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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 00:33:40 UTC

Update Date

2022-03-07 02:56:06 UTC

HMDB ID

HMDB0039190

Secondary Accession Numbers

HMDB39190

Metabolite Identification

Common Name

2-O-(4-Hydroxycinnamoyl)-1-O-galloyl-beta-D-glucopyranoside

Description

2-O-(4-Hydroxycinnamoyl)-1-O-galloyl-beta-D-glucopyranoside belongs to the class of organic compounds known as tannins. These are naturally occurring polyphenols which be categorized into four main classes: hydrolyzable tannin (based on ellagic acid or gallic acid), condensed tannins (made of oligomeric or polymeric proanthocyanidins), complex tannins (made of a catechin bound to a gallotannin or elagitannin), and phlorotannins (oligomers of phloroglucinol). 2-O-(4-Hydroxycinnamoyl)-1-O-galloyl-beta-D-glucopyranoside has been detected, but not quantified in, green vegetables. This could make 2-O-(4-hydroxycinnamoyl)-1-O-galloyl-beta-D-glucopyranoside a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on 2-O-(4-Hydroxycinnamoyl)-1-O-galloyl-beta-D-glucopyranoside.

Structure

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


  Mrv0541 05061310552D          

 34 36  0  0  0  0            999 V2000
    5.0013   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -1.6500    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
   10.0026   -6.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -6.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0
  5  2  2  0  0  0  0
  6  3  2  0  0  0  0
 10  1  2  0  0  0  0
 10  2  1  0  0  0  0
 10  3  1  0  0  0  0
 11  7  2  0  0  0  0
 11  8  1  0  0  0  0
 12  4  2  0  0  0  0
 12  5  1  0  0  0  0
 13  7  1  0  0  0  0
 14  8  2  0  0  0  0
 15  9  1  0  0  0  0
 16  6  1  0  0  0  0
 17 13  2  0  0  0  0
 17 14  1  0  0  0  0
 18 15  1  0  0  0  0
 19 18  1  0  0  0  0
 20 19  1  0  0  0  0
 21 11  1  0  0  0  0
 22 20  1  0  0  0  0
 23  9  1  0  0  0  0
 24 12  1  0  0  0  0
 25 13  1  0  0  0  0
 26 14  1  0  0  0  0
 27 16  2  0  0  0  0
 28 17  1  0  0  0  0
 29 18  1  0  0  0  0
 30 19  1  0  0  0  0
 31 21  2  0  0  0  0
 32 15  1  0  0  0  0
 32 22  1  0  0  0  0
 33 16  1  0  0  0  0
 33 20  1  0  0  0  0
 34 21  1  0  0  0  0
 34 22  1  0  0  0  0
M  END

HMDB0039190
     RDKit          3D
2-O-(4-Hydroxycinnamoyl)-1-O-galloyl-beta-D-glucopyranoside
 56 58  0  0  0  0  0  0  0  0999 V2000
    2.3976    0.3131   -0.1765 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6755   -0.5669    0.2971 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7042   -1.9806    0.2618 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5427   -2.7192   -0.3699 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6270   -2.2821   -1.1984 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7265   -1.1918   -1.9915 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9186   -0.8756   -2.6128 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0628   -1.6252   -2.4803 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2472   -1.2853   -3.1150 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9636   -2.7418   -1.6743 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8070   -3.0729   -1.0525 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5965    0.0069    1.0254 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4588    1.3786    1.1320 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8392    1.7590    0.4060 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7443    0.6709    0.4202 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2645    0.1844   -0.7432 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9434    0.6996   -1.8418 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2091   -0.9486   -0.7443 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5688   -1.5209    0.4531 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4557   -2.5868    0.4738 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8649   -3.2138    1.6323 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9761   -3.0700   -0.7235 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8771   -4.1487   -0.7387 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6267   -2.5086   -1.9333 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1605   -3.0101   -3.1117 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7320   -1.4376   -1.9177 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4464    2.7963    1.1083 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4961    3.8060    1.2483 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1604    5.1512    1.4211 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9305    5.3709    0.2757 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3519    3.4225    2.4407 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1126    3.9839    3.6124 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4575    1.8936    2.5488 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5701    1.3904    3.3077 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8988   -2.5415    0.8578 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4256   -3.8565   -0.2853 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8301   -0.6165   -2.1986 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9126    0.0281   -3.2360 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9369   -0.6702   -2.6568 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8720   -3.3481   -1.5637 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7763   -3.9696   -0.4216 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2595    1.9211    0.6013 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6301    2.1325   -0.6157 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1671   -1.1503    1.3979 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5700   -2.9687    2.5538 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1544   -4.5839    0.1336 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9002   -2.5943   -3.9947 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4446   -0.9832   -2.8501 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1063    3.8294    0.3198 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3763    5.9345    1.4225 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7731    5.2201    2.3191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8859    5.4634    0.4609 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3655    3.8317    2.2486 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6026    4.3869    4.1709 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4685    1.7020    2.9615 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1118    0.7924    2.7354 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  8 10  1  0
 10 11  2  0
  2 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 20 22  2  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 24 26  2  0
 14 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 28 31  1  0
 31 32  1  0
 31 33  1  0
 33 34  1  0
 11  5  1  0
 33 13  1  0
 26 18  1  0
  3 35  1  0
  4 36  1  0
  6 37  1  0
  7 38  1  0
  9 39  1  0
 10 40  1  0
 11 41  1  0
 13 42  1  0
 14 43  1  0
 19 44  1  0
 21 45  1  0
 23 46  1  0
 25 47  1  0
 26 48  1  0
 28 49  1  0
 29 50  1  0
 29 51  1  0
 30 52  1  0
 31 53  1  0
 32 54  1  0
 33 55  1  0
 34 56  1  0
M  END


  Mrv0541 05061310552D          

 34 36  0  0  0  0            999 V2000
    5.0013   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -1.6500    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
   10.0026   -6.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -6.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0
  5  2  2  0  0  0  0
  6  3  2  0  0  0  0
 10  1  2  0  0  0  0
 10  2  1  0  0  0  0
 10  3  1  0  0  0  0
 11  7  2  0  0  0  0
 11  8  1  0  0  0  0
 12  4  2  0  0  0  0
 12  5  1  0  0  0  0
 13  7  1  0  0  0  0
 14  8  2  0  0  0  0
 15  9  1  0  0  0  0
 16  6  1  0  0  0  0
 17 13  2  0  0  0  0
 17 14  1  0  0  0  0
 18 15  1  0  0  0  0
 19 18  1  0  0  0  0
 20 19  1  0  0  0  0
 21 11  1  0  0  0  0
 22 20  1  0  0  0  0
 23  9  1  0  0  0  0
 24 12  1  0  0  0  0
 25 13  1  0  0  0  0
 26 14  1  0  0  0  0
 27 16  2  0  0  0  0
 28 17  1  0  0  0  0
 29 18  1  0  0  0  0
 30 19  1  0  0  0  0
 31 21  2  0  0  0  0
 32 15  1  0  0  0  0
 32 22  1  0  0  0  0
 33 16  1  0  0  0  0
 33 20  1  0  0  0  0
 34 21  1  0  0  0  0
 34 22  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0039190

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C22H22O12/c23-9-15-18(29)19(30)20(33-16(27)6-3-10-1-4-12(24)5-2-10)22(32-15)34-21(31)11-7-13(25)17(28)14(26)8-11/h1-8,15,18-20,22-26,28-30H,9H2/b6-3-

> <INCHI_KEY>
SWCFDHFIUQJCLJ-UTCJRWHESA-N

> <FORMULA>
C22H22O12

> <MOLECULAR_WEIGHT>
478.4029

> <EXACT_MASS>
478.111126168

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_AVERAGE_POLARIZABILITY>
46.12641001116632

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2Z)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}oxan-2-yl 3,4,5-trihydroxybenzoate

> <ALOGPS_LOGP>
1.21

> <JCHEM_LOGP>
1.3823900619999998

> <ALOGPS_LOGS>
-2.73

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.413302118395837

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.062207412555228

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9810944718763572

> <JCHEM_POLAR_SURFACE_AREA>
203.43999999999997

> <JCHEM_REFRACTIVITY>
113.23669999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.93e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2Z)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}oxan-2-yl 3,4,5-trihydroxybenzoate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0039190
     RDKit          3D
2-O-(4-Hydroxycinnamoyl)-1-O-galloyl-beta-D-glucopyranoside
 56 58  0  0  0  0  0  0  0  0999 V2000
    2.3976    0.3131   -0.1765 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6755   -0.5669    0.2971 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7042   -1.9806    0.2618 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5427   -2.7192   -0.3699 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6270   -2.2821   -1.1984 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7265   -1.1918   -1.9915 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9186   -0.8756   -2.6128 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0628   -1.6252   -2.4803 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2472   -1.2853   -3.1150 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9636   -2.7418   -1.6743 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8070   -3.0729   -1.0525 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5965    0.0069    1.0254 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4588    1.3786    1.1320 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8392    1.7590    0.4060 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7443    0.6709    0.4202 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2645    0.1844   -0.7432 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9434    0.6996   -1.8418 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2091   -0.9486   -0.7443 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5688   -1.5209    0.4531 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4557   -2.5868    0.4738 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8649   -3.2138    1.6323 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9761   -3.0700   -0.7235 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8771   -4.1487   -0.7387 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6267   -2.5086   -1.9333 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1605   -3.0101   -3.1117 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7320   -1.4376   -1.9177 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4464    2.7963    1.1083 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4961    3.8060    1.2483 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1604    5.1512    1.4211 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9305    5.3709    0.2757 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3519    3.4225    2.4407 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1126    3.9839    3.6124 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4575    1.8936    2.5488 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5701    1.3904    3.3077 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8988   -2.5415    0.8578 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4256   -3.8565   -0.2853 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8301   -0.6165   -2.1986 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9126    0.0281   -3.2360 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9369   -0.6702   -2.6568 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8720   -3.3481   -1.5637 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7763   -3.9696   -0.4216 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2595    1.9211    0.6013 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6301    2.1325   -0.6157 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1671   -1.1503    1.3979 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5700   -2.9687    2.5538 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1544   -4.5839    0.1336 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9002   -2.5943   -3.9947 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4446   -0.9832   -2.8501 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1063    3.8294    0.3198 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3763    5.9345    1.4225 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7731    5.2201    2.3191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8859    5.4634    0.4609 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3655    3.8317    2.2486 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6026    4.3869    4.1709 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4685    1.7020    2.9615 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1118    0.7924    2.7354 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  8 10  1  0
 10 11  2  0
  2 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 20 22  2  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 24 26  2  0
 14 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 28 31  1  0
 31 32  1  0
 31 33  1  0
 33 34  1  0
 11  5  1  0
 33 13  1  0
 26 18  1  0
  3 35  1  0
  4 36  1  0
  6 37  1  0
  7 38  1  0
  9 39  1  0
 10 40  1  0
 11 41  1  0
 13 42  1  0
 14 43  1  0
 19 44  1  0
 21 45  1  0
 23 46  1  0
 25 47  1  0
 26 48  1  0
 28 49  1  0
 29 50  1  0
 29 51  1  0
 30 52  1  0
 31 53  1  0
 32 54  1  0
 33 55  1  0
 34 56  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       9.336  -2.310   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       8.002  -4.620   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       9.336  -0.770   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       9.336  -5.390   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      17.338 -10.010   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      14.671 -10.010   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      17.338  -2.310   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       8.002  -3.080   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      16.004  -9.240   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       8.002   0.000   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      17.338 -11.550   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      14.671 -11.550   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      16.004  -3.080   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      10.669  -4.620   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      16.004 -12.320   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      14.671  -2.310   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      13.337  -3.080   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      13.337  -4.620   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      16.004  -7.700   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      14.671  -5.390   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      18.672  -3.080   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0       8.002   1.540   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0      18.672 -12.320   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0      13.337 -12.320   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0      10.669  -3.080   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0      16.004 -13.860   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0      14.671  -0.770   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0      12.003  -2.310   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0      17.338  -6.930   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0      16.004  -4.620   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0      12.003  -5.390   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0      14.671  -6.930   0.000  0.00  0.00           O+0
CONECT    1    4   10                                                       
CONECT    2    5   10                                                       
CONECT    3    6   10                                                       
CONECT    4    1   12                                                       
CONECT    5    2   12                                                       
CONECT    6    3   16                                                       
CONECT    7   11   13                                                       
CONECT    8   11   14                                                       
CONECT    9   15   23                                                       
CONECT   10    1    2    3                                                  
CONECT   11    7    8   21                                                  
CONECT   12    4    5   24                                                  
CONECT   13    7   17   25                                                  
CONECT   14    8   17   26                                                  
CONECT   15    9   18   32                                                  
CONECT   16    6   27   33                                                  
CONECT   17   13   14   28                                                  
CONECT   18   15   19   29                                                  
CONECT   19   18   20   30                                                  
CONECT   20   19   22   33                                                  
CONECT   21   11   31   34                                                  
CONECT   22   20   32   34                                                  
CONECT   23    9                                                            
CONECT   24   12                                                            
CONECT   25   13                                                            
CONECT   26   14                                                            
CONECT   27   16                                                            
CONECT   28   17                                                            
CONECT   29   18                                                            
CONECT   30   19                                                            
CONECT   31   21                                                            
CONECT   32   15   22                                                       
CONECT   33   16   20                                                       
CONECT   34   21   22                                                       
MASTER        0    0    0    0    0    0    0    0   34    0   72    0
END

COMPND    HMDB0039190
HETATM    1  O1  UNL     1       2.398   0.313  -0.177  1.00  0.00           O  
HETATM    2  C1  UNL     1       1.675  -0.567   0.297  1.00  0.00           C  
HETATM    3  C2  UNL     1       1.704  -1.981   0.262  1.00  0.00           C  
HETATM    4  C3  UNL     1       2.543  -2.719  -0.370  1.00  0.00           C  
HETATM    5  C4  UNL     1       3.627  -2.282  -1.198  1.00  0.00           C  
HETATM    6  C5  UNL     1       3.726  -1.192  -1.992  1.00  0.00           C  
HETATM    7  C6  UNL     1       4.919  -0.876  -2.613  1.00  0.00           C  
HETATM    8  C7  UNL     1       6.063  -1.625  -2.480  1.00  0.00           C  
HETATM    9  O2  UNL     1       7.247  -1.285  -3.115  1.00  0.00           O  
HETATM   10  C8  UNL     1       5.964  -2.742  -1.674  1.00  0.00           C  
HETATM   11  C9  UNL     1       4.807  -3.073  -1.053  1.00  0.00           C  
HETATM   12  O3  UNL     1       0.597   0.007   1.025  1.00  0.00           O  
HETATM   13  C10 UNL     1       0.459   1.379   1.132  1.00  0.00           C  
HETATM   14  C11 UNL     1      -0.839   1.759   0.406  1.00  0.00           C  
HETATM   15  O4  UNL     1      -1.744   0.671   0.420  1.00  0.00           O  
HETATM   16  C12 UNL     1      -2.264   0.184  -0.743  1.00  0.00           C  
HETATM   17  O5  UNL     1      -1.943   0.700  -1.842  1.00  0.00           O  
HETATM   18  C13 UNL     1      -3.209  -0.949  -0.744  1.00  0.00           C  
HETATM   19  C14 UNL     1      -3.569  -1.521   0.453  1.00  0.00           C  
HETATM   20  C15 UNL     1      -4.456  -2.587   0.474  1.00  0.00           C  
HETATM   21  O6  UNL     1      -4.865  -3.214   1.632  1.00  0.00           O  
HETATM   22  C16 UNL     1      -4.976  -3.070  -0.724  1.00  0.00           C  
HETATM   23  O7  UNL     1      -5.877  -4.149  -0.739  1.00  0.00           O  
HETATM   24  C17 UNL     1      -4.627  -2.509  -1.933  1.00  0.00           C  
HETATM   25  O8  UNL     1      -5.161  -3.010  -3.112  1.00  0.00           O  
HETATM   26  C18 UNL     1      -3.732  -1.438  -1.918  1.00  0.00           C  
HETATM   27  O9  UNL     1      -1.446   2.796   1.108  1.00  0.00           O  
HETATM   28  C19 UNL     1      -0.496   3.806   1.248  1.00  0.00           C  
HETATM   29  C20 UNL     1      -1.160   5.151   1.421  1.00  0.00           C  
HETATM   30  O10 UNL     1      -1.930   5.371   0.276  1.00  0.00           O  
HETATM   31  C21 UNL     1       0.352   3.423   2.441  1.00  0.00           C  
HETATM   32  O11 UNL     1      -0.113   3.984   3.612  1.00  0.00           O  
HETATM   33  C22 UNL     1       0.458   1.894   2.549  1.00  0.00           C  
HETATM   34  O12 UNL     1      -0.570   1.390   3.308  1.00  0.00           O  
HETATM   35  H1  UNL     1       0.899  -2.541   0.858  1.00  0.00           H  
HETATM   36  H2  UNL     1       2.426  -3.856  -0.285  1.00  0.00           H  
HETATM   37  H3  UNL     1       2.830  -0.616  -2.199  1.00  0.00           H  
HETATM   38  H4  UNL     1       4.913   0.028  -3.236  1.00  0.00           H  
HETATM   39  H5  UNL     1       7.937  -0.670  -2.657  1.00  0.00           H  
HETATM   40  H6  UNL     1       6.872  -3.348  -1.564  1.00  0.00           H  
HETATM   41  H7  UNL     1       4.776  -3.970  -0.422  1.00  0.00           H  
HETATM   42  H8  UNL     1       1.259   1.921   0.601  1.00  0.00           H  
HETATM   43  H9  UNL     1      -0.630   2.132  -0.616  1.00  0.00           H  
HETATM   44  H10 UNL     1      -3.167  -1.150   1.398  1.00  0.00           H  
HETATM   45  H11 UNL     1      -4.570  -2.969   2.554  1.00  0.00           H  
HETATM   46  H12 UNL     1      -6.154  -4.584   0.134  1.00  0.00           H  
HETATM   47  H13 UNL     1      -4.900  -2.594  -3.995  1.00  0.00           H  
HETATM   48  H14 UNL     1      -3.445  -0.983  -2.850  1.00  0.00           H  
HETATM   49  H15 UNL     1       0.106   3.829   0.320  1.00  0.00           H  
HETATM   50  H16 UNL     1      -0.376   5.935   1.422  1.00  0.00           H  
HETATM   51  H17 UNL     1      -1.773   5.220   2.319  1.00  0.00           H  
HETATM   52  H18 UNL     1      -2.886   5.463   0.461  1.00  0.00           H  
HETATM   53  H19 UNL     1       1.366   3.832   2.249  1.00  0.00           H  
HETATM   54  H20 UNL     1       0.603   4.387   4.171  1.00  0.00           H  
HETATM   55  H21 UNL     1       1.469   1.702   2.962  1.00  0.00           H  
HETATM   56  H22 UNL     1      -1.112   0.792   2.735  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3   12
CONECT    3    4    4   35
CONECT    4    5   36
CONECT    5    6    6   11
CONECT    6    7   37
CONECT    7    8    8   38
CONECT    8    9   10
CONECT    9   39
CONECT   10   11   11   40
CONECT   11   41
CONECT   12   13
CONECT   13   14   33   42
CONECT   14   15   27   43
CONECT   15   16
CONECT   16   17   17   18
CONECT   18   19   19   26
CONECT   19   20   44
CONECT   20   21   22   22
CONECT   21   45
CONECT   22   23   24
CONECT   23   46
CONECT   24   25   26   26
CONECT   25   47
CONECT   26   48
CONECT   27   28
CONECT   28   29   31   49
CONECT   29   30   50   51
CONECT   30   52
CONECT   31   32   33   53
CONECT   32   54
CONECT   33   34   55
CONECT   34   56
END

HMDB0039190
     RDKit          3D
2-O-(4-Hydroxycinnamoyl)-1-O-galloyl-beta-D-glucopyranoside
 56 58  0  0  0  0  0  0  0  0999 V2000
    2.3976    0.3131   -0.1765 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6755   -0.5669    0.2971 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7042   -1.9806    0.2618 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5427   -2.7192   -0.3699 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6270   -2.2821   -1.1984 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7265   -1.1918   -1.9915 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9186   -0.8756   -2.6128 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0628   -1.6252   -2.4803 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2472   -1.2853   -3.1150 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9636   -2.7418   -1.6743 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8070   -3.0729   -1.0525 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5965    0.0069    1.0254 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4588    1.3786    1.1320 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8392    1.7590    0.4060 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7443    0.6709    0.4202 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2645    0.1844   -0.7432 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9434    0.6996   -1.8418 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2091   -0.9486   -0.7443 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5688   -1.5209    0.4531 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4557   -2.5868    0.4738 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8649   -3.2138    1.6323 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9761   -3.0700   -0.7235 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8771   -4.1487   -0.7387 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6267   -2.5086   -1.9333 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1605   -3.0101   -3.1117 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7320   -1.4376   -1.9177 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4464    2.7963    1.1083 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4961    3.8060    1.2483 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1604    5.1512    1.4211 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9305    5.3709    0.2757 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3519    3.4225    2.4407 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1126    3.9839    3.6124 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4575    1.8936    2.5488 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5701    1.3904    3.3077 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8988   -2.5415    0.8578 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4256   -3.8565   -0.2853 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8301   -0.6165   -2.1986 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9126    0.0281   -3.2360 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9369   -0.6702   -2.6568 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8720   -3.3481   -1.5637 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7763   -3.9696   -0.4216 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2595    1.9211    0.6013 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6301    2.1325   -0.6157 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1671   -1.1503    1.3979 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5700   -2.9687    2.5538 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1544   -4.5839    0.1336 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9002   -2.5943   -3.9947 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4446   -0.9832   -2.8501 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1063    3.8294    0.3198 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3763    5.9345    1.4225 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7731    5.2201    2.3191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8859    5.4634    0.4609 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3655    3.8317    2.2486 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6026    4.3869    4.1709 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4685    1.7020    2.9615 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1118    0.7924    2.7354 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  8 10  1  0
 10 11  2  0
  2 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 20 22  2  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 24 26  2  0
 14 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 28 31  1  0
 31 32  1  0
 31 33  1  0
 33 34  1  0
 11  5  1  0
 33 13  1  0
 26 18  1  0
  3 35  1  0
  4 36  1  0
  6 37  1  0
  7 38  1  0
  9 39  1  0
 10 40  1  0
 11 41  1  0
 13 42  1  0
 14 43  1  0
 19 44  1  0
 21 45  1  0
 23 46  1  0
 25 47  1  0
 26 48  1  0
 28 49  1  0
 29 50  1  0
 29 51  1  0
 30 52  1  0
 31 53  1  0
 32 54  1  0
 33 55  1  0
 34 56  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
2-O-(4-Hydroxycinnamoyl)-1-O-galloyl-b-D-glucopyranoside	Generator
2-O-(4-Hydroxycinnamoyl)-1-O-galloyl-β-D-glucopyranoside	Generator
4,5-Dihydroxy-6-(hydroxymethyl)-3-{[(2Z)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}oxan-2-yl 3,4,5-trihydroxybenzoic acid	Generator

Chemical Formula

C₂₂H₂₂O₁₂

Average Molecular Weight

478.4029

Monoisotopic Molecular Weight

478.111126168

IUPAC Name

4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2Z)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}oxan-2-yl 3,4,5-trihydroxybenzoate

Traditional Name

4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2Z)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}oxan-2-yl 3,4,5-trihydroxybenzoate

CAS Registry Number

94356-18-0

SMILES

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

InChI Identifier

InChI=1S/C22H22O12/c23-9-15-18(29)19(30)20(33-16(27)6-3-10-1-4-12(24)5-2-10)22(32-15)34-21(31)11-7-13(25)17(28)14(26)8-11/h1-8,15,18-20,22-26,28-30H,9H2/b6-3-

InChI Key

SWCFDHFIUQJCLJ-UTCJRWHESA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as tannins. These are naturally occurring polyphenols which be categorized into four main classes: Hydrolyzable tannin (based on ellagic acid or gallic acid), condensed tannins (made of oligomeric or polymeric proanthocyanidins), complex tannins (made of a catechin bound to a gallotannin or elagitannin), and phlorotannins (oligomers of phloroglucinol).

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Tannins

Sub Class

Not Available

Direct Parent

Tannins

Alternative Parents

Substituents

Tannin
Galloyl ester
Tetracarboxylic acid or derivatives
Gallic acid or derivatives
P-hydroxybenzoic acid alkyl ester
M-hydroxybenzoic acid ester
P-hydroxybenzoic acid ester
Benzoate ester
Benzenetriol
Benzoic acid or derivatives
Pyrogallol derivative
Benzoyl
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Phenol
Monosaccharide
Monocyclic benzene moiety
Benzenoid
Oxane
Carboxylic acid ester
Secondary alcohol
Acetal
Oxacycle
Organoheterocyclic compound
Carboxylic acid derivative
Polyol
Hydrocarbon derivative
Alcohol
Organic oxygen compound
Organic oxide
Organooxygen compound
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0039190)
Cytoplasm (HMDB: HMDB0039190)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0039190)

Source

Exogenous

Food

Food (HMDB: HMDB0039190)

Vegetable

Leaf vegetable

Green vegetables (FooDB: FOOD00872)

Endogenous

Plant

Plant (HMDB: HMDB0039190)

Not Available

Nutrient (HMDB: HMDB0039190)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	181 - 183 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.89 g/L	ALOGPS
logP	1.21	ALOGPS
logP	1.38	ChemAxon
logS	-2.7	ALOGPS
pKa (Strongest Acidic)	8.06	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	203.44 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	113.24 m³·mol⁻¹	ChemAxon
Polarizability	46.13 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	Yes	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]+	201.336	30932474
DeepCCS	[M-H]-	198.94	30932474
DeepCCS	[M-2H]-	231.823	30932474
DeepCCS	[M+Na]+	207.248	30932474
AllCCS	[M+H]+	207.7	32859911
AllCCS	[M+H-H2O]+	205.7	32859911
AllCCS	[M+NH4]+	209.5	32859911
AllCCS	[M+Na]+	210.0	32859911
AllCCS	[M-H]-	201.4	32859911
AllCCS	[M+Na-2H]-	202.1	32859911
AllCCS	[M+HCOO]-	202.9	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
2-O-(4-Hydroxycinnamoyl)-1-O-galloyl-beta-D-glucopyranoside	OCC1OC(OC(=O)C2=CC(O)=C(O)C(O)=C2)C(OC(=O)\C=C/C2=CC=C(O)C=C2)C(O)C1O	6417.5	Standard polar	33892256
2-O-(4-Hydroxycinnamoyl)-1-O-galloyl-beta-D-glucopyranoside	OCC1OC(OC(=O)C2=CC(O)=C(O)C(O)=C2)C(OC(=O)\C=C/C2=CC=C(O)C=C2)C(O)C1O	4585.5	Standard non polar	33892256
2-O-(4-Hydroxycinnamoyl)-1-O-galloyl-beta-D-glucopyranoside	OCC1OC(OC(=O)C2=CC(O)=C(O)C(O)=C2)C(OC(=O)\C=C/C2=CC=C(O)C=C2)C(O)C1O	4656.1	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
2-O-(4-Hydroxycinnamoyl)-1-O-galloyl-beta-D-glucopyranoside,1TMS,isomer #1	C[Si](C)(C)OCC1OC(OC(=O)C2=CC(O)=C(O)C(O)=C2)C(OC(=O)/C=C\C2=CC=C(O)C=C2)C(O)C1O	4585.6	Semi standard non polar	33892256
2-O-(4-Hydroxycinnamoyl)-1-O-galloyl-beta-D-glucopyranoside,1TMS,isomer #2	C[Si](C)(C)OC1=CC(C(=O)OC2OC(CO)C(O)C(O)C2OC(=O)/C=C\C2=CC=C(O)C=C2)=CC(O)=C1O	4550.7	Semi standard non polar	33892256
2-O-(4-Hydroxycinnamoyl)-1-O-galloyl-beta-D-glucopyranoside,1TMS,isomer #3	C[Si](C)(C)OC1=C(O)C=C(C(=O)OC2OC(CO)C(O)C(O)C2OC(=O)/C=C\C2=CC=C(O)C=C2)C=C1O	4450.1	Semi standard non polar	33892256
2-O-(4-Hydroxycinnamoyl)-1-O-galloyl-beta-D-glucopyranoside,1TMS,isomer #4	C[Si](C)(C)OC1=CC=C(/C=C\C(=O)OC2C(OC(=O)C3=CC(O)=C(O)C(O)=C3)OC(CO)C(O)C2O)C=C1	4600.8	Semi standard non polar	33892256
2-O-(4-Hydroxycinnamoyl)-1-O-galloyl-beta-D-glucopyranoside,1TMS,isomer #5	C[Si](C)(C)OC1C(O)C(CO)OC(OC(=O)C2=CC(O)=C(O)C(O)=C2)C1OC(=O)/C=C\C1=CC=C(O)C=C1	4588.3	Semi standard non polar	33892256
2-O-(4-Hydroxycinnamoyl)-1-O-galloyl-beta-D-glucopyranoside,1TMS,isomer #6	C[Si](C)(C)OC1C(CO)OC(OC(=O)C2=CC(O)=C(O)C(O)=C2)C(OC(=O)/C=C\C2=CC=C(O)C=C2)C1O	4570.7	Semi standard non polar	33892256
2-O-(4-Hydroxycinnamoyl)-1-O-galloyl-beta-D-glucopyranoside,2TMS,isomer #1	C[Si](C)(C)OCC1OC(OC(=O)C2=CC(O)=C(O)C(O[Si](C)(C)C)=C2)C(OC(=O)/C=C\C2=CC=C(O)C=C2)C(O)C1O	4459.3	Semi standard non polar	33892256
2-O-(4-Hydroxycinnamoyl)-1-O-galloyl-beta-D-glucopyranoside,2TMS,isomer #10	C[Si](C)(C)OC1=CC(C(=O)OC2OC(CO)C(O)C(O)C2OC(=O)/C=C\C2=CC=C(O)C=C2)=CC(O)=C1O[Si](C)(C)C	4343.1	Semi standard non polar	33892256
2-O-(4-Hydroxycinnamoyl)-1-O-galloyl-beta-D-glucopyranoside,2TMS,isomer #11	C[Si](C)(C)OC1=C(O)C=C(C(=O)OC2OC(CO)C(O[Si](C)(C)C)C(O)C2OC(=O)/C=C\C2=CC=C(O)C=C2)C=C1O	4330.6	Semi standard non polar	33892256
2-O-(4-Hydroxycinnamoyl)-1-O-galloyl-beta-D-glucopyranoside,2TMS,isomer #12	C[Si](C)(C)OC1=C(O)C=C(C(=O)OC2OC(CO)C(O)C(O[Si](C)(C)C)C2OC(=O)/C=C\C2=CC=C(O)C=C2)C=C1O	4334.7	Semi standard non polar	33892256
2-O-(4-Hydroxycinnamoyl)-1-O-galloyl-beta-D-glucopyranoside,2TMS,isomer #13	C[Si](C)(C)OC1=CC=C(/C=C\C(=O)OC2C(OC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(O)=C3)OC(CO)C(O)C2O)C=C1	4368.4	Semi standard non polar	33892256
2-O-(4-Hydroxycinnamoyl)-1-O-galloyl-beta-D-glucopyranoside,2TMS,isomer #14	C[Si](C)(C)OC1=CC=C(/C=C\C(=O)OC2C(OC(=O)C3=CC(O)=C(O)C(O)=C3)OC(CO)C(O[Si](C)(C)C)C2O)C=C1	4456.7	Semi standard non polar	33892256
2-O-(4-Hydroxycinnamoyl)-1-O-galloyl-beta-D-glucopyranoside,2TMS,isomer #15	C[Si](C)(C)OC1=CC=C(/C=C\C(=O)OC2C(OC(=O)C3=CC(O)=C(O)C(O)=C3)OC(CO)C(O)C2O[Si](C)(C)C)C=C1	4468.1	Semi standard non polar	33892256
2-O-(4-Hydroxycinnamoyl)-1-O-galloyl-beta-D-glucopyranoside,2TMS,isomer #16	C[Si](C)(C)OC1C(CO)OC(OC(=O)C2=CC(O)=C(O)C(O)=C2)C(OC(=O)/C=C\C2=CC=C(O)C=C2)C1O[Si](C)(C)C	4488.2	Semi standard non polar	33892256
2-O-(4-Hydroxycinnamoyl)-1-O-galloyl-beta-D-glucopyranoside,2TMS,isomer #2	C[Si](C)(C)OCC1OC(OC(=O)C2=CC(O)=C(O[Si](C)(C)C)C(O)=C2)C(OC(=O)/C=C\C2=CC=C(O)C=C2)C(O)C1O	4373.8	Semi standard non polar	33892256
2-O-(4-Hydroxycinnamoyl)-1-O-galloyl-beta-D-glucopyranoside,2TMS,isomer #3	C[Si](C)(C)OCC1OC(OC(=O)C2=CC(O)=C(O)C(O)=C2)C(OC(=O)/C=C\C2=CC=C(O[Si](C)(C)C)C=C2)C(O)C1O	4500.4	Semi standard non polar	33892256
2-O-(4-Hydroxycinnamoyl)-1-O-galloyl-beta-D-glucopyranoside,2TMS,isomer #4	C[Si](C)(C)OCC1OC(OC(=O)C2=CC(O)=C(O)C(O)=C2)C(OC(=O)/C=C\C2=CC=C(O)C=C2)C(O[Si](C)(C)C)C1O	4530.8	Semi standard non polar	33892256
2-O-(4-Hydroxycinnamoyl)-1-O-galloyl-beta-D-glucopyranoside,2TMS,isomer #5	C[Si](C)(C)OCC1OC(OC(=O)C2=CC(O)=C(O)C(O)=C2)C(OC(=O)/C=C\C2=CC=C(O)C=C2)C(O)C1O[Si](C)(C)C	4545.2	Semi standard non polar	33892256
2-O-(4-Hydroxycinnamoyl)-1-O-galloyl-beta-D-glucopyranoside,2TMS,isomer #6	C[Si](C)(C)OC1=CC(C(=O)OC2OC(CO)C(O[Si](C)(C)C)C(O)C2OC(=O)/C=C\C2=CC=C(O)C=C2)=CC(O)=C1O	4410.1	Semi standard non polar	33892256
2-O-(4-Hydroxycinnamoyl)-1-O-galloyl-beta-D-glucopyranoside,2TMS,isomer #7	C[Si](C)(C)OC1=CC(C(=O)OC2OC(CO)C(O)C(O[Si](C)(C)C)C2OC(=O)/C=C\C2=CC=C(O)C=C2)=CC(O)=C1O	4419.0	Semi standard non polar	33892256
2-O-(4-Hydroxycinnamoyl)-1-O-galloyl-beta-D-glucopyranoside,2TMS,isomer #8	C[Si](C)(C)OC1=CC=C(/C=C\C(=O)OC2C(OC(=O)C3=CC(O)=C(O)C(O[Si](C)(C)C)=C3)OC(CO)C(O)C2O)C=C1	4426.8	Semi standard non polar	33892256
2-O-(4-Hydroxycinnamoyl)-1-O-galloyl-beta-D-glucopyranoside,2TMS,isomer #9	C[Si](C)(C)OC1=CC(C(=O)OC2OC(CO)C(O)C(O)C2OC(=O)/C=C\C2=CC=C(O)C=C2)=CC(O[Si](C)(C)C)=C1O	4421.5	Semi standard non polar	33892256
2-O-(4-Hydroxycinnamoyl)-1-O-galloyl-beta-D-glucopyranoside,3TMS,isomer #1	C[Si](C)(C)OCC1OC(OC(=O)C2=CC(O[Si](C)(C)C)=C(O)C(O[Si](C)(C)C)=C2)C(OC(=O)/C=C\C2=CC=C(O)C=C2)C(O)C1O	4310.7	Semi standard non polar	33892256
2-O-(4-Hydroxycinnamoyl)-1-O-galloyl-beta-D-glucopyranoside,3TMS,isomer #10	C[Si](C)(C)OCC1OC(OC(=O)C2=CC(O)=C(O)C(O)=C2)C(OC(=O)/C=C\C2=CC=C(O[Si](C)(C)C)C=C2)C(O)C1O[Si](C)(C)C	4424.6	Semi standard non polar	33892256
2-O-(4-Hydroxycinnamoyl)-1-O-galloyl-beta-D-glucopyranoside,3TMS,isomer #11	C[Si](C)(C)OCC1OC(OC(=O)C2=CC(O)=C(O)C(O)=C2)C(OC(=O)/C=C\C2=CC=C(O)C=C2)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4465.4	Semi standard non polar	33892256
2-O-(4-Hydroxycinnamoyl)-1-O-galloyl-beta-D-glucopyranoside,3TMS,isomer #12	C[Si](C)(C)OC1=CC(C(=O)OC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2OC(=O)/C=C\C2=CC=C(O)C=C2)=CC(O)=C1O	4289.0	Semi standard non polar	33892256
2-O-(4-Hydroxycinnamoyl)-1-O-galloyl-beta-D-glucopyranoside,3TMS,isomer #13	C[Si](C)(C)OC1=CC=C(/C=C\C(=O)OC2C(OC(=O)C3=CC(O)=C(O)C(O[Si](C)(C)C)=C3)OC(CO)C(O[Si](C)(C)C)C2O)C=C1	4279.0	Semi standard non polar	33892256
2-O-(4-Hydroxycinnamoyl)-1-O-galloyl-beta-D-glucopyranoside,3TMS,isomer #14	C[Si](C)(C)OC1=CC(C(=O)OC2OC(CO)C(O[Si](C)(C)C)C(O)C2OC(=O)/C=C\C2=CC=C(O)C=C2)=CC(O[Si](C)(C)C)=C1O	4270.0	Semi standard non polar	33892256
2-O-(4-Hydroxycinnamoyl)-1-O-galloyl-beta-D-glucopyranoside,3TMS,isomer #15	C[Si](C)(C)OC1=CC(C(=O)OC2OC(CO)C(O[Si](C)(C)C)C(O)C2OC(=O)/C=C\C2=CC=C(O)C=C2)=CC(O)=C1O[Si](C)(C)C	4226.1	Semi standard non polar	33892256
2-O-(4-Hydroxycinnamoyl)-1-O-galloyl-beta-D-glucopyranoside,3TMS,isomer #16	C[Si](C)(C)OC1=CC=C(/C=C\C(=O)OC2C(OC(=O)C3=CC(O)=C(O)C(O[Si](C)(C)C)=C3)OC(CO)C(O)C2O[Si](C)(C)C)C=C1	4273.5	Semi standard non polar	33892256
2-O-(4-Hydroxycinnamoyl)-1-O-galloyl-beta-D-glucopyranoside,3TMS,isomer #17	C[Si](C)(C)OC1=CC(C(=O)OC2OC(CO)C(O)C(O[Si](C)(C)C)C2OC(=O)/C=C\C2=CC=C(O)C=C2)=CC(O[Si](C)(C)C)=C1O	4264.8	Semi standard non polar	33892256
2-O-(4-Hydroxycinnamoyl)-1-O-galloyl-beta-D-glucopyranoside,3TMS,isomer #18	C[Si](C)(C)OC1=CC(C(=O)OC2OC(CO)C(O)C(O[Si](C)(C)C)C2OC(=O)/C=C\C2=CC=C(O)C=C2)=CC(O)=C1O[Si](C)(C)C	4213.5	Semi standard non polar	33892256
2-O-(4-Hydroxycinnamoyl)-1-O-galloyl-beta-D-glucopyranoside,3TMS,isomer #19	C[Si](C)(C)OC1=CC=C(/C=C\C(=O)OC2C(OC(=O)C3=CC(O[Si](C)(C)C)=C(O)C(O[Si](C)(C)C)=C3)OC(CO)C(O)C2O)C=C1	4289.5	Semi standard non polar	33892256
2-O-(4-Hydroxycinnamoyl)-1-O-galloyl-beta-D-glucopyranoside,3TMS,isomer #2	C[Si](C)(C)OCC1OC(OC(=O)C2=CC(O)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)C(OC(=O)/C=C\C2=CC=C(O)C=C2)C(O)C1O	4243.0	Semi standard non polar	33892256
2-O-(4-Hydroxycinnamoyl)-1-O-galloyl-beta-D-glucopyranoside,3TMS,isomer #20	C[Si](C)(C)OC1=CC=C(/C=C\C(=O)OC2C(OC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)OC(CO)C(O)C2O)C=C1	4232.0	Semi standard non polar	33892256
2-O-(4-Hydroxycinnamoyl)-1-O-galloyl-beta-D-glucopyranoside,3TMS,isomer #21	C[Si](C)(C)OC1=CC(C(=O)OC2OC(CO)C(O)C(O)C2OC(=O)/C=C\C2=CC=C(O)C=C2)=CC(O[Si](C)(C)C)=C1O[Si](C)(C)C	4261.7	Semi standard non polar	33892256
2-O-(4-Hydroxycinnamoyl)-1-O-galloyl-beta-D-glucopyranoside,3TMS,isomer #22	C[Si](C)(C)OC1=C(O)C=C(C(=O)OC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2OC(=O)/C=C\C2=CC=C(O)C=C2)C=C1O	4221.5	Semi standard non polar	33892256
2-O-(4-Hydroxycinnamoyl)-1-O-galloyl-beta-D-glucopyranoside,3TMS,isomer #23	C[Si](C)(C)OC1=CC=C(/C=C\C(=O)OC2C(OC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(O)=C3)OC(CO)C(O[Si](C)(C)C)C2O)C=C1	4237.6	Semi standard non polar	33892256
2-O-(4-Hydroxycinnamoyl)-1-O-galloyl-beta-D-glucopyranoside,3TMS,isomer #24	C[Si](C)(C)OC1=CC=C(/C=C\C(=O)OC2C(OC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(O)=C3)OC(CO)C(O)C2O[Si](C)(C)C)C=C1	4237.5	Semi standard non polar	33892256
2-O-(4-Hydroxycinnamoyl)-1-O-galloyl-beta-D-glucopyranoside,3TMS,isomer #25	C[Si](C)(C)OC1=CC=C(/C=C\C(=O)OC2C(OC(=O)C3=CC(O)=C(O)C(O)=C3)OC(CO)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C=C1	4350.9	Semi standard non polar	33892256
2-O-(4-Hydroxycinnamoyl)-1-O-galloyl-beta-D-glucopyranoside,3TMS,isomer #3	C[Si](C)(C)OCC1OC(OC(=O)C2=CC(O)=C(O)C(O[Si](C)(C)C)=C2)C(OC(=O)/C=C\C2=CC=C(O[Si](C)(C)C)C=C2)C(O)C1O	4304.9	Semi standard non polar	33892256
2-O-(4-Hydroxycinnamoyl)-1-O-galloyl-beta-D-glucopyranoside,3TMS,isomer #4	C[Si](C)(C)OCC1OC(OC(=O)C2=CC(O)=C(O)C(O[Si](C)(C)C)=C2)C(OC(=O)/C=C\C2=CC=C(O)C=C2)C(O[Si](C)(C)C)C1O	4325.3	Semi standard non polar	33892256
2-O-(4-Hydroxycinnamoyl)-1-O-galloyl-beta-D-glucopyranoside,3TMS,isomer #5	C[Si](C)(C)OCC1OC(OC(=O)C2=CC(O)=C(O)C(O[Si](C)(C)C)=C2)C(OC(=O)/C=C\C2=CC=C(O)C=C2)C(O)C1O[Si](C)(C)C	4376.4	Semi standard non polar	33892256
2-O-(4-Hydroxycinnamoyl)-1-O-galloyl-beta-D-glucopyranoside,3TMS,isomer #6	C[Si](C)(C)OCC1OC(OC(=O)C2=CC(O)=C(O[Si](C)(C)C)C(O)=C2)C(OC(=O)/C=C\C2=CC=C(O[Si](C)(C)C)C=C2)C(O)C1O	4254.1	Semi standard non polar	33892256
2-O-(4-Hydroxycinnamoyl)-1-O-galloyl-beta-D-glucopyranoside,3TMS,isomer #7	C[Si](C)(C)OCC1OC(OC(=O)C2=CC(O)=C(O[Si](C)(C)C)C(O)=C2)C(OC(=O)/C=C\C2=CC=C(O)C=C2)C(O[Si](C)(C)C)C1O	4258.1	Semi standard non polar	33892256
2-O-(4-Hydroxycinnamoyl)-1-O-galloyl-beta-D-glucopyranoside,3TMS,isomer #8	C[Si](C)(C)OCC1OC(OC(=O)C2=CC(O)=C(O[Si](C)(C)C)C(O)=C2)C(OC(=O)/C=C\C2=CC=C(O)C=C2)C(O)C1O[Si](C)(C)C	4307.7	Semi standard non polar	33892256
2-O-(4-Hydroxycinnamoyl)-1-O-galloyl-beta-D-glucopyranoside,3TMS,isomer #9	C[Si](C)(C)OCC1OC(OC(=O)C2=CC(O)=C(O)C(O)=C2)C(OC(=O)/C=C\C2=CC=C(O[Si](C)(C)C)C=C2)C(O[Si](C)(C)C)C1O	4382.1	Semi standard non polar	33892256
2-O-(4-Hydroxycinnamoyl)-1-O-galloyl-beta-D-glucopyranoside,4TMS,isomer #1	C[Si](C)(C)OCC1OC(OC(=O)C2=CC(O[Si](C)(C)C)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)C(OC(=O)/C=C\C2=CC=C(O)C=C2)C(O)C1O	4190.6	Semi standard non polar	33892256
2-O-(4-Hydroxycinnamoyl)-1-O-galloyl-beta-D-glucopyranoside,4TMS,isomer #10	C[Si](C)(C)OCC1OC(OC(=O)C2=CC(O)=C(O)C(O[Si](C)(C)C)=C2)C(OC(=O)/C=C\C2=CC=C(O)C=C2)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4284.4	Semi standard non polar	33892256
2-O-(4-Hydroxycinnamoyl)-1-O-galloyl-beta-D-glucopyranoside,4TMS,isomer #11	C[Si](C)(C)OCC1OC(OC(=O)C2=CC(O)=C(O[Si](C)(C)C)C(O)=C2)C(OC(=O)/C=C\C2=CC=C(O[Si](C)(C)C)C=C2)C(O[Si](C)(C)C)C1O	4176.3	Semi standard non polar	33892256
2-O-(4-Hydroxycinnamoyl)-1-O-galloyl-beta-D-glucopyranoside,4TMS,isomer #12	C[Si](C)(C)OCC1OC(OC(=O)C2=CC(O)=C(O[Si](C)(C)C)C(O)=C2)C(OC(=O)/C=C\C2=CC=C(O[Si](C)(C)C)C=C2)C(O)C1O[Si](C)(C)C	4225.5	Semi standard non polar	33892256
2-O-(4-Hydroxycinnamoyl)-1-O-galloyl-beta-D-glucopyranoside,4TMS,isomer #13	C[Si](C)(C)OCC1OC(OC(=O)C2=CC(O)=C(O[Si](C)(C)C)C(O)=C2)C(OC(=O)/C=C\C2=CC=C(O)C=C2)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4217.1	Semi standard non polar	33892256
2-O-(4-Hydroxycinnamoyl)-1-O-galloyl-beta-D-glucopyranoside,4TMS,isomer #14	C[Si](C)(C)OCC1OC(OC(=O)C2=CC(O)=C(O)C(O)=C2)C(OC(=O)/C=C\C2=CC=C(O[Si](C)(C)C)C=C2)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4347.2	Semi standard non polar	33892256
2-O-(4-Hydroxycinnamoyl)-1-O-galloyl-beta-D-glucopyranoside,4TMS,isomer #15	C[Si](C)(C)OC1=CC=C(/C=C\C(=O)OC2C(OC(=O)C3=CC(O)=C(O)C(O[Si](C)(C)C)=C3)OC(CO)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C=C1	4179.4	Semi standard non polar	33892256
2-O-(4-Hydroxycinnamoyl)-1-O-galloyl-beta-D-glucopyranoside,4TMS,isomer #16	C[Si](C)(C)OC1=CC(C(=O)OC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2OC(=O)/C=C\C2=CC=C(O)C=C2)=CC(O[Si](C)(C)C)=C1O	4164.2	Semi standard non polar	33892256
2-O-(4-Hydroxycinnamoyl)-1-O-galloyl-beta-D-glucopyranoside,4TMS,isomer #17	C[Si](C)(C)OC1=CC(C(=O)OC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2OC(=O)/C=C\C2=CC=C(O)C=C2)=CC(O)=C1O[Si](C)(C)C	4130.9	Semi standard non polar	33892256
2-O-(4-Hydroxycinnamoyl)-1-O-galloyl-beta-D-glucopyranoside,4TMS,isomer #18	C[Si](C)(C)OC1=CC=C(/C=C\C(=O)OC2C(OC(=O)C3=CC(O[Si](C)(C)C)=C(O)C(O[Si](C)(C)C)=C3)OC(CO)C(O[Si](C)(C)C)C2O)C=C1	4204.7	Semi standard non polar	33892256
2-O-(4-Hydroxycinnamoyl)-1-O-galloyl-beta-D-glucopyranoside,4TMS,isomer #19	C[Si](C)(C)OC1=CC=C(/C=C\C(=O)OC2C(OC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)OC(CO)C(O[Si](C)(C)C)C2O)C=C1	4178.0	Semi standard non polar	33892256
2-O-(4-Hydroxycinnamoyl)-1-O-galloyl-beta-D-glucopyranoside,4TMS,isomer #2	C[Si](C)(C)OCC1OC(OC(=O)C2=CC(O[Si](C)(C)C)=C(O)C(O[Si](C)(C)C)=C2)C(OC(=O)/C=C\C2=CC=C(O[Si](C)(C)C)C=C2)C(O)C1O	4219.9	Semi standard non polar	33892256
2-O-(4-Hydroxycinnamoyl)-1-O-galloyl-beta-D-glucopyranoside,4TMS,isomer #20	C[Si](C)(C)OC1=CC(C(=O)OC2OC(CO)C(O[Si](C)(C)C)C(O)C2OC(=O)/C=C\C2=CC=C(O)C=C2)=CC(O[Si](C)(C)C)=C1O[Si](C)(C)C	4195.8	Semi standard non polar	33892256
2-O-(4-Hydroxycinnamoyl)-1-O-galloyl-beta-D-glucopyranoside,4TMS,isomer #21	C[Si](C)(C)OC1=CC=C(/C=C\C(=O)OC2C(OC(=O)C3=CC(O[Si](C)(C)C)=C(O)C(O[Si](C)(C)C)=C3)OC(CO)C(O)C2O[Si](C)(C)C)C=C1	4192.1	Semi standard non polar	33892256
2-O-(4-Hydroxycinnamoyl)-1-O-galloyl-beta-D-glucopyranoside,4TMS,isomer #22	C[Si](C)(C)OC1=CC=C(/C=C\C(=O)OC2C(OC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)OC(CO)C(O)C2O[Si](C)(C)C)C=C1	4158.6	Semi standard non polar	33892256
2-O-(4-Hydroxycinnamoyl)-1-O-galloyl-beta-D-glucopyranoside,4TMS,isomer #23	C[Si](C)(C)OC1=CC(C(=O)OC2OC(CO)C(O)C(O[Si](C)(C)C)C2OC(=O)/C=C\C2=CC=C(O)C=C2)=CC(O[Si](C)(C)C)=C1O[Si](C)(C)C	4161.8	Semi standard non polar	33892256
2-O-(4-Hydroxycinnamoyl)-1-O-galloyl-beta-D-glucopyranoside,4TMS,isomer #24	C[Si](C)(C)OC1=CC=C(/C=C\C(=O)OC2C(OC(=O)C3=CC(O[Si](C)(C)C)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)OC(CO)C(O)C2O)C=C1	4209.5	Semi standard non polar	33892256
2-O-(4-Hydroxycinnamoyl)-1-O-galloyl-beta-D-glucopyranoside,4TMS,isomer #25	C[Si](C)(C)OC1=CC=C(/C=C\C(=O)OC2C(OC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(O)=C3)OC(CO)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C=C1	4146.3	Semi standard non polar	33892256
2-O-(4-Hydroxycinnamoyl)-1-O-galloyl-beta-D-glucopyranoside,4TMS,isomer #3	C[Si](C)(C)OCC1OC(OC(=O)C2=CC(O[Si](C)(C)C)=C(O)C(O[Si](C)(C)C)=C2)C(OC(=O)/C=C\C2=CC=C(O)C=C2)C(O[Si](C)(C)C)C1O	4194.2	Semi standard non polar	33892256
2-O-(4-Hydroxycinnamoyl)-1-O-galloyl-beta-D-glucopyranoside,4TMS,isomer #4	C[Si](C)(C)OCC1OC(OC(=O)C2=CC(O[Si](C)(C)C)=C(O)C(O[Si](C)(C)C)=C2)C(OC(=O)/C=C\C2=CC=C(O)C=C2)C(O)C1O[Si](C)(C)C	4256.6	Semi standard non polar	33892256
2-O-(4-Hydroxycinnamoyl)-1-O-galloyl-beta-D-glucopyranoside,4TMS,isomer #5	C[Si](C)(C)OCC1OC(OC(=O)C2=CC(O)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)C(OC(=O)/C=C\C2=CC=C(O[Si](C)(C)C)C=C2)C(O)C1O	4171.2	Semi standard non polar	33892256
2-O-(4-Hydroxycinnamoyl)-1-O-galloyl-beta-D-glucopyranoside,4TMS,isomer #6	C[Si](C)(C)OCC1OC(OC(=O)C2=CC(O)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)C(OC(=O)/C=C\C2=CC=C(O)C=C2)C(O[Si](C)(C)C)C1O	4150.1	Semi standard non polar	33892256
2-O-(4-Hydroxycinnamoyl)-1-O-galloyl-beta-D-glucopyranoside,4TMS,isomer #7	C[Si](C)(C)OCC1OC(OC(=O)C2=CC(O)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)C(OC(=O)/C=C\C2=CC=C(O)C=C2)C(O)C1O[Si](C)(C)C	4222.1	Semi standard non polar	33892256
2-O-(4-Hydroxycinnamoyl)-1-O-galloyl-beta-D-glucopyranoside,4TMS,isomer #8	C[Si](C)(C)OCC1OC(OC(=O)C2=CC(O)=C(O)C(O[Si](C)(C)C)=C2)C(OC(=O)/C=C\C2=CC=C(O[Si](C)(C)C)C=C2)C(O[Si](C)(C)C)C1O	4200.2	Semi standard non polar	33892256
2-O-(4-Hydroxycinnamoyl)-1-O-galloyl-beta-D-glucopyranoside,4TMS,isomer #9	C[Si](C)(C)OCC1OC(OC(=O)C2=CC(O)=C(O)C(O[Si](C)(C)C)=C2)C(OC(=O)/C=C\C2=CC=C(O[Si](C)(C)C)C=C2)C(O)C1O[Si](C)(C)C	4258.6	Semi standard non polar	33892256
2-O-(4-Hydroxycinnamoyl)-1-O-galloyl-beta-D-glucopyranoside,5TMS,isomer #1	C[Si](C)(C)OCC1OC(OC(=O)C2=CC(O[Si](C)(C)C)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)C(OC(=O)/C=C\C2=CC=C(O[Si](C)(C)C)C=C2)C(O)C1O	4162.1	Semi standard non polar	33892256
2-O-(4-Hydroxycinnamoyl)-1-O-galloyl-beta-D-glucopyranoside,5TMS,isomer #10	C[Si](C)(C)OCC1OC(OC(=O)C2=CC(O)=C(O)C(O[Si](C)(C)C)=C2)C(OC(=O)/C=C\C2=CC=C(O[Si](C)(C)C)C=C2)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4188.9	Semi standard non polar	33892256
2-O-(4-Hydroxycinnamoyl)-1-O-galloyl-beta-D-glucopyranoside,5TMS,isomer #11	C[Si](C)(C)OCC1OC(OC(=O)C2=CC(O)=C(O[Si](C)(C)C)C(O)=C2)C(OC(=O)/C=C\C2=CC=C(O[Si](C)(C)C)C=C2)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4168.4	Semi standard non polar	33892256
2-O-(4-Hydroxycinnamoyl)-1-O-galloyl-beta-D-glucopyranoside,5TMS,isomer #12	C[Si](C)(C)OC1=CC=C(/C=C\C(=O)OC2C(OC(=O)C3=CC(O[Si](C)(C)C)=C(O)C(O[Si](C)(C)C)=C3)OC(CO)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C=C1	4125.4	Semi standard non polar	33892256
2-O-(4-Hydroxycinnamoyl)-1-O-galloyl-beta-D-glucopyranoside,5TMS,isomer #13	C[Si](C)(C)OC1=CC=C(/C=C\C(=O)OC2C(OC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)OC(CO)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C=C1	4099.7	Semi standard non polar	33892256
2-O-(4-Hydroxycinnamoyl)-1-O-galloyl-beta-D-glucopyranoside,5TMS,isomer #14	C[Si](C)(C)OC1=CC(C(=O)OC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2OC(=O)/C=C\C2=CC=C(O)C=C2)=CC(O[Si](C)(C)C)=C1O[Si](C)(C)C	4121.4	Semi standard non polar	33892256
2-O-(4-Hydroxycinnamoyl)-1-O-galloyl-beta-D-glucopyranoside,5TMS,isomer #15	C[Si](C)(C)OC1=CC=C(/C=C\C(=O)OC2C(OC(=O)C3=CC(O[Si](C)(C)C)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)OC(CO)C(O[Si](C)(C)C)C2O)C=C1	4171.3	Semi standard non polar	33892256
2-O-(4-Hydroxycinnamoyl)-1-O-galloyl-beta-D-glucopyranoside,5TMS,isomer #16	C[Si](C)(C)OC1=CC=C(/C=C\C(=O)OC2C(OC(=O)C3=CC(O[Si](C)(C)C)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)OC(CO)C(O)C2O[Si](C)(C)C)C=C1	4140.1	Semi standard non polar	33892256
2-O-(4-Hydroxycinnamoyl)-1-O-galloyl-beta-D-glucopyranoside,5TMS,isomer #2	C[Si](C)(C)OCC1OC(OC(=O)C2=CC(O[Si](C)(C)C)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)C(OC(=O)/C=C\C2=CC=C(O)C=C2)C(O[Si](C)(C)C)C1O	4125.0	Semi standard non polar	33892256
2-O-(4-Hydroxycinnamoyl)-1-O-galloyl-beta-D-glucopyranoside,5TMS,isomer #3	C[Si](C)(C)OCC1OC(OC(=O)C2=CC(O[Si](C)(C)C)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)C(OC(=O)/C=C\C2=CC=C(O)C=C2)C(O)C1O[Si](C)(C)C	4189.0	Semi standard non polar	33892256
2-O-(4-Hydroxycinnamoyl)-1-O-galloyl-beta-D-glucopyranoside,5TMS,isomer #4	C[Si](C)(C)OCC1OC(OC(=O)C2=CC(O[Si](C)(C)C)=C(O)C(O[Si](C)(C)C)=C2)C(OC(=O)/C=C\C2=CC=C(O[Si](C)(C)C)C=C2)C(O[Si](C)(C)C)C1O	4155.1	Semi standard non polar	33892256
2-O-(4-Hydroxycinnamoyl)-1-O-galloyl-beta-D-glucopyranoside,5TMS,isomer #5	C[Si](C)(C)OCC1OC(OC(=O)C2=CC(O[Si](C)(C)C)=C(O)C(O[Si](C)(C)C)=C2)C(OC(=O)/C=C\C2=CC=C(O[Si](C)(C)C)C=C2)C(O)C1O[Si](C)(C)C	4217.0	Semi standard non polar	33892256
2-O-(4-Hydroxycinnamoyl)-1-O-galloyl-beta-D-glucopyranoside,5TMS,isomer #6	C[Si](C)(C)OCC1OC(OC(=O)C2=CC(O[Si](C)(C)C)=C(O)C(O[Si](C)(C)C)=C2)C(OC(=O)/C=C\C2=CC=C(O)C=C2)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4177.1	Semi standard non polar	33892256
2-O-(4-Hydroxycinnamoyl)-1-O-galloyl-beta-D-glucopyranoside,5TMS,isomer #7	C[Si](C)(C)OCC1OC(OC(=O)C2=CC(O)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)C(OC(=O)/C=C\C2=CC=C(O[Si](C)(C)C)C=C2)C(O[Si](C)(C)C)C1O	4125.3	Semi standard non polar	33892256
2-O-(4-Hydroxycinnamoyl)-1-O-galloyl-beta-D-glucopyranoside,5TMS,isomer #8	C[Si](C)(C)OCC1OC(OC(=O)C2=CC(O)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)C(OC(=O)/C=C\C2=CC=C(O[Si](C)(C)C)C=C2)C(O)C1O[Si](C)(C)C	4181.1	Semi standard non polar	33892256
2-O-(4-Hydroxycinnamoyl)-1-O-galloyl-beta-D-glucopyranoside,5TMS,isomer #9	C[Si](C)(C)OCC1OC(OC(=O)C2=CC(O)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)C(OC(=O)/C=C\C2=CC=C(O)C=C2)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4149.1	Semi standard non polar	33892256
2-O-(4-Hydroxycinnamoyl)-1-O-galloyl-beta-D-glucopyranoside,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC1OC(OC(=O)C2=CC(O)=C(O)C(O)=C2)C(OC(=O)/C=C\C2=CC=C(O)C=C2)C(O)C1O	4861.2	Semi standard non polar	33892256
2-O-(4-Hydroxycinnamoyl)-1-O-galloyl-beta-D-glucopyranoside,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1=CC(C(=O)OC2OC(CO)C(O)C(O)C2OC(=O)/C=C\C2=CC=C(O)C=C2)=CC(O)=C1O	4811.5	Semi standard non polar	33892256
2-O-(4-Hydroxycinnamoyl)-1-O-galloyl-beta-D-glucopyranoside,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1=C(O)C=C(C(=O)OC2OC(CO)C(O)C(O)C2OC(=O)/C=C\C2=CC=C(O)C=C2)C=C1O	4750.4	Semi standard non polar	33892256
2-O-(4-Hydroxycinnamoyl)-1-O-galloyl-beta-D-glucopyranoside,1TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1=CC=C(/C=C\C(=O)OC2C(OC(=O)C3=CC(O)=C(O)C(O)=C3)OC(CO)C(O)C2O)C=C1	4880.5	Semi standard non polar	33892256
2-O-(4-Hydroxycinnamoyl)-1-O-galloyl-beta-D-glucopyranoside,1TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC1C(O)C(CO)OC(OC(=O)C2=CC(O)=C(O)C(O)=C2)C1OC(=O)/C=C\C1=CC=C(O)C=C1	4861.1	Semi standard non polar	33892256
2-O-(4-Hydroxycinnamoyl)-1-O-galloyl-beta-D-glucopyranoside,1TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC1C(CO)OC(OC(=O)C2=CC(O)=C(O)C(O)=C2)C(OC(=O)/C=C\C2=CC=C(O)C=C2)C1O	4850.3	Semi standard non polar	33892256
2-O-(4-Hydroxycinnamoyl)-1-O-galloyl-beta-D-glucopyranoside,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC1OC(OC(=O)C2=CC(O)=C(O)C(O[Si](C)(C)C(C)(C)C)=C2)C(OC(=O)/C=C\C2=CC=C(O)C=C2)C(O)C1O	4898.1	Semi standard non polar	33892256
2-O-(4-Hydroxycinnamoyl)-1-O-galloyl-beta-D-glucopyranoside,2TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OC1=CC(C(=O)OC2OC(CO)C(O)C(O)C2OC(=O)/C=C\C2=CC=C(O)C=C2)=CC(O)=C1O[Si](C)(C)C(C)(C)C	4838.1	Semi standard non polar	33892256
2-O-(4-Hydroxycinnamoyl)-1-O-galloyl-beta-D-glucopyranoside,2TBDMS,isomer #11	CC(C)(C)[Si](C)(C)OC1=C(O)C=C(C(=O)OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C2OC(=O)/C=C\C2=CC=C(O)C=C2)C=C1O	4834.6	Semi standard non polar	33892256
2-O-(4-Hydroxycinnamoyl)-1-O-galloyl-beta-D-glucopyranoside,2TBDMS,isomer #12	CC(C)(C)[Si](C)(C)OC1=C(O)C=C(C(=O)OC2OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C2OC(=O)/C=C\C2=CC=C(O)C=C2)C=C1O	4834.5	Semi standard non polar	33892256
2-O-(4-Hydroxycinnamoyl)-1-O-galloyl-beta-D-glucopyranoside,2TBDMS,isomer #13	CC(C)(C)[Si](C)(C)OC1=CC=C(/C=C\C(=O)OC2C(OC(=O)C3=CC(O)=C(O[Si](C)(C)C(C)(C)C)C(O)=C3)OC(CO)C(O)C2O)C=C1	4902.1	Semi standard non polar	33892256
2-O-(4-Hydroxycinnamoyl)-1-O-galloyl-beta-D-glucopyranoside,2TBDMS,isomer #14	CC(C)(C)[Si](C)(C)OC1=CC=C(/C=C\C(=O)OC2C(OC(=O)C3=CC(O)=C(O)C(O)=C3)OC(CO)C(O[Si](C)(C)C(C)(C)C)C2O)C=C1	4954.8	Semi standard non polar	33892256
2-O-(4-Hydroxycinnamoyl)-1-O-galloyl-beta-D-glucopyranoside,2TBDMS,isomer #15	CC(C)(C)[Si](C)(C)OC1=CC=C(/C=C\C(=O)OC2C(OC(=O)C3=CC(O)=C(O)C(O)=C3)OC(CO)C(O)C2O[Si](C)(C)C(C)(C)C)C=C1	4955.1	Semi standard non polar	33892256
2-O-(4-Hydroxycinnamoyl)-1-O-galloyl-beta-D-glucopyranoside,2TBDMS,isomer #16	CC(C)(C)[Si](C)(C)OC1C(CO)OC(OC(=O)C2=CC(O)=C(O)C(O)=C2)C(OC(=O)/C=C\C2=CC=C(O)C=C2)C1O[Si](C)(C)C(C)(C)C	4933.7	Semi standard non polar	33892256
2-O-(4-Hydroxycinnamoyl)-1-O-galloyl-beta-D-glucopyranoside,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OCC1OC(OC(=O)C2=CC(O)=C(O[Si](C)(C)C(C)(C)C)C(O)=C2)C(OC(=O)/C=C\C2=CC=C(O)C=C2)C(O)C1O	4849.5	Semi standard non polar	33892256
2-O-(4-Hydroxycinnamoyl)-1-O-galloyl-beta-D-glucopyranoside,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OCC1OC(OC(=O)C2=CC(O)=C(O)C(O)=C2)C(OC(=O)/C=C\C2=CC=C(O[Si](C)(C)C(C)(C)C)C=C2)C(O)C1O	4970.2	Semi standard non polar	33892256
2-O-(4-Hydroxycinnamoyl)-1-O-galloyl-beta-D-glucopyranoside,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OCC1OC(OC(=O)C2=CC(O)=C(O)C(O)=C2)C(OC(=O)/C=C\C2=CC=C(O)C=C2)C(O[Si](C)(C)C(C)(C)C)C1O	4949.5	Semi standard non polar	33892256
2-O-(4-Hydroxycinnamoyl)-1-O-galloyl-beta-D-glucopyranoside,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OCC1OC(OC(=O)C2=CC(O)=C(O)C(O)=C2)C(OC(=O)/C=C\C2=CC=C(O)C=C2)C(O)C1O[Si](C)(C)C(C)(C)C	4998.5	Semi standard non polar	33892256
2-O-(4-Hydroxycinnamoyl)-1-O-galloyl-beta-D-glucopyranoside,2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC1=CC(C(=O)OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C2OC(=O)/C=C\C2=CC=C(O)C=C2)=CC(O)=C1O	4879.0	Semi standard non polar	33892256
2-O-(4-Hydroxycinnamoyl)-1-O-galloyl-beta-D-glucopyranoside,2TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC1=CC(C(=O)OC2OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C2OC(=O)/C=C\C2=CC=C(O)C=C2)=CC(O)=C1O	4880.9	Semi standard non polar	33892256
2-O-(4-Hydroxycinnamoyl)-1-O-galloyl-beta-D-glucopyranoside,2TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC1=CC=C(/C=C\C(=O)OC2C(OC(=O)C3=CC(O)=C(O)C(O[Si](C)(C)C(C)(C)C)=C3)OC(CO)C(O)C2O)C=C1	4932.7	Semi standard non polar	33892256
2-O-(4-Hydroxycinnamoyl)-1-O-galloyl-beta-D-glucopyranoside,2TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC1=CC(C(=O)OC2OC(CO)C(O)C(O)C2OC(=O)/C=C\C2=CC=C(O)C=C2)=CC(O[Si](C)(C)C(C)(C)C)=C1O	4890.6	Semi standard non polar	33892256
2-O-(4-Hydroxycinnamoyl)-1-O-galloyl-beta-D-glucopyranoside,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC1OC(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(OC(=O)/C=C\C2=CC=C(O)C=C2)C(O)C1O	4956.1	Semi standard non polar	33892256
2-O-(4-Hydroxycinnamoyl)-1-O-galloyl-beta-D-glucopyranoside,3TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OCC1OC(OC(=O)C2=CC(O)=C(O)C(O)=C2)C(OC(=O)/C=C\C2=CC=C(O[Si](C)(C)C(C)(C)C)C=C2)C(O)C1O[Si](C)(C)C(C)(C)C	5075.5	Semi standard non polar	33892256
2-O-(4-Hydroxycinnamoyl)-1-O-galloyl-beta-D-glucopyranoside,3TBDMS,isomer #11	CC(C)(C)[Si](C)(C)OCC1OC(OC(=O)C2=CC(O)=C(O)C(O)=C2)C(OC(=O)/C=C\C2=CC=C(O)C=C2)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	5093.3	Semi standard non polar	33892256
2-O-(4-Hydroxycinnamoyl)-1-O-galloyl-beta-D-glucopyranoside,3TBDMS,isomer #12	CC(C)(C)[Si](C)(C)OC1=CC(C(=O)OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2OC(=O)/C=C\C2=CC=C(O)C=C2)=CC(O)=C1O	4946.9	Semi standard non polar	33892256
2-O-(4-Hydroxycinnamoyl)-1-O-galloyl-beta-D-glucopyranoside,3TBDMS,isomer #13	CC(C)(C)[Si](C)(C)OC1=CC=C(/C=C\C(=O)OC2C(OC(=O)C3=CC(O)=C(O)C(O[Si](C)(C)C(C)(C)C)=C3)OC(CO)C(O[Si](C)(C)C(C)(C)C)C2O)C=C1	4993.5	Semi standard non polar	33892256
2-O-(4-Hydroxycinnamoyl)-1-O-galloyl-beta-D-glucopyranoside,3TBDMS,isomer #14	CC(C)(C)[Si](C)(C)OC1=CC(C(=O)OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C2OC(=O)/C=C\C2=CC=C(O)C=C2)=CC(O[Si](C)(C)C(C)(C)C)=C1O	4944.1	Semi standard non polar	33892256
2-O-(4-Hydroxycinnamoyl)-1-O-galloyl-beta-D-glucopyranoside,3TBDMS,isomer #15	CC(C)(C)[Si](C)(C)OC1=CC(C(=O)OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C2OC(=O)/C=C\C2=CC=C(O)C=C2)=CC(O)=C1O[Si](C)(C)C(C)(C)C	4905.3	Semi standard non polar	33892256
2-O-(4-Hydroxycinnamoyl)-1-O-galloyl-beta-D-glucopyranoside,3TBDMS,isomer #16	CC(C)(C)[Si](C)(C)OC1=CC=C(/C=C\C(=O)OC2C(OC(=O)C3=CC(O)=C(O)C(O[Si](C)(C)C(C)(C)C)=C3)OC(CO)C(O)C2O[Si](C)(C)C(C)(C)C)C=C1	4990.7	Semi standard non polar	33892256
2-O-(4-Hydroxycinnamoyl)-1-O-galloyl-beta-D-glucopyranoside,3TBDMS,isomer #17	CC(C)(C)[Si](C)(C)OC1=CC(C(=O)OC2OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C2OC(=O)/C=C\C2=CC=C(O)C=C2)=CC(O[Si](C)(C)C(C)(C)C)=C1O	4938.7	Semi standard non polar	33892256
2-O-(4-Hydroxycinnamoyl)-1-O-galloyl-beta-D-glucopyranoside,3TBDMS,isomer #18	CC(C)(C)[Si](C)(C)OC1=CC(C(=O)OC2OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C2OC(=O)/C=C\C2=CC=C(O)C=C2)=CC(O)=C1O[Si](C)(C)C(C)(C)C	4893.9	Semi standard non polar	33892256
2-O-(4-Hydroxycinnamoyl)-1-O-galloyl-beta-D-glucopyranoside,3TBDMS,isomer #19	CC(C)(C)[Si](C)(C)OC1=CC=C(/C=C\C(=O)OC2C(OC(=O)C3=CC(O[Si](C)(C)C(C)(C)C)=C(O)C(O[Si](C)(C)C(C)(C)C)=C3)OC(CO)C(O)C2O)C=C1	5045.2	Semi standard non polar	33892256
2-O-(4-Hydroxycinnamoyl)-1-O-galloyl-beta-D-glucopyranoside,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OCC1OC(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(OC(=O)/C=C\C2=CC=C(O)C=C2)C(O)C1O	4915.1	Semi standard non polar	33892256
2-O-(4-Hydroxycinnamoyl)-1-O-galloyl-beta-D-glucopyranoside,3TBDMS,isomer #20	CC(C)(C)[Si](C)(C)OC1=CC=C(/C=C\C(=O)OC2C(OC(=O)C3=CC(O)=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C3)OC(CO)C(O)C2O)C=C1	4996.8	Semi standard non polar	33892256
2-O-(4-Hydroxycinnamoyl)-1-O-galloyl-beta-D-glucopyranoside,3TBDMS,isomer #21	CC(C)(C)[Si](C)(C)OC1=CC(C(=O)OC2OC(CO)C(O)C(O)C2OC(=O)/C=C\C2=CC=C(O)C=C2)=CC(O[Si](C)(C)C(C)(C)C)=C1O[Si](C)(C)C(C)(C)C	4929.3	Semi standard non polar	33892256
2-O-(4-Hydroxycinnamoyl)-1-O-galloyl-beta-D-glucopyranoside,3TBDMS,isomer #22	CC(C)(C)[Si](C)(C)OC1=C(O)C=C(C(=O)OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2OC(=O)/C=C\C2=CC=C(O)C=C2)C=C1O	4922.7	Semi standard non polar	33892256
2-O-(4-Hydroxycinnamoyl)-1-O-galloyl-beta-D-glucopyranoside,3TBDMS,isomer #23	CC(C)(C)[Si](C)(C)OC1=CC=C(/C=C\C(=O)OC2C(OC(=O)C3=CC(O)=C(O[Si](C)(C)C(C)(C)C)C(O)=C3)OC(CO)C(O[Si](C)(C)C(C)(C)C)C2O)C=C1	5019.7	Semi standard non polar	33892256
2-O-(4-Hydroxycinnamoyl)-1-O-galloyl-beta-D-glucopyranoside,3TBDMS,isomer #24	CC(C)(C)[Si](C)(C)OC1=CC=C(/C=C\C(=O)OC2C(OC(=O)C3=CC(O)=C(O[Si](C)(C)C(C)(C)C)C(O)=C3)OC(CO)C(O)C2O[Si](C)(C)C(C)(C)C)C=C1	5019.1	Semi standard non polar	33892256
2-O-(4-Hydroxycinnamoyl)-1-O-galloyl-beta-D-glucopyranoside,3TBDMS,isomer #25	CC(C)(C)[Si](C)(C)OC1=CC=C(/C=C\C(=O)OC2C(OC(=O)C3=CC(O)=C(O)C(O)=C3)OC(CO)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)C=C1	5021.0	Semi standard non polar	33892256
2-O-(4-Hydroxycinnamoyl)-1-O-galloyl-beta-D-glucopyranoside,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OCC1OC(OC(=O)C2=CC(O)=C(O)C(O[Si](C)(C)C(C)(C)C)=C2)C(OC(=O)/C=C\C2=CC=C(O[Si](C)(C)C(C)(C)C)C=C2)C(O)C1O	4999.5	Semi standard non polar	33892256
2-O-(4-Hydroxycinnamoyl)-1-O-galloyl-beta-D-glucopyranoside,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OCC1OC(OC(=O)C2=CC(O)=C(O)C(O[Si](C)(C)C(C)(C)C)=C2)C(OC(=O)/C=C\C2=CC=C(O)C=C2)C(O[Si](C)(C)C(C)(C)C)C1O	4956.3	Semi standard non polar	33892256
2-O-(4-Hydroxycinnamoyl)-1-O-galloyl-beta-D-glucopyranoside,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OCC1OC(OC(=O)C2=CC(O)=C(O)C(O[Si](C)(C)C(C)(C)C)=C2)C(OC(=O)/C=C\C2=CC=C(O)C=C2)C(O)C1O[Si](C)(C)C(C)(C)C	5004.5	Semi standard non polar	33892256
2-O-(4-Hydroxycinnamoyl)-1-O-galloyl-beta-D-glucopyranoside,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OCC1OC(OC(=O)C2=CC(O)=C(O[Si](C)(C)C(C)(C)C)C(O)=C2)C(OC(=O)/C=C\C2=CC=C(O[Si](C)(C)C(C)(C)C)C=C2)C(O)C1O	5015.0	Semi standard non polar	33892256
2-O-(4-Hydroxycinnamoyl)-1-O-galloyl-beta-D-glucopyranoside,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OCC1OC(OC(=O)C2=CC(O)=C(O[Si](C)(C)C(C)(C)C)C(O)=C2)C(OC(=O)/C=C\C2=CC=C(O)C=C2)C(O[Si](C)(C)C(C)(C)C)C1O	4942.4	Semi standard non polar	33892256
2-O-(4-Hydroxycinnamoyl)-1-O-galloyl-beta-D-glucopyranoside,3TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OCC1OC(OC(=O)C2=CC(O)=C(O[Si](C)(C)C(C)(C)C)C(O)=C2)C(OC(=O)/C=C\C2=CC=C(O)C=C2)C(O)C1O[Si](C)(C)C(C)(C)C	4978.4	Semi standard non polar	33892256
2-O-(4-Hydroxycinnamoyl)-1-O-galloyl-beta-D-glucopyranoside,3TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OCC1OC(OC(=O)C2=CC(O)=C(O)C(O)=C2)C(OC(=O)/C=C\C2=CC=C(O[Si](C)(C)C(C)(C)C)C=C2)C(O[Si](C)(C)C(C)(C)C)C1O	5025.9	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 2-O-(4-Hydroxycinnamoyl)-1-O-galloyl-beta-D-glucopyranoside GC-MS (Non-derivatized) - 70eV, Positive	splash10-00kb-5912300000-19e9250e9ca1859ef46e	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-O-(4-Hydroxycinnamoyl)-1-O-galloyl-beta-D-glucopyranoside GC-MS (3 TMS) - 70eV, Positive	splash10-00kb-2921003000-f7a852f9a753903fb220	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-O-(4-Hydroxycinnamoyl)-1-O-galloyl-beta-D-glucopyranoside GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-O-(4-Hydroxycinnamoyl)-1-O-galloyl-beta-D-glucopyranoside GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-O-(4-Hydroxycinnamoyl)-1-O-galloyl-beta-D-glucopyranoside GC-MS (TMS_3_12) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-O-(4-Hydroxycinnamoyl)-1-O-galloyl-beta-D-glucopyranoside GC-MS (TMS_3_22) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-O-(4-Hydroxycinnamoyl)-1-O-galloyl-beta-D-glucopyranoside GC-MS (TMS_4_16) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-O-(4-Hydroxycinnamoyl)-1-O-galloyl-beta-D-glucopyranoside GC-MS (TMS_4_17) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-O-(4-Hydroxycinnamoyl)-1-O-galloyl-beta-D-glucopyranoside GC-MS (TMS_5_14) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-O-(4-Hydroxycinnamoyl)-1-O-galloyl-beta-D-glucopyranoside GC-MS ("2-O-(4-Hydroxycinnamoyl)-1-O-galloyl-beta-D-glucopyranoside,3TMS,#12" TMS) - 70eV, Positive	Not Available	2021-10-14	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 - 2-O-(4-Hydroxycinnamoyl)-1-O-galloyl-beta-D-glucopyranoside 10V, Positive-QTOF	splash10-0fmi-0902100000-26ac27b668295a1bc769	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-O-(4-Hydroxycinnamoyl)-1-O-galloyl-beta-D-glucopyranoside 20V, Positive-QTOF	splash10-0udi-0901000000-1242612221b97abc8d57	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-O-(4-Hydroxycinnamoyl)-1-O-galloyl-beta-D-glucopyranoside 40V, Positive-QTOF	splash10-0ufr-0900000000-8ab446e2b76912791a5f	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-O-(4-Hydroxycinnamoyl)-1-O-galloyl-beta-D-glucopyranoside 10V, Negative-QTOF	splash10-0i29-0902200000-5df274c5a79875b52513	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-O-(4-Hydroxycinnamoyl)-1-O-galloyl-beta-D-glucopyranoside 20V, Negative-QTOF	splash10-02t9-0901000000-a62bb79ac0c645a5a601	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-O-(4-Hydroxycinnamoyl)-1-O-galloyl-beta-D-glucopyranoside 40V, Negative-QTOF	splash10-03xs-1900000000-819ac5f5fcde4e7f7806	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-O-(4-Hydroxycinnamoyl)-1-O-galloyl-beta-D-glucopyranoside 10V, Negative-QTOF	splash10-004i-0717900000-e4719b58219ff89757cc	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-O-(4-Hydroxycinnamoyl)-1-O-galloyl-beta-D-glucopyranoside 20V, Negative-QTOF	splash10-014i-1941100000-c093f038d3c3a370fed5	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-O-(4-Hydroxycinnamoyl)-1-O-galloyl-beta-D-glucopyranoside 40V, Negative-QTOF	splash10-014i-2901100000-d8886e522efd569c7710	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-O-(4-Hydroxycinnamoyl)-1-O-galloyl-beta-D-glucopyranoside 10V, Positive-QTOF	splash10-0006-0493100000-0a21be4eefefddf742bd	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-O-(4-Hydroxycinnamoyl)-1-O-galloyl-beta-D-glucopyranoside 20V, Positive-QTOF	splash10-0uds-2900000000-2bb88fca02f23bbc6105	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-O-(4-Hydroxycinnamoyl)-1-O-galloyl-beta-D-glucopyranoside 40V, Positive-QTOF	splash10-0gdi-3900100000-107dbc2d268fb223883f	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

FDB018718

KNApSAcK ID

C00055240

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

131752570

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 2-O-(4-Hydroxycinnamoyl)-1-O-galloyl-beta-D-glucopyranoside (HMDB0039190)

MOL for HMDB0039190 (2-O-(4-Hydroxycinnamoyl)-1-O-galloyl-beta-D-glucopyranoside)

3D MOL for HMDB0039190 (2-O-(4-Hydroxycinnamoyl)-1-O-galloyl-beta-D-glucopyranoside)

3D SDF for HMDB0039190 (2-O-(4-Hydroxycinnamoyl)-1-O-galloyl-beta-D-glucopyranoside)

3D-SDF for HMDB0039190 (2-O-(4-Hydroxycinnamoyl)-1-O-galloyl-beta-D-glucopyranoside)

PDB for HMDB0039190 (2-O-(4-Hydroxycinnamoyl)-1-O-galloyl-beta-D-glucopyranoside)

3D PDB for HMDB0039190 (2-O-(4-Hydroxycinnamoyl)-1-O-galloyl-beta-D-glucopyranoside)

SMILES for HMDB0039190 (2-O-(4-Hydroxycinnamoyl)-1-O-galloyl-beta-D-glucopyranoside)

INCHI for HMDB0039190 (2-O-(4-Hydroxycinnamoyl)-1-O-galloyl-beta-D-glucopyranoside)

Structure for HMDB0039190 (2-O-(4-Hydroxycinnamoyl)-1-O-galloyl-beta-D-glucopyranoside)

3D Structure for HMDB0039190 (2-O-(4-Hydroxycinnamoyl)-1-O-galloyl-beta-D-glucopyranoside)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra