0036825 (Vitisin B)

INCHI for HMDB0036825 (Vitisin B)

Structure for HMDB0036825 (Vitisin B)

3D Structure for HMDB0036825 (Vitisin B)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra