Jump To Section:

Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References XML

Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 00:45:40 UTC

Update Date

2022-03-07 02:56:10 UTC

HMDB ID

HMDB0039341

Secondary Accession Numbers

HMDB39341

Metabolite Identification

Common Name

Resveratrol 4'-(2-galloylglucoside)

Description

Resveratrol 4'-(2-galloylglucoside) belongs to the class of organic compounds known as depsides and depsidones. These are polycyclic compounds that is either a polyphenolic compound composed of two or more monocyclic aromatic units linked by an ester bond (depside), or a compound containing the depsidone structure (depsidone). Resveratrol 4'-(2-galloylglucoside) has been detected, but not quantified in, green vegetables. This could make resveratrol 4'-(2-galloylglucoside) a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Resveratrol 4'-(2-galloylglucoside).

Structure

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


  Mrv0541 05061311012D          

 39 42  0  0  0  0            999 V2000
   -0.7145    1.2375    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
    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
    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
   -2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    2.0625    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    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
   -2.1434    6.1875    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
   -2.8579    2.4750    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
   -3.5724    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9500    0.0000 C   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
   -4.2868    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    5.7750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    8.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    7.0125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    4.9500    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
    0.7145    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  5  3  1  0  0  0  0
  6  4  2  0  0  0  0
 13  1  1  0  0  0  0
 13  3  2  0  0  0  0
 13  4  1  0  0  0  0
 14  2  1  0  0  0  0
 14  7  2  0  0  0  0
 14  8  1  0  0  0  0
 15  9  2  0  0  0  0
 15 10  1  0  0  0  0
 16  7  1  0  0  0  0
 16 11  2  0  0  0  0
 17  8  2  0  0  0  0
 17 11  1  0  0  0  0
 18  5  2  0  0  0  0
 18  6  1  0  0  0  0
 19  9  1  0  0  0  0
 20 10  2  0  0  0  0
 21 12  1  0  0  0  0
 22 19  2  0  0  0  0
 22 20  1  0  0  0  0
 23 21  1  0  0  0  0
 24 23  1  0  0  0  0
 25 24  1  0  0  0  0
 26 15  1  0  0  0  0
 27 25  1  0  0  0  0
 28 12  1  0  0  0  0
 29 16  1  0  0  0  0
 30 17  1  0  0  0  0
 31 19  1  0  0  0  0
 32 20  1  0  0  0  0
 33 22  1  0  0  0  0
 34 23  1  0  0  0  0
 35 24  1  0  0  0  0
 36 26  2  0  0  0  0
 37 18  1  0  0  0  0
 37 27  1  0  0  0  0
 38 21  1  0  0  0  0
 38 27  1  0  0  0  0
 39 25  1  0  0  0  0
 39 26  1  0  0  0  0
M  END

HMDB0039341
     RDKit          3D
Resveratrol 4'-(2-galloylglucoside)
 65 68  0  0  0  0  0  0  0  0999 V2000
    4.1467    0.5829   -1.1267 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5971    0.3034   -0.0190 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6036    1.1685    0.3995 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2194    2.2995   -0.3571 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7867    2.0965   -0.7987 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7044    1.0685   -1.7190 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0947   -0.0509   -1.6004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9513   -0.3210   -0.5620 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7299   -1.4817   -0.5160 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7013   -2.4317   -1.4976 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4804   -3.6074   -1.6567 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6931   -3.8308   -1.3037 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5986   -2.9180   -0.6705 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6329   -1.5751   -0.8678 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4715   -0.7334   -0.1592 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4583    0.6524   -0.4089 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3041   -1.2851    0.7808 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3242   -2.6385    1.0314 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1895   -3.1798    2.0003 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4740   -3.4289    0.3036 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8140   -2.1323   -2.5502 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0514   -1.0227   -2.6196 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2591    3.3022   -1.3049 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0328    4.0825   -0.1516 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8362    5.2866   -0.4888 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0149    6.0074    0.6966 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3495    4.5692    0.3412 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7129    5.6858   -0.4468 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4359    3.5689    0.4030 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6218    4.1843   -0.0490 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9957   -0.8626    0.7610 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3721   -1.1276    1.9599 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8078   -2.2620    2.6544 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1720   -2.5135    3.8560 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8072   -3.0559    2.1480 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2442   -4.1763    2.8241 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4253   -2.7722    0.9352 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4373   -3.6078    0.4601 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9975   -1.6617    0.2569 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8485    2.3103   -1.2727 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2036    1.8647    0.1027 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0207    0.3945    0.2424 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3251   -1.6159    0.3677 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9759   -4.5060   -2.1653 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1322   -4.8761   -1.5090 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0265   -1.1074   -1.6541 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0447    1.2852    0.0790 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9758   -0.6419    1.3528 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8818   -3.2757    2.9794 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5030   -4.4967    0.5145 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7536   -2.8669   -3.3620 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6166   -0.8363   -3.4501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4989    3.4413    0.5799 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3490    5.9208   -1.2581 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8414    4.9535   -0.8313 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0279    6.9811    0.5462 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1686    5.0191    1.3634 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4951    6.1059    0.0284 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6444    3.3075    1.4832 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3140    3.5259   -0.2805 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5828   -0.5086    2.3688 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3575   -3.2675    4.4658 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8257   -4.4167    3.7007 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9151   -3.4544   -0.4037 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4760   -1.4213   -0.7056 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  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 15 17  2  0
 17 18  1  0
 18 19  1  0
 18 20  2  0
 10 21  1  0
 21 22  2  0
  5 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 24 27  1  0
 27 28  1  0
 27 29  1  0
 29 30  1  0
  2 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  1  0
 33 35  2  0
 35 36  1  0
 35 37  1  0
 37 38  1  0
 37 39  2  0
 29  4  1  0
 39 31  1  0
 22  7  1  0
 20 13  1  0
  4 40  1  0
  5 41  1  0
  8 42  1  0
  9 43  1  0
 11 44  1  0
 12 45  1  0
 14 46  1  0
 16 47  1  0
 17 48  1  0
 19 49  1  0
 20 50  1  0
 21 51  1  0
 22 52  1  0
 24 53  1  0
 25 54  1  0
 25 55  1  0
 26 56  1  0
 27 57  1  0
 28 58  1  0
 29 59  1  0
 30 60  1  0
 32 61  1  0
 34 62  1  0
 36 63  1  0
 38 64  1  0
 39 65  1  0
M  END


  Mrv0541 05061311012D          

 39 42  0  0  0  0            999 V2000
   -0.7145    1.2375    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
    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
    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
   -2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    2.0625    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    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
   -2.1434    6.1875    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
   -2.8579    2.4750    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
   -3.5724    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9500    0.0000 C   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
   -4.2868    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    5.7750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    8.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    7.0125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    4.9500    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
    0.7145    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  5  3  1  0  0  0  0
  6  4  2  0  0  0  0
 13  1  1  0  0  0  0
 13  3  2  0  0  0  0
 13  4  1  0  0  0  0
 14  2  1  0  0  0  0
 14  7  2  0  0  0  0
 14  8  1  0  0  0  0
 15  9  2  0  0  0  0
 15 10  1  0  0  0  0
 16  7  1  0  0  0  0
 16 11  2  0  0  0  0
 17  8  2  0  0  0  0
 17 11  1  0  0  0  0
 18  5  2  0  0  0  0
 18  6  1  0  0  0  0
 19  9  1  0  0  0  0
 20 10  2  0  0  0  0
 21 12  1  0  0  0  0
 22 19  2  0  0  0  0
 22 20  1  0  0  0  0
 23 21  1  0  0  0  0
 24 23  1  0  0  0  0
 25 24  1  0  0  0  0
 26 15  1  0  0  0  0
 27 25  1  0  0  0  0
 28 12  1  0  0  0  0
 29 16  1  0  0  0  0
 30 17  1  0  0  0  0
 31 19  1  0  0  0  0
 32 20  1  0  0  0  0
 33 22  1  0  0  0  0
 34 23  1  0  0  0  0
 35 24  1  0  0  0  0
 36 26  2  0  0  0  0
 37 18  1  0  0  0  0
 37 27  1  0  0  0  0
 38 21  1  0  0  0  0
 38 27  1  0  0  0  0
 39 25  1  0  0  0  0
 39 26  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0039341

> <DATABASE_NAME>
hmdb

> <SMILES>
OCC1OC(OC2=CC=C(\C=C/C3=CC(O)=CC(O)=C3)C=C2)C(OC(=O)C2=CC(O)=C(O)C(O)=C2)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C27H26O12/c28-12-21-23(34)24(35)25(39-26(36)15-9-19(31)22(33)20(32)10-15)27(38-21)37-18-5-3-13(4-6-18)1-2-14-7-16(29)11-17(30)8-14/h1-11,21,23-25,27-35H,12H2/b2-1-

> <INCHI_KEY>
MKFHDMUYMGGIRI-UPHRSURJSA-N

> <FORMULA>
C27H26O12

> <MOLECULAR_WEIGHT>
542.4881

> <EXACT_MASS>
542.142426296

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_AVERAGE_POLARIZABILITY>
53.3833104995726

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-{4-[(Z)-2-(3,5-dihydroxyphenyl)ethenyl]phenoxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl 3,4,5-trihydroxybenzoate

> <ALOGPS_LOGP>
2.24

> <JCHEM_LOGP>
2.718926676666666

> <ALOGPS_LOGS>
-3.41

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.189273797561095

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.06479259553414

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9810929914249575

> <JCHEM_POLAR_SURFACE_AREA>
206.59999999999997

> <JCHEM_REFRACTIVITY>
135.36459999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.10e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-{4-[(Z)-2-(3,5-dihydroxyphenyl)ethenyl]phenoxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl 3,4,5-trihydroxybenzoate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0039341
     RDKit          3D
Resveratrol 4'-(2-galloylglucoside)
 65 68  0  0  0  0  0  0  0  0999 V2000
    4.1467    0.5829   -1.1267 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5971    0.3034   -0.0190 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6036    1.1685    0.3995 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2194    2.2995   -0.3571 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7867    2.0965   -0.7987 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7044    1.0685   -1.7190 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0947   -0.0509   -1.6004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9513   -0.3210   -0.5620 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7299   -1.4817   -0.5160 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7013   -2.4317   -1.4976 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4804   -3.6074   -1.6567 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6931   -3.8308   -1.3037 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5986   -2.9180   -0.6705 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6329   -1.5751   -0.8678 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4715   -0.7334   -0.1592 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4583    0.6524   -0.4089 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3041   -1.2851    0.7808 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3242   -2.6385    1.0314 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1895   -3.1798    2.0003 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4740   -3.4289    0.3036 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8140   -2.1323   -2.5502 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0514   -1.0227   -2.6196 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2591    3.3022   -1.3049 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0328    4.0825   -0.1516 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8362    5.2866   -0.4888 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0149    6.0074    0.6966 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3495    4.5692    0.3412 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7129    5.6858   -0.4468 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4359    3.5689    0.4030 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6218    4.1843   -0.0490 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9957   -0.8626    0.7610 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3721   -1.1276    1.9599 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8078   -2.2620    2.6544 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1720   -2.5135    3.8560 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8072   -3.0559    2.1480 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2442   -4.1763    2.8241 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4253   -2.7722    0.9352 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4373   -3.6078    0.4601 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9975   -1.6617    0.2569 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8485    2.3103   -1.2727 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2036    1.8647    0.1027 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0207    0.3945    0.2424 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3251   -1.6159    0.3677 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9759   -4.5060   -2.1653 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1322   -4.8761   -1.5090 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0265   -1.1074   -1.6541 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0447    1.2852    0.0790 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9758   -0.6419    1.3528 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8818   -3.2757    2.9794 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5030   -4.4967    0.5145 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7536   -2.8669   -3.3620 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6166   -0.8363   -3.4501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4989    3.4413    0.5799 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3490    5.9208   -1.2581 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8414    4.9535   -0.8313 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0279    6.9811    0.5462 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1686    5.0191    1.3634 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4951    6.1059    0.0284 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6444    3.3075    1.4832 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3140    3.5259   -0.2805 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5828   -0.5086    2.3688 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3575   -3.2675    4.4658 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8257   -4.4167    3.7007 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9151   -3.4544   -0.4037 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4760   -1.4213   -0.7056 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  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 15 17  2  0
 17 18  1  0
 18 19  1  0
 18 20  2  0
 10 21  1  0
 21 22  2  0
  5 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 24 27  1  0
 27 28  1  0
 27 29  1  0
 29 30  1  0
  2 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  1  0
 33 35  2  0
 35 36  1  0
 35 37  1  0
 37 38  1  0
 37 39  2  0
 29  4  1  0
 39 31  1  0
 22  7  1  0
 20 13  1  0
  4 40  1  0
  5 41  1  0
  8 42  1  0
  9 43  1  0
 11 44  1  0
 12 45  1  0
 14 46  1  0
 16 47  1  0
 17 48  1  0
 19 49  1  0
 20 50  1  0
 21 51  1  0
 22 52  1  0
 24 53  1  0
 25 54  1  0
 25 55  1  0
 26 56  1  0
 27 57  1  0
 28 58  1  0
 29 59  1  0
 30 60  1  0
 32 61  1  0
 34 62  1  0
 36 63  1  0
 38 64  1  0
 39 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      -1.334   2.310   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -2.667   1.540   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.000   4.620   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.667   4.620   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.000   6.160   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -2.667   6.160   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -5.335   1.540   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -4.001   3.850   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -5.335  10.780   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -4.001  13.090   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -6.668   3.850   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.001   8.470   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -1.334   3.850   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -4.001   2.310   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -4.001  11.550   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -6.668   2.310   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -5.335   4.620   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -1.334   6.930   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -6.668  11.550   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -5.335  13.860   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       2.667   9.240   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -6.668  13.090   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       2.667  10.780   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       1.334  11.550   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       0.000  10.780   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -2.667  10.780   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       0.000   9.240   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0       4.001   6.930   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0      -8.002   1.540   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0      -5.335   6.160   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0      -8.002  10.780   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0      -5.335  15.400   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0      -8.002  13.860   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0       4.001  11.550   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0       1.334  13.090   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0      -2.667   9.240   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0      -1.334   8.470   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0       1.334   8.470   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0      -1.334  11.550   0.000  0.00  0.00           O+0
CONECT    1    2   13                                                       
CONECT    2    1   14                                                       
CONECT    3    5   13                                                       
CONECT    4    6   13                                                       
CONECT    5    3   18                                                       
CONECT    6    4   18                                                       
CONECT    7   14   16                                                       
CONECT    8   14   17                                                       
CONECT    9   15   19                                                       
CONECT   10   15   20                                                       
CONECT   11   16   17                                                       
CONECT   12   21   28                                                       
CONECT   13    1    3    4                                                  
CONECT   14    2    7    8                                                  
CONECT   15    9   10   26                                                  
CONECT   16    7   11   29                                                  
CONECT   17    8   11   30                                                  
CONECT   18    5    6   37                                                  
CONECT   19    9   22   31                                                  
CONECT   20   10   22   32                                                  
CONECT   21   12   23   38                                                  
CONECT   22   19   20   33                                                  
CONECT   23   21   24   34                                                  
CONECT   24   23   25   35                                                  
CONECT   25   24   27   39                                                  
CONECT   26   15   36   39                                                  
CONECT   27   25   37   38                                                  
CONECT   28   12                                                            
CONECT   29   16                                                            
CONECT   30   17                                                            
CONECT   31   19                                                            
CONECT   32   20                                                            
CONECT   33   22                                                            
CONECT   34   23                                                            
CONECT   35   24                                                            
CONECT   36   26                                                            
CONECT   37   18   27                                                       
CONECT   38   21   27                                                       
CONECT   39   25   26                                                       
MASTER        0    0    0    0    0    0    0    0   39    0   84    0
END

COMPND    HMDB0039341
HETATM    1  O1  UNL     1       4.147   0.583  -1.127  1.00  0.00           O  
HETATM    2  C1  UNL     1       3.597   0.303  -0.019  1.00  0.00           C  
HETATM    3  O2  UNL     1       2.604   1.168   0.400  1.00  0.00           O  
HETATM    4  C2  UNL     1       2.219   2.299  -0.357  1.00  0.00           C  
HETATM    5  C3  UNL     1       0.787   2.096  -0.799  1.00  0.00           C  
HETATM    6  O3  UNL     1       0.704   1.068  -1.719  1.00  0.00           O  
HETATM    7  C4  UNL     1      -0.095  -0.051  -1.600  1.00  0.00           C  
HETATM    8  C5  UNL     1      -0.951  -0.321  -0.562  1.00  0.00           C  
HETATM    9  C6  UNL     1      -1.730  -1.482  -0.516  1.00  0.00           C  
HETATM   10  C7  UNL     1      -1.701  -2.432  -1.498  1.00  0.00           C  
HETATM   11  C8  UNL     1      -2.480  -3.607  -1.657  1.00  0.00           C  
HETATM   12  C9  UNL     1      -3.693  -3.831  -1.304  1.00  0.00           C  
HETATM   13  C10 UNL     1      -4.599  -2.918  -0.670  1.00  0.00           C  
HETATM   14  C11 UNL     1      -4.633  -1.575  -0.868  1.00  0.00           C  
HETATM   15  C12 UNL     1      -5.472  -0.733  -0.159  1.00  0.00           C  
HETATM   16  O4  UNL     1      -5.458   0.652  -0.409  1.00  0.00           O  
HETATM   17  C13 UNL     1      -6.304  -1.285   0.781  1.00  0.00           C  
HETATM   18  C14 UNL     1      -6.324  -2.638   1.031  1.00  0.00           C  
HETATM   19  O5  UNL     1      -7.189  -3.180   2.000  1.00  0.00           O  
HETATM   20  C15 UNL     1      -5.474  -3.429   0.304  1.00  0.00           C  
HETATM   21  C16 UNL     1      -0.814  -2.132  -2.550  1.00  0.00           C  
HETATM   22  C17 UNL     1      -0.051  -1.023  -2.620  1.00  0.00           C  
HETATM   23  O6  UNL     1       0.259   3.302  -1.305  1.00  0.00           O  
HETATM   24  C18 UNL     1       0.033   4.083  -0.152  1.00  0.00           C  
HETATM   25  C19 UNL     1      -0.836   5.287  -0.489  1.00  0.00           C  
HETATM   26  O7  UNL     1      -1.015   6.007   0.697  1.00  0.00           O  
HETATM   27  C20 UNL     1       1.349   4.569   0.341  1.00  0.00           C  
HETATM   28  O8  UNL     1       1.713   5.686  -0.447  1.00  0.00           O  
HETATM   29  C21 UNL     1       2.436   3.569   0.403  1.00  0.00           C  
HETATM   30  O9  UNL     1       3.622   4.184  -0.049  1.00  0.00           O  
HETATM   31  C22 UNL     1       3.996  -0.863   0.761  1.00  0.00           C  
HETATM   32  C23 UNL     1       3.372  -1.128   1.960  1.00  0.00           C  
HETATM   33  C24 UNL     1       3.808  -2.262   2.654  1.00  0.00           C  
HETATM   34  O10 UNL     1       3.172  -2.513   3.856  1.00  0.00           O  
HETATM   35  C25 UNL     1       4.807  -3.056   2.148  1.00  0.00           C  
HETATM   36  O11 UNL     1       5.244  -4.176   2.824  1.00  0.00           O  
HETATM   37  C26 UNL     1       5.425  -2.772   0.935  1.00  0.00           C  
HETATM   38  O12 UNL     1       6.437  -3.608   0.460  1.00  0.00           O  
HETATM   39  C27 UNL     1       4.997  -1.662   0.257  1.00  0.00           C  
HETATM   40  H1  UNL     1       2.849   2.310  -1.273  1.00  0.00           H  
HETATM   41  H2  UNL     1       0.204   1.865   0.103  1.00  0.00           H  
HETATM   42  H3  UNL     1      -1.021   0.395   0.242  1.00  0.00           H  
HETATM   43  H4  UNL     1      -2.325  -1.616   0.368  1.00  0.00           H  
HETATM   44  H5  UNL     1      -1.976  -4.506  -2.165  1.00  0.00           H  
HETATM   45  H6  UNL     1      -4.132  -4.876  -1.509  1.00  0.00           H  
HETATM   46  H7  UNL     1      -4.027  -1.107  -1.654  1.00  0.00           H  
HETATM   47  H8  UNL     1      -6.045   1.285   0.079  1.00  0.00           H  
HETATM   48  H9  UNL     1      -6.976  -0.642   1.353  1.00  0.00           H  
HETATM   49  H10 UNL     1      -6.882  -3.276   2.979  1.00  0.00           H  
HETATM   50  H11 UNL     1      -5.503  -4.497   0.515  1.00  0.00           H  
HETATM   51  H12 UNL     1      -0.754  -2.867  -3.362  1.00  0.00           H  
HETATM   52  H13 UNL     1       0.617  -0.836  -3.450  1.00  0.00           H  
HETATM   53  H14 UNL     1      -0.499   3.441   0.580  1.00  0.00           H  
HETATM   54  H15 UNL     1      -0.349   5.921  -1.258  1.00  0.00           H  
HETATM   55  H16 UNL     1      -1.841   4.954  -0.831  1.00  0.00           H  
HETATM   56  H17 UNL     1      -1.028   6.981   0.546  1.00  0.00           H  
HETATM   57  H18 UNL     1       1.169   5.019   1.363  1.00  0.00           H  
HETATM   58  H19 UNL     1       2.495   6.106   0.028  1.00  0.00           H  
HETATM   59  H20 UNL     1       2.644   3.308   1.483  1.00  0.00           H  
HETATM   60  H21 UNL     1       4.314   3.526  -0.281  1.00  0.00           H  
HETATM   61  H22 UNL     1       2.583  -0.509   2.369  1.00  0.00           H  
HETATM   62  H23 UNL     1       3.358  -3.268   4.466  1.00  0.00           H  
HETATM   63  H24 UNL     1       4.826  -4.417   3.701  1.00  0.00           H  
HETATM   64  H25 UNL     1       6.915  -3.454  -0.404  1.00  0.00           H  
HETATM   65  H26 UNL     1       5.476  -1.421  -0.706  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3   31
CONECT    3    4
CONECT    4    5   29   40
CONECT    5    6   23   41
CONECT    6    7
CONECT    7    8    8   22
CONECT    8    9   42
CONECT    9   10   10   43
CONECT   10   11   21
CONECT   11   12   12   44
CONECT   12   13   45
CONECT   13   14   14   20
CONECT   14   15   46
CONECT   15   16   17   17
CONECT   16   47
CONECT   17   18   48
CONECT   18   19   20   20
CONECT   19   49
CONECT   20   50
CONECT   21   22   22   51
CONECT   22   52
CONECT   23   24
CONECT   24   25   27   53
CONECT   25   26   54   55
CONECT   26   56
CONECT   27   28   29   57
CONECT   28   58
CONECT   29   30   59
CONECT   30   60
CONECT   31   32   32   39
CONECT   32   33   61
CONECT   33   34   35   35
CONECT   34   62
CONECT   35   36   37
CONECT   36   63
CONECT   37   38   39   39
CONECT   38   64
CONECT   39   65
END

HMDB0039341
     RDKit          3D
Resveratrol 4'-(2-galloylglucoside)
 65 68  0  0  0  0  0  0  0  0999 V2000
    4.1467    0.5829   -1.1267 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5971    0.3034   -0.0190 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6036    1.1685    0.3995 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2194    2.2995   -0.3571 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7867    2.0965   -0.7987 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7044    1.0685   -1.7190 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0947   -0.0509   -1.6004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9513   -0.3210   -0.5620 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7299   -1.4817   -0.5160 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7013   -2.4317   -1.4976 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4804   -3.6074   -1.6567 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6931   -3.8308   -1.3037 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5986   -2.9180   -0.6705 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6329   -1.5751   -0.8678 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4715   -0.7334   -0.1592 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4583    0.6524   -0.4089 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3041   -1.2851    0.7808 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3242   -2.6385    1.0314 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1895   -3.1798    2.0003 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4740   -3.4289    0.3036 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8140   -2.1323   -2.5502 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0514   -1.0227   -2.6196 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2591    3.3022   -1.3049 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0328    4.0825   -0.1516 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8362    5.2866   -0.4888 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0149    6.0074    0.6966 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3495    4.5692    0.3412 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7129    5.6858   -0.4468 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4359    3.5689    0.4030 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6218    4.1843   -0.0490 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9957   -0.8626    0.7610 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3721   -1.1276    1.9599 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8078   -2.2620    2.6544 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1720   -2.5135    3.8560 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8072   -3.0559    2.1480 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2442   -4.1763    2.8241 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4253   -2.7722    0.9352 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4373   -3.6078    0.4601 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9975   -1.6617    0.2569 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8485    2.3103   -1.2727 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2036    1.8647    0.1027 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0207    0.3945    0.2424 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3251   -1.6159    0.3677 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9759   -4.5060   -2.1653 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1322   -4.8761   -1.5090 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0265   -1.1074   -1.6541 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0447    1.2852    0.0790 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9758   -0.6419    1.3528 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8818   -3.2757    2.9794 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5030   -4.4967    0.5145 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7536   -2.8669   -3.3620 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6166   -0.8363   -3.4501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4989    3.4413    0.5799 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3490    5.9208   -1.2581 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8414    4.9535   -0.8313 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0279    6.9811    0.5462 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1686    5.0191    1.3634 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4951    6.1059    0.0284 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6444    3.3075    1.4832 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3140    3.5259   -0.2805 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5828   -0.5086    2.3688 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3575   -3.2675    4.4658 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8257   -4.4167    3.7007 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9151   -3.4544   -0.4037 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4760   -1.4213   -0.7056 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  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 15 17  2  0
 17 18  1  0
 18 19  1  0
 18 20  2  0
 10 21  1  0
 21 22  2  0
  5 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 24 27  1  0
 27 28  1  0
 27 29  1  0
 29 30  1  0
  2 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  1  0
 33 35  2  0
 35 36  1  0
 35 37  1  0
 37 38  1  0
 37 39  2  0
 29  4  1  0
 39 31  1  0
 22  7  1  0
 20 13  1  0
  4 40  1  0
  5 41  1  0
  8 42  1  0
  9 43  1  0
 11 44  1  0
 12 45  1  0
 14 46  1  0
 16 47  1  0
 17 48  1  0
 19 49  1  0
 20 50  1  0
 21 51  1  0
 22 52  1  0
 24 53  1  0
 25 54  1  0
 25 55  1  0
 26 56  1  0
 27 57  1  0
 28 58  1  0
 29 59  1  0
 30 60  1  0
 32 61  1  0
 34 62  1  0
 36 63  1  0
 38 64  1  0
 39 65  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
3,4',5-Tohs-2''-GGLC	HMDB
2-{4-[(Z)-2-(3,5-dihydroxyphenyl)ethenyl]phenoxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl 3,4,5-trihydroxybenzoic acid	Generator

Chemical Formula

C₂₇H₂₆O₁₂

Average Molecular Weight

542.4881

Monoisotopic Molecular Weight

542.142426296

IUPAC Name

2-{4-[(Z)-2-(3,5-dihydroxyphenyl)ethenyl]phenoxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl 3,4,5-trihydroxybenzoate

Traditional Name

2-{4-[(Z)-2-(3,5-dihydroxyphenyl)ethenyl]phenoxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl 3,4,5-trihydroxybenzoate

CAS Registry Number

105304-51-6

SMILES

OCC1OC(OC2=CC=C(\C=C/C3=CC(O)=CC(O)=C3)C=C2)C(OC(=O)C2=CC(O)=C(O)C(O)=C2)C(O)C1O

InChI Identifier

InChI=1S/C27H26O12/c28-12-21-23(34)24(35)25(39-26(36)15-9-19(31)22(33)20(32)10-15)27(38-21)37-18-5-3-13(4-6-18)1-2-14-7-16(29)11-17(30)8-14/h1-11,21,23-25,27-35H,12H2/b2-1-

InChI Key

MKFHDMUYMGGIRI-UPHRSURJSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as depsides and depsidones. These are polycyclic compounds that is either a polyphenolic compound composed of two or more monocyclic aromatic units linked by an ester bond (depside), or a compound containing the depsidone structure (depsidone).

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Depsides and depsidones

Sub Class

Not Available

Direct Parent

Depsides and depsidones

Alternative Parents

Substituents

Depside backbone
Pentacarboxylic acid or derivatives
Galloyl ester
Quinic acid
Gallic acid or derivatives
P-hydroxybenzoic acid alkyl ester
M-hydroxybenzoic acid ester
P-hydroxybenzoic acid ester
Phenol ester
Benzoate ester
Benzenetriol
Benzoic acid or derivatives
Pyrogallol derivative
Phenoxy compound
Benzoyl
Resorcinol
Phenol
1-hydroxy-4-unsubstituted benzenoid
Cyclohexanol
1-hydroxy-2-unsubstituted benzenoid
Alpha-hydroxy acid
Cyclitol or derivatives
Monocyclic benzene moiety
Benzenoid
Hydroxy acid
Cyclic alcohol
Tertiary alcohol
Carboxylic acid ester
Carboxylic acid
Carboxylic acid derivative
Polyol
Carbonyl group
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Organooxygen compound
Alcohol
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0039341)
Cytoplasm (HMDB: HMDB0039341)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0039341)

Source

Exogenous

Food

Food (HMDB: HMDB0039341)

Vegetable

Leaf vegetable

Green vegetables (FooDB: FOOD00872)

Endogenous

Plant

Plant (HMDB: HMDB0039341)

Not Available

Nutrient (HMDB: HMDB0039341)

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	0.21 g/L	ALOGPS
logP	2.24	ALOGPS
logP	2.72	ChemAxon
logS	-3.4	ALOGPS
pKa (Strongest Acidic)	8.06	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	11	ChemAxon
Hydrogen Donor Count	8	ChemAxon
Polar Surface Area	206.6 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	135.36 m³·mol⁻¹	ChemAxon
Polarizability	53.38 Å³	ChemAxon
Number of Rings	4	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]+	215.717	30932474
DeepCCS	[M-H]-	213.322	30932474
DeepCCS	[M-2H]-	246.509	30932474
DeepCCS	[M+Na]+	221.568	30932474
AllCCS	[M+H]+	224.4	32859911
AllCCS	[M+H-H2O]+	222.7	32859911
AllCCS	[M+NH4]+	225.9	32859911
AllCCS	[M+Na]+	226.3	32859911
AllCCS	[M-H]-	217.6	32859911
AllCCS	[M+Na-2H]-	218.8	32859911
AllCCS	[M+HCOO]-	220.4	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Resveratrol 4'-(2-galloylglucoside)	OCC1OC(OC2=CC=C(\C=C/C3=CC(O)=CC(O)=C3)C=C2)C(OC(=O)C2=CC(O)=C(O)C(O)=C2)C(O)C1O	7374.0	Standard polar	33892256
Resveratrol 4'-(2-galloylglucoside)	OCC1OC(OC2=CC=C(\C=C/C3=CC(O)=CC(O)=C3)C=C2)C(OC(=O)C2=CC(O)=C(O)C(O)=C2)C(O)C1O	5354.6	Standard non polar	33892256
Resveratrol 4'-(2-galloylglucoside)	OCC1OC(OC2=CC=C(\C=C/C3=CC(O)=CC(O)=C3)C=C2)C(OC(=O)C2=CC(O)=C(O)C(O)=C2)C(O)C1O	5511.6	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Resveratrol 4'-(2-galloylglucoside),1TMS,isomer #1	C[Si](C)(C)OCC1OC(OC2=CC=C(/C=C\C3=CC(O)=CC(O)=C3)C=C2)C(OC(=O)C2=CC(O)=C(O)C(O)=C2)C(O)C1O	5390.5	Semi standard non polar	33892256
Resveratrol 4'-(2-galloylglucoside),1TMS,isomer #2	C[Si](C)(C)OC1=CC(O)=CC(/C=C\C2=CC=C(OC3OC(CO)C(O)C(O)C3OC(=O)C3=CC(O)=C(O)C(O)=C3)C=C2)=C1	5428.9	Semi standard non polar	33892256
Resveratrol 4'-(2-galloylglucoside),1TMS,isomer #3	C[Si](C)(C)OC1=CC(C(=O)OC2C(OC3=CC=C(/C=C\C4=CC(O)=CC(O)=C4)C=C3)OC(CO)C(O)C2O)=CC(O)=C1O	5404.8	Semi standard non polar	33892256
Resveratrol 4'-(2-galloylglucoside),1TMS,isomer #4	C[Si](C)(C)OC1=C(O)C=C(C(=O)OC2C(OC3=CC=C(/C=C\C4=CC(O)=CC(O)=C4)C=C3)OC(CO)C(O)C2O)C=C1O	5313.8	Semi standard non polar	33892256
Resveratrol 4'-(2-galloylglucoside),1TMS,isomer #5	C[Si](C)(C)OC1C(O)C(CO)OC(OC2=CC=C(/C=C\C3=CC(O)=CC(O)=C3)C=C2)C1OC(=O)C1=CC(O)=C(O)C(O)=C1	5395.7	Semi standard non polar	33892256
Resveratrol 4'-(2-galloylglucoside),1TMS,isomer #6	C[Si](C)(C)OC1C(CO)OC(OC2=CC=C(/C=C\C3=CC(O)=CC(O)=C3)C=C2)C(OC(=O)C2=CC(O)=C(O)C(O)=C2)C1O	5375.7	Semi standard non polar	33892256
Resveratrol 4'-(2-galloylglucoside),2TMS,isomer #1	C[Si](C)(C)OCC1OC(OC2=CC=C(/C=C\C3=CC(O)=CC(O[Si](C)(C)C)=C3)C=C2)C(OC(=O)C2=CC(O)=C(O)C(O)=C2)C(O)C1O	5336.4	Semi standard non polar	33892256
Resveratrol 4'-(2-galloylglucoside),2TMS,isomer #10	C[Si](C)(C)OC1=CC(O)=CC(/C=C\C2=CC=C(OC3OC(CO)C(O)C(O)C3OC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(O)=C3)C=C2)=C1	5188.4	Semi standard non polar	33892256
Resveratrol 4'-(2-galloylglucoside),2TMS,isomer #11	C[Si](C)(C)OC1=CC(C(=O)OC2C(OC3=CC=C(/C=C\C4=CC(O)=CC(O)=C4)C=C3)OC(CO)C(O[Si](C)(C)C)C2O)=CC(O)=C1O	5276.3	Semi standard non polar	33892256
Resveratrol 4'-(2-galloylglucoside),2TMS,isomer #12	C[Si](C)(C)OC1=CC(C(=O)OC2C(OC3=CC=C(/C=C\C4=CC(O)=CC(O)=C4)C=C3)OC(CO)C(O)C2O[Si](C)(C)C)=CC(O)=C1O	5296.4	Semi standard non polar	33892256
Resveratrol 4'-(2-galloylglucoside),2TMS,isomer #13	C[Si](C)(C)OC1=CC(C(=O)OC2C(OC3=CC=C(/C=C\C4=CC(O)=CC(O)=C4)C=C3)OC(CO)C(O)C2O)=CC(O[Si](C)(C)C)=C1O	5308.2	Semi standard non polar	33892256
Resveratrol 4'-(2-galloylglucoside),2TMS,isomer #14	C[Si](C)(C)OC1=CC(C(=O)OC2C(OC3=CC=C(/C=C\C4=CC(O)=CC(O)=C4)C=C3)OC(CO)C(O)C2O)=CC(O)=C1O[Si](C)(C)C	5204.7	Semi standard non polar	33892256
Resveratrol 4'-(2-galloylglucoside),2TMS,isomer #15	C[Si](C)(C)OC1=C(O)C=C(C(=O)OC2C(OC3=CC=C(/C=C\C4=CC(O)=CC(O)=C4)C=C3)OC(CO)C(O[Si](C)(C)C)C2O)C=C1O	5202.3	Semi standard non polar	33892256
Resveratrol 4'-(2-galloylglucoside),2TMS,isomer #16	C[Si](C)(C)OC1=C(O)C=C(C(=O)OC2C(OC3=CC=C(/C=C\C4=CC(O)=CC(O)=C4)C=C3)OC(CO)C(O)C2O[Si](C)(C)C)C=C1O	5214.2	Semi standard non polar	33892256
Resveratrol 4'-(2-galloylglucoside),2TMS,isomer #17	C[Si](C)(C)OC1C(CO)OC(OC2=CC=C(/C=C\C3=CC(O)=CC(O)=C3)C=C2)C(OC(=O)C2=CC(O)=C(O)C(O)=C2)C1O[Si](C)(C)C	5303.6	Semi standard non polar	33892256
Resveratrol 4'-(2-galloylglucoside),2TMS,isomer #2	C[Si](C)(C)OCC1OC(OC2=CC=C(/C=C\C3=CC(O)=CC(O)=C3)C=C2)C(OC(=O)C2=CC(O)=C(O)C(O[Si](C)(C)C)=C2)C(O)C1O	5321.7	Semi standard non polar	33892256
Resveratrol 4'-(2-galloylglucoside),2TMS,isomer #3	C[Si](C)(C)OCC1OC(OC2=CC=C(/C=C\C3=CC(O)=CC(O)=C3)C=C2)C(OC(=O)C2=CC(O)=C(O[Si](C)(C)C)C(O)=C2)C(O)C1O	5234.7	Semi standard non polar	33892256
Resveratrol 4'-(2-galloylglucoside),2TMS,isomer #4	C[Si](C)(C)OCC1OC(OC2=CC=C(/C=C\C3=CC(O)=CC(O)=C3)C=C2)C(OC(=O)C2=CC(O)=C(O)C(O)=C2)C(O[Si](C)(C)C)C1O	5328.3	Semi standard non polar	33892256
Resveratrol 4'-(2-galloylglucoside),2TMS,isomer #5	C[Si](C)(C)OCC1OC(OC2=CC=C(/C=C\C3=CC(O)=CC(O)=C3)C=C2)C(OC(=O)C2=CC(O)=C(O)C(O)=C2)C(O)C1O[Si](C)(C)C	5320.3	Semi standard non polar	33892256
Resveratrol 4'-(2-galloylglucoside),2TMS,isomer #6	C[Si](C)(C)OC1=CC(/C=C\C2=CC=C(OC3OC(CO)C(O)C(O)C3OC(=O)C3=CC(O)=C(O)C(O)=C3)C=C2)=CC(O[Si](C)(C)C)=C1	5304.7	Semi standard non polar	33892256
Resveratrol 4'-(2-galloylglucoside),2TMS,isomer #7	C[Si](C)(C)OC1=CC(O)=CC(/C=C\C2=CC=C(OC3OC(CO)C(O[Si](C)(C)C)C(O)C3OC(=O)C3=CC(O)=C(O)C(O)=C3)C=C2)=C1	5303.1	Semi standard non polar	33892256
Resveratrol 4'-(2-galloylglucoside),2TMS,isomer #8	C[Si](C)(C)OC1=CC(O)=CC(/C=C\C2=CC=C(OC3OC(CO)C(O)C(O[Si](C)(C)C)C3OC(=O)C3=CC(O)=C(O)C(O)=C3)C=C2)=C1	5326.6	Semi standard non polar	33892256
Resveratrol 4'-(2-galloylglucoside),2TMS,isomer #9	C[Si](C)(C)OC1=CC(O)=CC(/C=C\C2=CC=C(OC3OC(CO)C(O)C(O)C3OC(=O)C3=CC(O)=C(O)C(O[Si](C)(C)C)=C3)C=C2)=C1	5283.3	Semi standard non polar	33892256
Resveratrol 4'-(2-galloylglucoside),3TMS,isomer #1	C[Si](C)(C)OCC1OC(OC2=CC=C(/C=C\C3=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3)C=C2)C(OC(=O)C2=CC(O)=C(O)C(O)=C2)C(O)C1O	5184.1	Semi standard non polar	33892256
Resveratrol 4'-(2-galloylglucoside),3TMS,isomer #10	C[Si](C)(C)OCC1OC(OC2=CC=C(/C=C\C3=CC(O)=CC(O)=C3)C=C2)C(OC(=O)C2=CC(O)=C(O[Si](C)(C)C)C(O)=C2)C(O[Si](C)(C)C)C1O	5103.1	Semi standard non polar	33892256
Resveratrol 4'-(2-galloylglucoside),3TMS,isomer #11	C[Si](C)(C)OCC1OC(OC2=CC=C(/C=C\C3=CC(O)=CC(O)=C3)C=C2)C(OC(=O)C2=CC(O)=C(O[Si](C)(C)C)C(O)=C2)C(O)C1O[Si](C)(C)C	5111.7	Semi standard non polar	33892256
Resveratrol 4'-(2-galloylglucoside),3TMS,isomer #12	C[Si](C)(C)OCC1OC(OC2=CC=C(/C=C\C3=CC(O)=CC(O)=C3)C=C2)C(OC(=O)C2=CC(O)=C(O)C(O)=C2)C(O[Si](C)(C)C)C1O[Si](C)(C)C	5259.1	Semi standard non polar	33892256
Resveratrol 4'-(2-galloylglucoside),3TMS,isomer #13	C[Si](C)(C)OC1=CC(/C=C\C2=CC=C(OC3OC(CO)C(O[Si](C)(C)C)C(O)C3OC(=O)C3=CC(O)=C(O)C(O)=C3)C=C2)=CC(O[Si](C)(C)C)=C1	5146.6	Semi standard non polar	33892256
Resveratrol 4'-(2-galloylglucoside),3TMS,isomer #14	C[Si](C)(C)OC1=CC(/C=C\C2=CC=C(OC3OC(CO)C(O)C(O[Si](C)(C)C)C3OC(=O)C3=CC(O)=C(O)C(O)=C3)C=C2)=CC(O[Si](C)(C)C)=C1	5155.2	Semi standard non polar	33892256
Resveratrol 4'-(2-galloylglucoside),3TMS,isomer #15	C[Si](C)(C)OC1=CC(/C=C\C2=CC=C(OC3OC(CO)C(O)C(O)C3OC(=O)C3=CC(O)=C(O)C(O[Si](C)(C)C)=C3)C=C2)=CC(O[Si](C)(C)C)=C1	5071.7	Semi standard non polar	33892256
Resveratrol 4'-(2-galloylglucoside),3TMS,isomer #16	C[Si](C)(C)OC1=CC(/C=C\C2=CC=C(OC3OC(CO)C(O)C(O)C3OC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(O)=C3)C=C2)=CC(O[Si](C)(C)C)=C1	5019.8	Semi standard non polar	33892256
Resveratrol 4'-(2-galloylglucoside),3TMS,isomer #17	C[Si](C)(C)OC1=CC(O)=CC(/C=C\C2=CC=C(OC3OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3OC(=O)C3=CC(O)=C(O)C(O)=C3)C=C2)=C1	5183.1	Semi standard non polar	33892256
Resveratrol 4'-(2-galloylglucoside),3TMS,isomer #18	C[Si](C)(C)OC1=CC(O)=CC(/C=C\C2=CC=C(OC3OC(CO)C(O[Si](C)(C)C)C(O)C3OC(=O)C3=CC(O)=C(O)C(O[Si](C)(C)C)=C3)C=C2)=C1	5097.7	Semi standard non polar	33892256
Resveratrol 4'-(2-galloylglucoside),3TMS,isomer #19	C[Si](C)(C)OC1=CC(O)=CC(/C=C\C2=CC=C(OC3OC(CO)C(O[Si](C)(C)C)C(O)C3OC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(O)=C3)C=C2)=C1	5033.2	Semi standard non polar	33892256
Resveratrol 4'-(2-galloylglucoside),3TMS,isomer #2	C[Si](C)(C)OCC1OC(OC2=CC=C(/C=C\C3=CC(O)=CC(O[Si](C)(C)C)=C3)C=C2)C(OC(=O)C2=CC(O)=C(O)C(O[Si](C)(C)C)=C2)C(O)C1O	5137.1	Semi standard non polar	33892256
Resveratrol 4'-(2-galloylglucoside),3TMS,isomer #20	C[Si](C)(C)OC1=CC(O)=CC(/C=C\C2=CC=C(OC3OC(CO)C(O)C(O[Si](C)(C)C)C3OC(=O)C3=CC(O)=C(O)C(O[Si](C)(C)C)=C3)C=C2)=C1	5104.8	Semi standard non polar	33892256
Resveratrol 4'-(2-galloylglucoside),3TMS,isomer #21	C[Si](C)(C)OC1=CC(O)=CC(/C=C\C2=CC=C(OC3OC(CO)C(O)C(O[Si](C)(C)C)C3OC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(O)=C3)C=C2)=C1	5042.6	Semi standard non polar	33892256
Resveratrol 4'-(2-galloylglucoside),3TMS,isomer #22	C[Si](C)(C)OC1=CC(O)=CC(/C=C\C2=CC=C(OC3OC(CO)C(O)C(O)C3OC(=O)C3=CC(O[Si](C)(C)C)=C(O)C(O[Si](C)(C)C)=C3)C=C2)=C1	5112.4	Semi standard non polar	33892256
Resveratrol 4'-(2-galloylglucoside),3TMS,isomer #23	C[Si](C)(C)OC1=CC(O)=CC(/C=C\C2=CC=C(OC3OC(CO)C(O)C(O)C3OC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)C=C2)=C1	5030.0	Semi standard non polar	33892256
Resveratrol 4'-(2-galloylglucoside),3TMS,isomer #24	C[Si](C)(C)OC1=CC(C(=O)OC2C(OC3=CC=C(/C=C\C4=CC(O)=CC(O)=C4)C=C3)OC(CO)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=CC(O)=C1O	5139.4	Semi standard non polar	33892256
Resveratrol 4'-(2-galloylglucoside),3TMS,isomer #25	C[Si](C)(C)OC1=CC(C(=O)OC2C(OC3=CC=C(/C=C\C4=CC(O)=CC(O)=C4)C=C3)OC(CO)C(O[Si](C)(C)C)C2O)=CC(O[Si](C)(C)C)=C1O	5126.5	Semi standard non polar	33892256
Resveratrol 4'-(2-galloylglucoside),3TMS,isomer #26	C[Si](C)(C)OC1=CC(C(=O)OC2C(OC3=CC=C(/C=C\C4=CC(O)=CC(O)=C4)C=C3)OC(CO)C(O[Si](C)(C)C)C2O)=CC(O)=C1O[Si](C)(C)C	5052.4	Semi standard non polar	33892256
Resveratrol 4'-(2-galloylglucoside),3TMS,isomer #27	C[Si](C)(C)OC1=CC(C(=O)OC2C(OC3=CC=C(/C=C\C4=CC(O)=CC(O)=C4)C=C3)OC(CO)C(O)C2O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C1O	5131.3	Semi standard non polar	33892256
Resveratrol 4'-(2-galloylglucoside),3TMS,isomer #28	C[Si](C)(C)OC1=CC(C(=O)OC2C(OC3=CC=C(/C=C\C4=CC(O)=CC(O)=C4)C=C3)OC(CO)C(O)C2O[Si](C)(C)C)=CC(O)=C1O[Si](C)(C)C	5055.4	Semi standard non polar	33892256
Resveratrol 4'-(2-galloylglucoside),3TMS,isomer #29	C[Si](C)(C)OC1=CC(C(=O)OC2C(OC3=CC=C(/C=C\C4=CC(O)=CC(O)=C4)C=C3)OC(CO)C(O)C2O)=CC(O[Si](C)(C)C)=C1O[Si](C)(C)C	5111.6	Semi standard non polar	33892256
Resveratrol 4'-(2-galloylglucoside),3TMS,isomer #3	C[Si](C)(C)OCC1OC(OC2=CC=C(/C=C\C3=CC(O)=CC(O[Si](C)(C)C)=C3)C=C2)C(OC(=O)C2=CC(O)=C(O[Si](C)(C)C)C(O)=C2)C(O)C1O	5057.1	Semi standard non polar	33892256
Resveratrol 4'-(2-galloylglucoside),3TMS,isomer #30	C[Si](C)(C)OC1=C(O)C=C(C(=O)OC2C(OC3=CC=C(/C=C\C4=CC(O)=CC(O)=C4)C=C3)OC(CO)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C=C1O	5071.2	Semi standard non polar	33892256
Resveratrol 4'-(2-galloylglucoside),3TMS,isomer #4	C[Si](C)(C)OCC1OC(OC2=CC=C(/C=C\C3=CC(O)=CC(O[Si](C)(C)C)=C3)C=C2)C(OC(=O)C2=CC(O)=C(O)C(O)=C2)C(O[Si](C)(C)C)C1O	5205.7	Semi standard non polar	33892256
Resveratrol 4'-(2-galloylglucoside),3TMS,isomer #5	C[Si](C)(C)OCC1OC(OC2=CC=C(/C=C\C3=CC(O)=CC(O[Si](C)(C)C)=C3)C=C2)C(OC(=O)C2=CC(O)=C(O)C(O)=C2)C(O)C1O[Si](C)(C)C	5218.6	Semi standard non polar	33892256
Resveratrol 4'-(2-galloylglucoside),3TMS,isomer #6	C[Si](C)(C)OCC1OC(OC2=CC=C(/C=C\C3=CC(O)=CC(O)=C3)C=C2)C(OC(=O)C2=CC(O[Si](C)(C)C)=C(O)C(O[Si](C)(C)C)=C2)C(O)C1O	5175.4	Semi standard non polar	33892256
Resveratrol 4'-(2-galloylglucoside),3TMS,isomer #7	C[Si](C)(C)OCC1OC(OC2=CC=C(/C=C\C3=CC(O)=CC(O)=C3)C=C2)C(OC(=O)C2=CC(O)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)C(O)C1O	5086.4	Semi standard non polar	33892256
Resveratrol 4'-(2-galloylglucoside),3TMS,isomer #8	C[Si](C)(C)OCC1OC(OC2=CC=C(/C=C\C3=CC(O)=CC(O)=C3)C=C2)C(OC(=O)C2=CC(O)=C(O)C(O[Si](C)(C)C)=C2)C(O[Si](C)(C)C)C1O	5164.8	Semi standard non polar	33892256
Resveratrol 4'-(2-galloylglucoside),3TMS,isomer #9	C[Si](C)(C)OCC1OC(OC2=CC=C(/C=C\C3=CC(O)=CC(O)=C3)C=C2)C(OC(=O)C2=CC(O)=C(O)C(O[Si](C)(C)C)=C2)C(O)C1O[Si](C)(C)C	5173.8	Semi standard non polar	33892256
Resveratrol 4'-(2-galloylglucoside),4TMS,isomer #1	C[Si](C)(C)OCC1OC(OC2=CC=C(/C=C\C3=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3)C=C2)C(OC(=O)C2=CC(O)=C(O)C(O[Si](C)(C)C)=C2)C(O)C1O	4962.5	Semi standard non polar	33892256
Resveratrol 4'-(2-galloylglucoside),4TMS,isomer #10	C[Si](C)(C)OCC1OC(OC2=CC=C(/C=C\C3=CC(O)=CC(O[Si](C)(C)C)=C3)C=C2)C(OC(=O)C2=CC(O)=C(O[Si](C)(C)C)C(O)=C2)C(O)C1O[Si](C)(C)C	4976.3	Semi standard non polar	33892256
Resveratrol 4'-(2-galloylglucoside),4TMS,isomer #11	C[Si](C)(C)OCC1OC(OC2=CC=C(/C=C\C3=CC(O)=CC(O[Si](C)(C)C)=C3)C=C2)C(OC(=O)C2=CC(O)=C(O)C(O)=C2)C(O[Si](C)(C)C)C1O[Si](C)(C)C	5129.0	Semi standard non polar	33892256
Resveratrol 4'-(2-galloylglucoside),4TMS,isomer #12	C[Si](C)(C)OCC1OC(OC2=CC=C(/C=C\C3=CC(O)=CC(O)=C3)C=C2)C(OC(=O)C2=CC(O[Si](C)(C)C)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)C(O)C1O	5002.6	Semi standard non polar	33892256
Resveratrol 4'-(2-galloylglucoside),4TMS,isomer #13	C[Si](C)(C)OCC1OC(OC2=CC=C(/C=C\C3=CC(O)=CC(O)=C3)C=C2)C(OC(=O)C2=CC(O[Si](C)(C)C)=C(O)C(O[Si](C)(C)C)=C2)C(O[Si](C)(C)C)C1O	5029.7	Semi standard non polar	33892256
Resveratrol 4'-(2-galloylglucoside),4TMS,isomer #14	C[Si](C)(C)OCC1OC(OC2=CC=C(/C=C\C3=CC(O)=CC(O)=C3)C=C2)C(OC(=O)C2=CC(O[Si](C)(C)C)=C(O)C(O[Si](C)(C)C)=C2)C(O)C1O[Si](C)(C)C	5046.0	Semi standard non polar	33892256
Resveratrol 4'-(2-galloylglucoside),4TMS,isomer #15	C[Si](C)(C)OCC1OC(OC2=CC=C(/C=C\C3=CC(O)=CC(O)=C3)C=C2)C(OC(=O)C2=CC(O)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)C(O[Si](C)(C)C)C1O	4968.6	Semi standard non polar	33892256
Resveratrol 4'-(2-galloylglucoside),4TMS,isomer #16	C[Si](C)(C)OCC1OC(OC2=CC=C(/C=C\C3=CC(O)=CC(O)=C3)C=C2)C(OC(=O)C2=CC(O)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)C(O)C1O[Si](C)(C)C	4990.4	Semi standard non polar	33892256
Resveratrol 4'-(2-galloylglucoside),4TMS,isomer #17	C[Si](C)(C)OCC1OC(OC2=CC=C(/C=C\C3=CC(O)=CC(O)=C3)C=C2)C(OC(=O)C2=CC(O)=C(O)C(O[Si](C)(C)C)=C2)C(O[Si](C)(C)C)C1O[Si](C)(C)C	5074.8	Semi standard non polar	33892256
Resveratrol 4'-(2-galloylglucoside),4TMS,isomer #18	C[Si](C)(C)OCC1OC(OC2=CC=C(/C=C\C3=CC(O)=CC(O)=C3)C=C2)C(OC(=O)C2=CC(O)=C(O[Si](C)(C)C)C(O)=C2)C(O[Si](C)(C)C)C1O[Si](C)(C)C	5006.9	Semi standard non polar	33892256
Resveratrol 4'-(2-galloylglucoside),4TMS,isomer #19	C[Si](C)(C)OC1=CC(/C=C\C2=CC=C(OC3OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3OC(=O)C3=CC(O)=C(O)C(O)=C3)C=C2)=CC(O[Si](C)(C)C)=C1	5023.7	Semi standard non polar	33892256
Resveratrol 4'-(2-galloylglucoside),4TMS,isomer #2	C[Si](C)(C)OCC1OC(OC2=CC=C(/C=C\C3=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3)C=C2)C(OC(=O)C2=CC(O)=C(O[Si](C)(C)C)C(O)=C2)C(O)C1O	4937.9	Semi standard non polar	33892256
Resveratrol 4'-(2-galloylglucoside),4TMS,isomer #20	C[Si](C)(C)OC1=CC(/C=C\C2=CC=C(OC3OC(CO)C(O[Si](C)(C)C)C(O)C3OC(=O)C3=CC(O)=C(O)C(O[Si](C)(C)C)=C3)C=C2)=CC(O[Si](C)(C)C)=C1	4929.9	Semi standard non polar	33892256
Resveratrol 4'-(2-galloylglucoside),4TMS,isomer #21	C[Si](C)(C)OC1=CC(/C=C\C2=CC=C(OC3OC(CO)C(O[Si](C)(C)C)C(O)C3OC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(O)=C3)C=C2)=CC(O[Si](C)(C)C)=C1	4911.8	Semi standard non polar	33892256
Resveratrol 4'-(2-galloylglucoside),4TMS,isomer #22	C[Si](C)(C)OC1=CC(/C=C\C2=CC=C(OC3OC(CO)C(O)C(O[Si](C)(C)C)C3OC(=O)C3=CC(O)=C(O)C(O[Si](C)(C)C)=C3)C=C2)=CC(O[Si](C)(C)C)=C1	4936.4	Semi standard non polar	33892256
Resveratrol 4'-(2-galloylglucoside),4TMS,isomer #23	C[Si](C)(C)OC1=CC(/C=C\C2=CC=C(OC3OC(CO)C(O)C(O[Si](C)(C)C)C3OC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(O)=C3)C=C2)=CC(O[Si](C)(C)C)=C1	4916.9	Semi standard non polar	33892256
Resveratrol 4'-(2-galloylglucoside),4TMS,isomer #24	C[Si](C)(C)OC1=CC(/C=C\C2=CC=C(OC3OC(CO)C(O)C(O)C3OC(=O)C3=CC(O[Si](C)(C)C)=C(O)C(O[Si](C)(C)C)=C3)C=C2)=CC(O[Si](C)(C)C)=C1	4956.9	Semi standard non polar	33892256
Resveratrol 4'-(2-galloylglucoside),4TMS,isomer #25	C[Si](C)(C)OC1=CC(/C=C\C2=CC=C(OC3OC(CO)C(O)C(O)C3OC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)C=C2)=CC(O[Si](C)(C)C)=C1	4901.9	Semi standard non polar	33892256
Resveratrol 4'-(2-galloylglucoside),4TMS,isomer #26	C[Si](C)(C)OC1=CC(O)=CC(/C=C\C2=CC=C(OC3OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3OC(=O)C3=CC(O)=C(O)C(O[Si](C)(C)C)=C3)C=C2)=C1	4974.7	Semi standard non polar	33892256
Resveratrol 4'-(2-galloylglucoside),4TMS,isomer #27	C[Si](C)(C)OC1=CC(O)=CC(/C=C\C2=CC=C(OC3OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3OC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(O)=C3)C=C2)=C1	4922.7	Semi standard non polar	33892256
Resveratrol 4'-(2-galloylglucoside),4TMS,isomer #28	C[Si](C)(C)OC1=CC(O)=CC(/C=C\C2=CC=C(OC3OC(CO)C(O[Si](C)(C)C)C(O)C3OC(=O)C3=CC(O[Si](C)(C)C)=C(O)C(O[Si](C)(C)C)=C3)C=C2)=C1	4961.3	Semi standard non polar	33892256
Resveratrol 4'-(2-galloylglucoside),4TMS,isomer #29	C[Si](C)(C)OC1=CC(O)=CC(/C=C\C2=CC=C(OC3OC(CO)C(O[Si](C)(C)C)C(O)C3OC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)C=C2)=C1	4916.8	Semi standard non polar	33892256
Resveratrol 4'-(2-galloylglucoside),4TMS,isomer #3	C[Si](C)(C)OCC1OC(OC2=CC=C(/C=C\C3=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3)C=C2)C(OC(=O)C2=CC(O)=C(O)C(O)=C2)C(O[Si](C)(C)C)C1O	5054.3	Semi standard non polar	33892256
Resveratrol 4'-(2-galloylglucoside),4TMS,isomer #30	C[Si](C)(C)OC1=CC(O)=CC(/C=C\C2=CC=C(OC3OC(CO)C(O)C(O[Si](C)(C)C)C3OC(=O)C3=CC(O[Si](C)(C)C)=C(O)C(O[Si](C)(C)C)=C3)C=C2)=C1	4974.2	Semi standard non polar	33892256
Resveratrol 4'-(2-galloylglucoside),4TMS,isomer #31	C[Si](C)(C)OC1=CC(O)=CC(/C=C\C2=CC=C(OC3OC(CO)C(O)C(O[Si](C)(C)C)C3OC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)C=C2)=C1	4922.4	Semi standard non polar	33892256
Resveratrol 4'-(2-galloylglucoside),4TMS,isomer #32	C[Si](C)(C)OC1=CC(O)=CC(/C=C\C2=CC=C(OC3OC(CO)C(O)C(O)C3OC(=O)C3=CC(O[Si](C)(C)C)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)C=C2)=C1	4959.7	Semi standard non polar	33892256
Resveratrol 4'-(2-galloylglucoside),4TMS,isomer #33	C[Si](C)(C)OC1=CC(C(=O)OC2C(OC3=CC=C(/C=C\C4=CC(O)=CC(O)=C4)C=C3)OC(CO)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C1O	4992.7	Semi standard non polar	33892256
Resveratrol 4'-(2-galloylglucoside),4TMS,isomer #34	C[Si](C)(C)OC1=CC(C(=O)OC2C(OC3=CC=C(/C=C\C4=CC(O)=CC(O)=C4)C=C3)OC(CO)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=CC(O)=C1O[Si](C)(C)C	4935.4	Semi standard non polar	33892256
Resveratrol 4'-(2-galloylglucoside),4TMS,isomer #35	C[Si](C)(C)OC1=CC(C(=O)OC2C(OC3=CC=C(/C=C\C4=CC(O)=CC(O)=C4)C=C3)OC(CO)C(O[Si](C)(C)C)C2O)=CC(O[Si](C)(C)C)=C1O[Si](C)(C)C	4978.1	Semi standard non polar	33892256
Resveratrol 4'-(2-galloylglucoside),4TMS,isomer #36	C[Si](C)(C)OC1=CC(C(=O)OC2C(OC3=CC=C(/C=C\C4=CC(O)=CC(O)=C4)C=C3)OC(CO)C(O)C2O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C1O[Si](C)(C)C	4976.8	Semi standard non polar	33892256
Resveratrol 4'-(2-galloylglucoside),4TMS,isomer #4	C[Si](C)(C)OCC1OC(OC2=CC=C(/C=C\C3=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3)C=C2)C(OC(=O)C2=CC(O)=C(O)C(O)=C2)C(O)C1O[Si](C)(C)C	5083.0	Semi standard non polar	33892256
Resveratrol 4'-(2-galloylglucoside),4TMS,isomer #5	C[Si](C)(C)OCC1OC(OC2=CC=C(/C=C\C3=CC(O)=CC(O[Si](C)(C)C)=C3)C=C2)C(OC(=O)C2=CC(O[Si](C)(C)C)=C(O)C(O[Si](C)(C)C)=C2)C(O)C1O	4995.2	Semi standard non polar	33892256
Resveratrol 4'-(2-galloylglucoside),4TMS,isomer #6	C[Si](C)(C)OCC1OC(OC2=CC=C(/C=C\C3=CC(O)=CC(O[Si](C)(C)C)=C3)C=C2)C(OC(=O)C2=CC(O)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)C(O)C1O	4935.7	Semi standard non polar	33892256
Resveratrol 4'-(2-galloylglucoside),4TMS,isomer #7	C[Si](C)(C)OCC1OC(OC2=CC=C(/C=C\C3=CC(O)=CC(O[Si](C)(C)C)=C3)C=C2)C(OC(=O)C2=CC(O)=C(O)C(O[Si](C)(C)C)=C2)C(O[Si](C)(C)C)C1O	5004.8	Semi standard non polar	33892256
Resveratrol 4'-(2-galloylglucoside),4TMS,isomer #8	C[Si](C)(C)OCC1OC(OC2=CC=C(/C=C\C3=CC(O)=CC(O[Si](C)(C)C)=C3)C=C2)C(OC(=O)C2=CC(O)=C(O)C(O[Si](C)(C)C)=C2)C(O)C1O[Si](C)(C)C	5028.9	Semi standard non polar	33892256
Resveratrol 4'-(2-galloylglucoside),4TMS,isomer #9	C[Si](C)(C)OCC1OC(OC2=CC=C(/C=C\C3=CC(O)=CC(O[Si](C)(C)C)=C3)C=C2)C(OC(=O)C2=CC(O)=C(O[Si](C)(C)C)C(O)=C2)C(O[Si](C)(C)C)C1O	4958.2	Semi standard non polar	33892256
Resveratrol 4'-(2-galloylglucoside),1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC=C(/C=C\C3=CC(O)=CC(O)=C3)C=C2)C(OC(=O)C2=CC(O)=C(O)C(O)=C2)C(O)C1O	5668.5	Semi standard non polar	33892256
Resveratrol 4'-(2-galloylglucoside),1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1=CC(O)=CC(/C=C\C2=CC=C(OC3OC(CO)C(O)C(O)C3OC(=O)C3=CC(O)=C(O)C(O)=C3)C=C2)=C1	5688.1	Semi standard non polar	33892256
Resveratrol 4'-(2-galloylglucoside),1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1=CC(C(=O)OC2C(OC3=CC=C(/C=C\C4=CC(O)=CC(O)=C4)C=C3)OC(CO)C(O)C2O)=CC(O)=C1O	5676.9	Semi standard non polar	33892256
Resveratrol 4'-(2-galloylglucoside),1TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1=C(O)C=C(C(=O)OC2C(OC3=CC=C(/C=C\C4=CC(O)=CC(O)=C4)C=C3)OC(CO)C(O)C2O)C=C1O	5631.1	Semi standard non polar	33892256
Resveratrol 4'-(2-galloylglucoside),1TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC1C(O)C(CO)OC(OC2=CC=C(/C=C\C3=CC(O)=CC(O)=C3)C=C2)C1OC(=O)C1=CC(O)=C(O)C(O)=C1	5686.3	Semi standard non polar	33892256
Resveratrol 4'-(2-galloylglucoside),1TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC1C(CO)OC(OC2=CC=C(/C=C\C3=CC(O)=CC(O)=C3)C=C2)C(OC(=O)C2=CC(O)=C(O)C(O)=C2)C1O	5670.3	Semi standard non polar	33892256
Resveratrol 4'-(2-galloylglucoside),2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC=C(/C=C\C3=CC(O)=CC(O[Si](C)(C)C(C)(C)C)=C3)C=C2)C(OC(=O)C2=CC(O)=C(O)C(O)=C2)C(O)C1O	5826.9	Semi standard non polar	33892256
Resveratrol 4'-(2-galloylglucoside),2TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OC1=CC(O)=CC(/C=C\C2=CC=C(OC3OC(CO)C(O)C(O)C3OC(=O)C3=CC(O)=C(O[Si](C)(C)C(C)(C)C)C(O)=C3)C=C2)=C1	5696.8	Semi standard non polar	33892256
Resveratrol 4'-(2-galloylglucoside),2TBDMS,isomer #11	CC(C)(C)[Si](C)(C)OC1=CC(C(=O)OC2C(OC3=CC=C(/C=C\C4=CC(O)=CC(O)=C4)C=C3)OC(CO)C(O[Si](C)(C)C(C)(C)C)C2O)=CC(O)=C1O	5785.1	Semi standard non polar	33892256
Resveratrol 4'-(2-galloylglucoside),2TBDMS,isomer #12	CC(C)(C)[Si](C)(C)OC1=CC(C(=O)OC2C(OC3=CC=C(/C=C\C4=CC(O)=CC(O)=C4)C=C3)OC(CO)C(O)C2O[Si](C)(C)C(C)(C)C)=CC(O)=C1O	5798.7	Semi standard non polar	33892256
Resveratrol 4'-(2-galloylglucoside),2TBDMS,isomer #13	CC(C)(C)[Si](C)(C)OC1=CC(C(=O)OC2C(OC3=CC=C(/C=C\C4=CC(O)=CC(O)=C4)C=C3)OC(CO)C(O)C2O)=CC(O[Si](C)(C)C(C)(C)C)=C1O	5791.2	Semi standard non polar	33892256
Resveratrol 4'-(2-galloylglucoside),2TBDMS,isomer #14	CC(C)(C)[Si](C)(C)OC1=CC(C(=O)OC2C(OC3=CC=C(/C=C\C4=CC(O)=CC(O)=C4)C=C3)OC(CO)C(O)C2O)=CC(O)=C1O[Si](C)(C)C(C)(C)C	5726.9	Semi standard non polar	33892256
Resveratrol 4'-(2-galloylglucoside),2TBDMS,isomer #15	CC(C)(C)[Si](C)(C)OC1=C(O)C=C(C(=O)OC2C(OC3=CC=C(/C=C\C4=CC(O)=CC(O)=C4)C=C3)OC(CO)C(O[Si](C)(C)C(C)(C)C)C2O)C=C1O	5724.6	Semi standard non polar	33892256
Resveratrol 4'-(2-galloylglucoside),2TBDMS,isomer #16	CC(C)(C)[Si](C)(C)OC1=C(O)C=C(C(=O)OC2C(OC3=CC=C(/C=C\C4=CC(O)=CC(O)=C4)C=C3)OC(CO)C(O)C2O[Si](C)(C)C(C)(C)C)C=C1O	5744.7	Semi standard non polar	33892256
Resveratrol 4'-(2-galloylglucoside),2TBDMS,isomer #17	CC(C)(C)[Si](C)(C)OC1C(CO)OC(OC2=CC=C(/C=C\C3=CC(O)=CC(O)=C3)C=C2)C(OC(=O)C2=CC(O)=C(O)C(O)=C2)C1O[Si](C)(C)C(C)(C)C	5847.7	Semi standard non polar	33892256
Resveratrol 4'-(2-galloylglucoside),2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC=C(/C=C\C3=CC(O)=CC(O)=C3)C=C2)C(OC(=O)C2=CC(O)=C(O)C(O[Si](C)(C)C(C)(C)C)=C2)C(O)C1O	5810.6	Semi standard non polar	33892256
Resveratrol 4'-(2-galloylglucoside),2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC=C(/C=C\C3=CC(O)=CC(O)=C3)C=C2)C(OC(=O)C2=CC(O)=C(O[Si](C)(C)C(C)(C)C)C(O)=C2)C(O)C1O	5736.5	Semi standard non polar	33892256
Resveratrol 4'-(2-galloylglucoside),2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC=C(/C=C\C3=CC(O)=CC(O)=C3)C=C2)C(OC(=O)C2=CC(O)=C(O)C(O)=C2)C(O[Si](C)(C)C(C)(C)C)C1O	5845.9	Semi standard non polar	33892256
Resveratrol 4'-(2-galloylglucoside),2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC=C(/C=C\C3=CC(O)=CC(O)=C3)C=C2)C(OC(=O)C2=CC(O)=C(O)C(O)=C2)C(O)C1O[Si](C)(C)C(C)(C)C	5837.1	Semi standard non polar	33892256
Resveratrol 4'-(2-galloylglucoside),2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC1=CC(/C=C\C2=CC=C(OC3OC(CO)C(O)C(O)C3OC(=O)C3=CC(O)=C(O)C(O)=C3)C=C2)=CC(O[Si](C)(C)C(C)(C)C)=C1	5790.3	Semi standard non polar	33892256
Resveratrol 4'-(2-galloylglucoside),2TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC1=CC(O)=CC(/C=C\C2=CC=C(OC3OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C3OC(=O)C3=CC(O)=C(O)C(O)=C3)C=C2)=C1	5806.6	Semi standard non polar	33892256
Resveratrol 4'-(2-galloylglucoside),2TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC1=CC(O)=CC(/C=C\C2=CC=C(OC3OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C3OC(=O)C3=CC(O)=C(O)C(O)=C3)C=C2)=C1	5822.0	Semi standard non polar	33892256
Resveratrol 4'-(2-galloylglucoside),2TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC1=CC(O)=CC(/C=C\C2=CC=C(OC3OC(CO)C(O)C(O)C3OC(=O)C3=CC(O)=C(O)C(O[Si](C)(C)C(C)(C)C)=C3)C=C2)=C1	5759.6	Semi standard non polar	33892256
Resveratrol 4'-(2-galloylglucoside),3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC=C(/C=C\C3=CC(O[Si](C)(C)C(C)(C)C)=CC(O[Si](C)(C)C(C)(C)C)=C3)C=C2)C(OC(=O)C2=CC(O)=C(O)C(O)=C2)C(O)C1O	5861.1	Semi standard non polar	33892256
Resveratrol 4'-(2-galloylglucoside),3TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC=C(/C=C\C3=CC(O)=CC(O)=C3)C=C2)C(OC(=O)C2=CC(O)=C(O[Si](C)(C)C(C)(C)C)C(O)=C2)C(O[Si](C)(C)C(C)(C)C)C1O	5785.0	Semi standard non polar	33892256
Resveratrol 4'-(2-galloylglucoside),3TBDMS,isomer #11	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC=C(/C=C\C3=CC(O)=CC(O)=C3)C=C2)C(OC(=O)C2=CC(O)=C(O[Si](C)(C)C(C)(C)C)C(O)=C2)C(O)C1O[Si](C)(C)C(C)(C)C	5780.2	Semi standard non polar	33892256
Resveratrol 4'-(2-galloylglucoside),3TBDMS,isomer #12	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC=C(/C=C\C3=CC(O)=CC(O)=C3)C=C2)C(OC(=O)C2=CC(O)=C(O)C(O)=C2)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	5932.6	Semi standard non polar	33892256
Resveratrol 4'-(2-galloylglucoside),3TBDMS,isomer #13	CC(C)(C)[Si](C)(C)OC1=CC(/C=C\C2=CC=C(OC3OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C3OC(=O)C3=CC(O)=C(O)C(O)=C3)C=C2)=CC(O[Si](C)(C)C(C)(C)C)=C1	5824.9	Semi standard non polar	33892256
Resveratrol 4'-(2-galloylglucoside),3TBDMS,isomer #14	CC(C)(C)[Si](C)(C)OC1=CC(/C=C\C2=CC=C(OC3OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C3OC(=O)C3=CC(O)=C(O)C(O)=C3)C=C2)=CC(O[Si](C)(C)C(C)(C)C)=C1	5846.4	Semi standard non polar	33892256
Resveratrol 4'-(2-galloylglucoside),3TBDMS,isomer #15	CC(C)(C)[Si](C)(C)OC1=CC(/C=C\C2=CC=C(OC3OC(CO)C(O)C(O)C3OC(=O)C3=CC(O)=C(O)C(O[Si](C)(C)C(C)(C)C)=C3)C=C2)=CC(O[Si](C)(C)C(C)(C)C)=C1	5804.6	Semi standard non polar	33892256
Resveratrol 4'-(2-galloylglucoside),3TBDMS,isomer #16	CC(C)(C)[Si](C)(C)OC1=CC(/C=C\C2=CC=C(OC3OC(CO)C(O)C(O)C3OC(=O)C3=CC(O)=C(O[Si](C)(C)C(C)(C)C)C(O)=C3)C=C2)=CC(O[Si](C)(C)C(C)(C)C)=C1	5802.0	Semi standard non polar	33892256
Resveratrol 4'-(2-galloylglucoside),3TBDMS,isomer #17	CC(C)(C)[Si](C)(C)OC1=CC(O)=CC(/C=C\C2=CC=C(OC3OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C3OC(=O)C3=CC(O)=C(O)C(O)=C3)C=C2)=C1	5861.9	Semi standard non polar	33892256
Resveratrol 4'-(2-galloylglucoside),3TBDMS,isomer #18	CC(C)(C)[Si](C)(C)OC1=CC(O)=CC(/C=C\C2=CC=C(OC3OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C3OC(=O)C3=CC(O)=C(O)C(O[Si](C)(C)C(C)(C)C)=C3)C=C2)=C1	5786.3	Semi standard non polar	33892256
Resveratrol 4'-(2-galloylglucoside),3TBDMS,isomer #19	CC(C)(C)[Si](C)(C)OC1=CC(O)=CC(/C=C\C2=CC=C(OC3OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C3OC(=O)C3=CC(O)=C(O[Si](C)(C)C(C)(C)C)C(O)=C3)C=C2)=C1	5761.7	Semi standard non polar	33892256
Resveratrol 4'-(2-galloylglucoside),3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC=C(/C=C\C3=CC(O)=CC(O[Si](C)(C)C(C)(C)C)=C3)C=C2)C(OC(=O)C2=CC(O)=C(O)C(O[Si](C)(C)C(C)(C)C)=C2)C(O)C1O	5806.9	Semi standard non polar	33892256
Resveratrol 4'-(2-galloylglucoside),3TBDMS,isomer #20	CC(C)(C)[Si](C)(C)OC1=CC(O)=CC(/C=C\C2=CC=C(OC3OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C3OC(=O)C3=CC(O)=C(O)C(O[Si](C)(C)C(C)(C)C)=C3)C=C2)=C1	5808.0	Semi standard non polar	33892256
Resveratrol 4'-(2-galloylglucoside),3TBDMS,isomer #21	CC(C)(C)[Si](C)(C)OC1=CC(O)=CC(/C=C\C2=CC=C(OC3OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C3OC(=O)C3=CC(O)=C(O[Si](C)(C)C(C)(C)C)C(O)=C3)C=C2)=C1	5783.1	Semi standard non polar	33892256
Resveratrol 4'-(2-galloylglucoside),3TBDMS,isomer #22	CC(C)(C)[Si](C)(C)OC1=CC(O)=CC(/C=C\C2=CC=C(OC3OC(CO)C(O)C(O)C3OC(=O)C3=CC(O[Si](C)(C)C(C)(C)C)=C(O)C(O[Si](C)(C)C(C)(C)C)=C3)C=C2)=C1	5817.5	Semi standard non polar	33892256
Resveratrol 4'-(2-galloylglucoside),3TBDMS,isomer #23	CC(C)(C)[Si](C)(C)OC1=CC(O)=CC(/C=C\C2=CC=C(OC3OC(CO)C(O)C(O)C3OC(=O)C3=CC(O)=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C3)C=C2)=C1	5755.2	Semi standard non polar	33892256
Resveratrol 4'-(2-galloylglucoside),3TBDMS,isomer #24	CC(C)(C)[Si](C)(C)OC1=CC(C(=O)OC2C(OC3=CC=C(/C=C\C4=CC(O)=CC(O)=C4)C=C3)OC(CO)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)=CC(O)=C1O	5834.6	Semi standard non polar	33892256
Resveratrol 4'-(2-galloylglucoside),3TBDMS,isomer #25	CC(C)(C)[Si](C)(C)OC1=CC(C(=O)OC2C(OC3=CC=C(/C=C\C4=CC(O)=CC(O)=C4)C=C3)OC(CO)C(O[Si](C)(C)C(C)(C)C)C2O)=CC(O[Si](C)(C)C(C)(C)C)=C1O	5814.1	Semi standard non polar	33892256
Resveratrol 4'-(2-galloylglucoside),3TBDMS,isomer #26	CC(C)(C)[Si](C)(C)OC1=CC(C(=O)OC2C(OC3=CC=C(/C=C\C4=CC(O)=CC(O)=C4)C=C3)OC(CO)C(O[Si](C)(C)C(C)(C)C)C2O)=CC(O)=C1O[Si](C)(C)C(C)(C)C	5751.3	Semi standard non polar	33892256
Resveratrol 4'-(2-galloylglucoside),3TBDMS,isomer #27	CC(C)(C)[Si](C)(C)OC1=CC(C(=O)OC2C(OC3=CC=C(/C=C\C4=CC(O)=CC(O)=C4)C=C3)OC(CO)C(O)C2O[Si](C)(C)C(C)(C)C)=CC(O[Si](C)(C)C(C)(C)C)=C1O	5834.2	Semi standard non polar	33892256
Resveratrol 4'-(2-galloylglucoside),3TBDMS,isomer #28	CC(C)(C)[Si](C)(C)OC1=CC(C(=O)OC2C(OC3=CC=C(/C=C\C4=CC(O)=CC(O)=C4)C=C3)OC(CO)C(O)C2O[Si](C)(C)C(C)(C)C)=CC(O)=C1O[Si](C)(C)C(C)(C)C	5769.9	Semi standard non polar	33892256
Resveratrol 4'-(2-galloylglucoside),3TBDMS,isomer #29	CC(C)(C)[Si](C)(C)OC1=CC(C(=O)OC2C(OC3=CC=C(/C=C\C4=CC(O)=CC(O)=C4)C=C3)OC(CO)C(O)C2O)=CC(O[Si](C)(C)C(C)(C)C)=C1O[Si](C)(C)C(C)(C)C	5786.4	Semi standard non polar	33892256
Resveratrol 4'-(2-galloylglucoside),3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC=C(/C=C\C3=CC(O)=CC(O[Si](C)(C)C(C)(C)C)=C3)C=C2)C(OC(=O)C2=CC(O)=C(O[Si](C)(C)C(C)(C)C)C(O)=C2)C(O)C1O	5774.2	Semi standard non polar	33892256
Resveratrol 4'-(2-galloylglucoside),3TBDMS,isomer #30	CC(C)(C)[Si](C)(C)OC1=C(O)C=C(C(=O)OC2C(OC3=CC=C(/C=C\C4=CC(O)=CC(O)=C4)C=C3)OC(CO)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)C=C1O	5783.6	Semi standard non polar	33892256
Resveratrol 4'-(2-galloylglucoside),3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC=C(/C=C\C3=CC(O)=CC(O[Si](C)(C)C(C)(C)C)=C3)C=C2)C(OC(=O)C2=CC(O)=C(O)C(O)=C2)C(O[Si](C)(C)C(C)(C)C)C1O	5868.4	Semi standard non polar	33892256
Resveratrol 4'-(2-galloylglucoside),3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC=C(/C=C\C3=CC(O)=CC(O[Si](C)(C)C(C)(C)C)=C3)C=C2)C(OC(=O)C2=CC(O)=C(O)C(O)=C2)C(O)C1O[Si](C)(C)C(C)(C)C	5871.7	Semi standard non polar	33892256
Resveratrol 4'-(2-galloylglucoside),3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC=C(/C=C\C3=CC(O)=CC(O)=C3)C=C2)C(OC(=O)C2=CC(O[Si](C)(C)C(C)(C)C)=C(O)C(O[Si](C)(C)C(C)(C)C)=C2)C(O)C1O	5844.0	Semi standard non polar	33892256
Resveratrol 4'-(2-galloylglucoside),3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC=C(/C=C\C3=CC(O)=CC(O)=C3)C=C2)C(OC(=O)C2=CC(O)=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C2)C(O)C1O	5777.2	Semi standard non polar	33892256
Resveratrol 4'-(2-galloylglucoside),3TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC=C(/C=C\C3=CC(O)=CC(O)=C3)C=C2)C(OC(=O)C2=CC(O)=C(O)C(O[Si](C)(C)C(C)(C)C)=C2)C(O[Si](C)(C)C(C)(C)C)C1O	5847.5	Semi standard non polar	33892256
Resveratrol 4'-(2-galloylglucoside),3TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC=C(/C=C\C3=CC(O)=CC(O)=C3)C=C2)C(OC(=O)C2=CC(O)=C(O)C(O[Si](C)(C)C(C)(C)C)=C2)C(O)C1O[Si](C)(C)C(C)(C)C	5847.0	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 - Resveratrol 4'-(2-galloylglucoside) GC-MS (Non-derivatized) - 70eV, Positive	splash10-00b9-9684130000-a8f7c3d7e8e8c4efa50f	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Resveratrol 4'-(2-galloylglucoside) GC-MS (2 TMS) - 70eV, Positive	splash10-0fk9-3922014000-d43c8f9104102348b1b7	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Resveratrol 4'-(2-galloylglucoside) GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Resveratrol 4'-(2-galloylglucoside) GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Resveratrol 4'-(2-galloylglucoside) GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Resveratrol 4'-(2-galloylglucoside) GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Resveratrol 4'-(2-galloylglucoside) GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Resveratrol 4'-(2-galloylglucoside) GC-MS (TMS_1_6) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Resveratrol 4'-(2-galloylglucoside) GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Resveratrol 4'-(2-galloylglucoside) GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Resveratrol 4'-(2-galloylglucoside) GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Resveratrol 4'-(2-galloylglucoside) GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Resveratrol 4'-(2-galloylglucoside) GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Resveratrol 4'-(2-galloylglucoside) GC-MS (TMS_2_7) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Resveratrol 4'-(2-galloylglucoside) GC-MS (TMS_2_8) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Resveratrol 4'-(2-galloylglucoside) GC-MS (TMS_2_9) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Resveratrol 4'-(2-galloylglucoside) GC-MS (TMS_2_10) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Resveratrol 4'-(2-galloylglucoside) GC-MS (TMS_2_11) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Resveratrol 4'-(2-galloylglucoside) GC-MS (TMS_2_12) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Resveratrol 4'-(2-galloylglucoside) GC-MS (TMS_2_13) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Resveratrol 4'-(2-galloylglucoside) GC-MS (TMS_2_14) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Resveratrol 4'-(2-galloylglucoside) GC-MS (TMS_2_15) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Resveratrol 4'-(2-galloylglucoside) GC-MS (TMS_2_16) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Resveratrol 4'-(2-galloylglucoside) GC-MS (TMS_2_17) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Resveratrol 4'-(2-galloylglucoside) GC-MS (TMS_3_1) - 70eV, Positive	Not Available	2021-10-13	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 - Resveratrol 4'-(2-galloylglucoside) 10V, Negative-QTOF	splash10-00vl-0694070000-9291458da8d8c5fea348	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Resveratrol 4'-(2-galloylglucoside) 20V, Negative-QTOF	splash10-004i-0892010000-b041e3d4fb0e603a98f7	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Resveratrol 4'-(2-galloylglucoside) 40V, Negative-QTOF	splash10-004i-2940000000-93c11840d6f3e71cb380	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Resveratrol 4'-(2-galloylglucoside) 10V, Negative-QTOF	splash10-0006-0201190000-c6bfd09115451023333c	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Resveratrol 4'-(2-galloylglucoside) 20V, Negative-QTOF	splash10-004i-1890720000-2870996045168e894658	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Resveratrol 4'-(2-galloylglucoside) 40V, Negative-QTOF	splash10-00or-1920000000-e704d181359697c6f04c	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Resveratrol 4'-(2-galloylglucoside) 10V, Positive-QTOF	splash10-004i-0493040000-aef7084596c1ca88a176	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Resveratrol 4'-(2-galloylglucoside) 20V, Positive-QTOF	splash10-004i-0390000000-de6197014c0eb7f1a136	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Resveratrol 4'-(2-galloylglucoside) 40V, Positive-QTOF	splash10-0h00-1970000000-f7382dc53f7ae1f01bfa	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Resveratrol 4'-(2-galloylglucoside) 10V, Positive-QTOF	splash10-0002-0092000000-18d6f0320b13b7e3742d	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Resveratrol 4'-(2-galloylglucoside) 20V, Positive-QTOF	splash10-0g2d-0651950000-cddea62fc222462a453f	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Resveratrol 4'-(2-galloylglucoside) 40V, Positive-QTOF	splash10-0ufr-4930100000-03fa0fcf1f1ad4eb0b8b	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

FDB018896

KNApSAcK ID

C00056829

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

131752611

PDB ID

Not Available

ChEBI ID

176221

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 Resveratrol 4'-(2-galloylglucoside) (HMDB0039341)

MOL for HMDB0039341 (Resveratrol 4'-(2-galloylglucoside))

3D MOL for HMDB0039341 (Resveratrol 4'-(2-galloylglucoside))

3D SDF for HMDB0039341 (Resveratrol 4'-(2-galloylglucoside))

3D-SDF for HMDB0039341 (Resveratrol 4'-(2-galloylglucoside))

PDB for HMDB0039341 (Resveratrol 4'-(2-galloylglucoside))

3D PDB for HMDB0039341 (Resveratrol 4'-(2-galloylglucoside))

SMILES for HMDB0039341 (Resveratrol 4'-(2-galloylglucoside))

INCHI for HMDB0039341 (Resveratrol 4'-(2-galloylglucoside))

Structure for HMDB0039341 (Resveratrol 4'-(2-galloylglucoside))

3D Structure for HMDB0039341 (Resveratrol 4'-(2-galloylglucoside))

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra