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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 03:17:31 UTC

Update Date

2022-03-07 02:57:05 UTC

HMDB ID

HMDB0041598

Secondary Accession Numbers

HMDB41598

Metabolite Identification

Common Name

3-Galloylgallocatechin

Description

3-Galloylgallocatechin belongs to the class of organic compounds known as catechin gallates. These are organic compounds containing a gallate moiety glycosidically linked to a catechin. 3-Galloylgallocatechin is found, on average, in the highest concentration within a few different foods, such as teas (Camellia sinensis), green tea, and black tea and in a lower concentration in pecan nuts (Carya illinoinensis), pistachios (Pistacia vera), and almonds (Prunus dulcis). 3-Galloylgallocatechin has also been detected, but not quantified in, several different foods, such as kiwis (Actinidia chinensis), peppermints (Mentha X piperita), pineapples (Ananas comosus), peanuts (Arachis hypogaea), and pine nuts (Pinus). This could make 3-galloylgallocatechin a potential biomarker for the consumption of these foods. 3-Galloylgallocatechin is a secondary metabolite. Secondary metabolites are metabolically or physiologically non-essential metabolites that may serve a role as defense or signalling molecules. In some cases they are simply molecules that arise from the incomplete metabolism of other secondary metabolites. Based on a literature review very few articles have been published on 3-Galloylgallocatechin.

Structure

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

  Mrv0541 02241221532D          

 33 36  0  0  1  0            999 V2000
    2.1080  -13.5256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8183  -13.9360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3942  -13.9325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8114  -14.7566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5287  -13.5360    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3907  -14.7532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5149  -15.1773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1011  -15.1704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2356  -13.9497    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2287  -14.7705    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1011  -15.9981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9597  -13.5429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6736  -13.9601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9631  -12.7118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3943  -13.5531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6874  -12.3014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4012  -12.7256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1219  -12.3117    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6817  -13.5165    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1050  -13.9721    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9403  -15.1879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9345  -16.0129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2172  -16.4205    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6462  -16.4304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6403  -17.2546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3519  -17.6720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0692  -17.2645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0749  -16.4395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3633  -16.0221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7808  -17.6820    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7923  -16.0320    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3461  -18.4970    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6959  -11.4762    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  1  0  0  0  0
  7 10  1  0  0  0  0
  8 11  1  0  0  0  0
  9 12  1  6  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  2  0  0  0  0
 15 17  2  0  0  0  0
 17 18  1  0  0  0  0
  6  8  1  0  0  0  0
  9 10  1  0  0  0  0
 16 17  1  0  0  0  0
  3 19  1  0  0  0  0
 15 20  1  0  0  0  0
 10 21  1  1  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 24  1  0  0  0  0
 27 30  1  0  0  0  0
 28 31  1  0  0  0  0
 26 32  1  0  0  0  0
 16 33  1  0  0  0  0
M  END

HMDB0041598
     RDKit          3D
3-Galloylgallocatechin
 51 54  0  0  0  0  0  0  0  0999 V2000
    1.6739   -2.0875    0.4437 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1363   -0.9696    0.0758 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2496    0.0869   -0.0159 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1444   -0.0812    0.2956 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4344    0.7840    1.4525 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2988    1.9439    1.2195 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5903    2.7300    2.3330 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1009    2.4495    3.6010 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4041    3.8218    2.1120 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9035    4.1219    0.8608 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7273    5.2450    0.6914 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5868    3.3119   -0.2158 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7759    2.2154   -0.0219 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4617    1.4111   -1.0912 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9518    0.1198   -0.9379 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0951   -0.8321   -1.0517 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0189   -1.9863   -1.8050 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0673   -2.8846   -1.9255 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8813   -4.0014   -2.7016 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2504   -2.6166   -1.2608 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3129   -3.5080   -1.3712 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3648   -1.4731   -0.4983 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5718   -1.2508    0.1480 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3136   -0.6144   -0.4035 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5538   -0.8465   -0.2289 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3857   -1.9395   -0.1173 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7481   -1.8662   -0.3990 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4721   -3.0277   -0.2494 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2600   -0.6629   -0.7979 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6066   -0.5628   -1.0833 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4355    0.4660   -0.9200 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9794    1.6715   -1.3257 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0920    0.3564   -0.6329 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2773   -1.1626    0.5900 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9520    0.1685    2.2455 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4776    1.1697    1.9752 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5102    1.6347    3.6954 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6800    4.4905    2.9388 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0799    5.4459   -0.2258 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9649    3.5278   -1.1988 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3339   -0.0735   -1.8664 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0759   -2.1813   -2.3231 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6241   -4.6817   -2.8146 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1764   -3.3052   -0.8816 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7601   -0.4537    0.7253 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4217    0.2630    0.1900 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9378   -2.8863    0.2055 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4592   -3.1116   -0.4193 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2252   -1.3496   -1.0068 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9556    1.7578   -1.5358 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4640    1.2236   -0.7275 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  2  0
  7  8  1  0
  7  9  1  0
  9 10  2  0
 10 11  1  0
 10 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 18 20  2  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 22 24  2  0
  2 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 27 29  2  0
 29 30  1  0
 29 31  1  0
 31 32  1  0
 31 33  2  0
 15  4  1  0
 24 16  1  0
 33 25  1  0
 13  6  1  0
  4 34  1  1
  5 35  1  0
  5 36  1  0
  8 37  1  0
  9 38  1  0
 11 39  1  0
 12 40  1  0
 15 41  1  6
 17 42  1  0
 19 43  1  0
 21 44  1  0
 23 45  1  0
 24 46  1  0
 26 47  1  0
 28 48  1  0
 30 49  1  0
 32 50  1  0
 33 51  1  0
M  END

  Mrv0541 02241221532D          

 33 36  0  0  1  0            999 V2000
    2.1080  -13.5256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8183  -13.9360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3942  -13.9325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8114  -14.7566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5287  -13.5360    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3907  -14.7532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5149  -15.1773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1011  -15.1704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2356  -13.9497    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2287  -14.7705    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1011  -15.9981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9597  -13.5429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6736  -13.9601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9631  -12.7118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3943  -13.5531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6874  -12.3014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4012  -12.7256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1219  -12.3117    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6817  -13.5165    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1050  -13.9721    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9403  -15.1879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9345  -16.0129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2172  -16.4205    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6462  -16.4304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6403  -17.2546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3519  -17.6720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0692  -17.2645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0749  -16.4395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3633  -16.0221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7808  -17.6820    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7923  -16.0320    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3461  -18.4970    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6959  -11.4762    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  1  0  0  0  0
  7 10  1  0  0  0  0
  8 11  1  0  0  0  0
  9 12  1  6  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  2  0  0  0  0
 15 17  2  0  0  0  0
 17 18  1  0  0  0  0
  6  8  1  0  0  0  0
  9 10  1  0  0  0  0
 16 17  1  0  0  0  0
  3 19  1  0  0  0  0
 15 20  1  0  0  0  0
 10 21  1  1  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 24  1  0  0  0  0
 27 30  1  0  0  0  0
 28 31  1  0  0  0  0
 26 32  1  0  0  0  0
 16 33  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0041598

> <DATABASE_NAME>
hmdb

> <SMILES>
OC1=CC(O)=C2C[C@H](OC(=O)C3=CC(O)=C(O)C(O)=C3)[C@H](OC2=C1)C1=CC(O)=C(O)C(O)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C22H18O11/c23-10-5-12(24)11-7-18(33-22(31)9-3-15(27)20(30)16(28)4-9)21(32-17(11)6-10)8-1-13(25)19(29)14(26)2-8/h1-6,18,21,23-30H,7H2/t18-,21+/m0/s1

> <INCHI_KEY>
WMBWREPUVVBILR-GHTZIAJQSA-N

> <FORMULA>
C22H18O11

> <MOLECULAR_WEIGHT>
458.3717

> <EXACT_MASS>
458.084911418

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_AVERAGE_POLARIZABILITY>
42.868705283336034

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2R,3S)-5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-3-yl 3,4,5-trihydroxybenzoate

> <ALOGPS_LOGP>
2.38

> <JCHEM_LOGP>
3.0761455773333326

> <ALOGPS_LOGS>
-3.80

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.719241714639647

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.992993558286566

> <JCHEM_PKA_STRONGEST_BASIC>
-5.423934990004846

> <JCHEM_POLAR_SURFACE_AREA>
197.36999999999998

> <JCHEM_REFRACTIVITY>
111.74529999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.28e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
gallocatechin 3-O-gallate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0041598
     RDKit          3D
3-Galloylgallocatechin
 51 54  0  0  0  0  0  0  0  0999 V2000
    1.6739   -2.0875    0.4437 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1363   -0.9696    0.0758 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2496    0.0869   -0.0159 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1444   -0.0812    0.2956 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4344    0.7840    1.4525 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2988    1.9439    1.2195 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5903    2.7300    2.3330 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1009    2.4495    3.6010 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4041    3.8218    2.1120 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9035    4.1219    0.8608 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7273    5.2450    0.6914 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5868    3.3119   -0.2158 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7759    2.2154   -0.0219 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4617    1.4111   -1.0912 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9518    0.1198   -0.9379 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0951   -0.8321   -1.0517 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0189   -1.9863   -1.8050 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0673   -2.8846   -1.9255 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8813   -4.0014   -2.7016 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2504   -2.6166   -1.2608 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3129   -3.5080   -1.3712 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3648   -1.4731   -0.4983 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5718   -1.2508    0.1480 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3136   -0.6144   -0.4035 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5538   -0.8465   -0.2289 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3857   -1.9395   -0.1173 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7481   -1.8662   -0.3990 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4721   -3.0277   -0.2494 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2600   -0.6629   -0.7979 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6066   -0.5628   -1.0833 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4355    0.4660   -0.9200 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9794    1.6715   -1.3257 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0920    0.3564   -0.6329 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2773   -1.1626    0.5900 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9520    0.1685    2.2455 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4776    1.1697    1.9752 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5102    1.6347    3.6954 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6800    4.4905    2.9388 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0799    5.4459   -0.2258 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9649    3.5278   -1.1988 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3339   -0.0735   -1.8664 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0759   -2.1813   -2.3231 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6241   -4.6817   -2.8146 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1764   -3.3052   -0.8816 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7601   -0.4537    0.7253 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4217    0.2630    0.1900 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9378   -2.8863    0.2055 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4592   -3.1116   -0.4193 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2252   -1.3496   -1.0068 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9556    1.7578   -1.5358 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4640    1.2236   -0.7275 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  2  0
  7  8  1  0
  7  9  1  0
  9 10  2  0
 10 11  1  0
 10 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 18 20  2  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 22 24  2  0
  2 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 27 29  2  0
 29 30  1  0
 29 31  1  0
 31 32  1  0
 31 33  2  0
 15  4  1  0
 24 16  1  0
 33 25  1  0
 13  6  1  0
  4 34  1  1
  5 35  1  0
  5 36  1  0
  8 37  1  0
  9 38  1  0
 11 39  1  0
 12 40  1  0
 15 41  1  6
 17 42  1  0
 19 43  1  0
 21 44  1  0
 23 45  1  0
 24 46  1  0
 26 47  1  0
 28 48  1  0
 30 49  1  0
 32 50  1  0
 33 51  1  0
M  END

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0       3.935 -25.248   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       5.261 -26.014   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.603 -26.007   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.248 -27.546   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0       6.587 -25.267   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0       2.596 -27.539   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       6.561 -28.331   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       3.922 -28.318   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       7.906 -26.039   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       7.894 -27.572   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       3.922 -29.863   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       9.258 -25.280   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      10.591 -26.059   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       9.264 -23.729   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      11.936 -25.299   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      10.616 -22.963   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      11.949 -23.754   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      13.294 -22.982   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0       1.273 -25.231   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0      13.263 -26.081   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0       9.222 -28.351   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       9.211 -29.891   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       7.872 -30.652   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0      10.540 -30.670   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      10.529 -32.209   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      11.857 -32.988   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      13.196 -32.227   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      13.206 -30.687   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      11.878 -29.908   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      14.524 -33.006   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0      14.546 -29.926   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0      11.846 -34.528   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0      10.632 -21.422   0.000  0.00  0.00           O+0
CONECT    1    2    3                                                       
CONECT    2    1    4    5                                                  
CONECT    3    1    6   19                                                  
CONECT    4    2    7    8                                                  
CONECT    5    2    9                                                       
CONECT    6    3    8                                                       
CONECT    7    4   10                                                       
CONECT    8    4   11    6                                                  
CONECT    9    5   12   10                                                  
CONECT   10    7    9   21                                                  
CONECT   11    8                                                            
CONECT   12    9   13   14                                                  
CONECT   13   12   15                                                       
CONECT   14   12   16                                                       
CONECT   15   13   17   20                                                  
CONECT   16   14   17   33                                                  
CONECT   17   15   18   16                                                  
CONECT   18   17                                                            
CONECT   19    3                                                            
CONECT   20   15                                                            
CONECT   21   10   22                                                       
CONECT   22   21   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   25   29                                                  
CONECT   25   24   26                                                       
CONECT   26   25   27   32                                                  
CONECT   27   26   28   30                                                  
CONECT   28   27   29   31                                                  
CONECT   29   28   24                                                       
CONECT   30   27                                                            
CONECT   31   28                                                            
CONECT   32   26                                                            
CONECT   33   16                                                            
MASTER        0    0    0    0    0    0    0    0   33    0   72    0
END

COMPND    HMDB0041598
HETATM    1  O1  UNL     1       1.674  -2.087   0.444  1.00  0.00           O  
HETATM    2  C1  UNL     1       2.136  -0.970   0.076  1.00  0.00           C  
HETATM    3  O2  UNL     1       1.250   0.087  -0.016  1.00  0.00           O  
HETATM    4  C2  UNL     1      -0.144  -0.081   0.296  1.00  0.00           C  
HETATM    5  C3  UNL     1      -0.434   0.784   1.452  1.00  0.00           C  
HETATM    6  C4  UNL     1      -1.299   1.944   1.220  1.00  0.00           C  
HETATM    7  C5  UNL     1      -1.590   2.730   2.333  1.00  0.00           C  
HETATM    8  O3  UNL     1      -1.101   2.450   3.601  1.00  0.00           O  
HETATM    9  C6  UNL     1      -2.404   3.822   2.112  1.00  0.00           C  
HETATM   10  C7  UNL     1      -2.903   4.122   0.861  1.00  0.00           C  
HETATM   11  O4  UNL     1      -3.727   5.245   0.691  1.00  0.00           O  
HETATM   12  C8  UNL     1      -2.587   3.312  -0.216  1.00  0.00           C  
HETATM   13  C9  UNL     1      -1.776   2.215  -0.022  1.00  0.00           C  
HETATM   14  O5  UNL     1      -1.462   1.411  -1.091  1.00  0.00           O  
HETATM   15  C10 UNL     1      -0.952   0.120  -0.938  1.00  0.00           C  
HETATM   16  C11 UNL     1      -2.095  -0.832  -1.052  1.00  0.00           C  
HETATM   17  C12 UNL     1      -2.019  -1.986  -1.805  1.00  0.00           C  
HETATM   18  C13 UNL     1      -3.067  -2.885  -1.926  1.00  0.00           C  
HETATM   19  O6  UNL     1      -2.881  -4.001  -2.702  1.00  0.00           O  
HETATM   20  C14 UNL     1      -4.250  -2.617  -1.261  1.00  0.00           C  
HETATM   21  O7  UNL     1      -5.313  -3.508  -1.371  1.00  0.00           O  
HETATM   22  C15 UNL     1      -4.365  -1.473  -0.498  1.00  0.00           C  
HETATM   23  O8  UNL     1      -5.572  -1.251   0.148  1.00  0.00           O  
HETATM   24  C16 UNL     1      -3.314  -0.614  -0.403  1.00  0.00           C  
HETATM   25  C17 UNL     1       3.554  -0.847  -0.229  1.00  0.00           C  
HETATM   26  C18 UNL     1       4.386  -1.939  -0.117  1.00  0.00           C  
HETATM   27  C19 UNL     1       5.748  -1.866  -0.399  1.00  0.00           C  
HETATM   28  O9  UNL     1       6.472  -3.028  -0.249  1.00  0.00           O  
HETATM   29  C20 UNL     1       6.260  -0.663  -0.798  1.00  0.00           C  
HETATM   30  O10 UNL     1       7.607  -0.563  -1.083  1.00  0.00           O  
HETATM   31  C21 UNL     1       5.435   0.466  -0.920  1.00  0.00           C  
HETATM   32  O11 UNL     1       5.979   1.672  -1.326  1.00  0.00           O  
HETATM   33  C22 UNL     1       4.092   0.356  -0.633  1.00  0.00           C  
HETATM   34  H1  UNL     1      -0.277  -1.163   0.590  1.00  0.00           H  
HETATM   35  H2  UNL     1      -0.952   0.169   2.246  1.00  0.00           H  
HETATM   36  H3  UNL     1       0.478   1.170   1.975  1.00  0.00           H  
HETATM   37  H4  UNL     1      -0.510   1.635   3.695  1.00  0.00           H  
HETATM   38  H5  UNL     1      -2.680   4.490   2.939  1.00  0.00           H  
HETATM   39  H6  UNL     1      -4.080   5.446  -0.226  1.00  0.00           H  
HETATM   40  H7  UNL     1      -2.965   3.528  -1.199  1.00  0.00           H  
HETATM   41  H8  UNL     1      -0.334  -0.074  -1.866  1.00  0.00           H  
HETATM   42  H9  UNL     1      -1.076  -2.181  -2.323  1.00  0.00           H  
HETATM   43  H10 UNL     1      -3.624  -4.682  -2.815  1.00  0.00           H  
HETATM   44  H11 UNL     1      -6.176  -3.305  -0.882  1.00  0.00           H  
HETATM   45  H12 UNL     1      -5.760  -0.454   0.725  1.00  0.00           H  
HETATM   46  H13 UNL     1      -3.422   0.263   0.190  1.00  0.00           H  
HETATM   47  H14 UNL     1       3.938  -2.886   0.205  1.00  0.00           H  
HETATM   48  H15 UNL     1       7.459  -3.112  -0.419  1.00  0.00           H  
HETATM   49  H16 UNL     1       8.225  -1.350  -1.007  1.00  0.00           H  
HETATM   50  H17 UNL     1       6.956   1.758  -1.536  1.00  0.00           H  
HETATM   51  H18 UNL     1       3.464   1.224  -0.728  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3   25
CONECT    3    4
CONECT    4    5   15   34
CONECT    5    6   35   36
CONECT    6    7    7   13
CONECT    7    8    9
CONECT    8   37
CONECT    9   10   10   38
CONECT   10   11   12
CONECT   11   39
CONECT   12   13   13   40
CONECT   13   14
CONECT   14   15
CONECT   15   16   41
CONECT   16   17   17   24
CONECT   17   18   42
CONECT   18   19   20   20
CONECT   19   43
CONECT   20   21   22
CONECT   21   44
CONECT   22   23   24   24
CONECT   23   45
CONECT   24   46
CONECT   25   26   26   33
CONECT   26   27   47
CONECT   27   28   29   29
CONECT   28   48
CONECT   29   30   31
CONECT   30   49
CONECT   31   32   33   33
CONECT   32   50
CONECT   33   51
END

HMDB0041598
     RDKit          3D
3-Galloylgallocatechin
 51 54  0  0  0  0  0  0  0  0999 V2000
    1.6739   -2.0875    0.4437 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1363   -0.9696    0.0758 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2496    0.0869   -0.0159 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1444   -0.0812    0.2956 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4344    0.7840    1.4525 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2988    1.9439    1.2195 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5903    2.7300    2.3330 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1009    2.4495    3.6010 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4041    3.8218    2.1120 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9035    4.1219    0.8608 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7273    5.2450    0.6914 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5868    3.3119   -0.2158 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7759    2.2154   -0.0219 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4617    1.4111   -1.0912 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9518    0.1198   -0.9379 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0951   -0.8321   -1.0517 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0189   -1.9863   -1.8050 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0673   -2.8846   -1.9255 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8813   -4.0014   -2.7016 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2504   -2.6166   -1.2608 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3129   -3.5080   -1.3712 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3648   -1.4731   -0.4983 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5718   -1.2508    0.1480 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3136   -0.6144   -0.4035 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5538   -0.8465   -0.2289 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3857   -1.9395   -0.1173 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7481   -1.8662   -0.3990 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4721   -3.0277   -0.2494 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2600   -0.6629   -0.7979 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6066   -0.5628   -1.0833 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4355    0.4660   -0.9200 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9794    1.6715   -1.3257 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0920    0.3564   -0.6329 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2773   -1.1626    0.5900 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9520    0.1685    2.2455 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4776    1.1697    1.9752 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5102    1.6347    3.6954 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6800    4.4905    2.9388 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0799    5.4459   -0.2258 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9649    3.5278   -1.1988 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3339   -0.0735   -1.8664 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0759   -2.1813   -2.3231 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6241   -4.6817   -2.8146 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1764   -3.3052   -0.8816 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7601   -0.4537    0.7253 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4217    0.2630    0.1900 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9378   -2.8863    0.2055 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4592   -3.1116   -0.4193 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2252   -1.3496   -1.0068 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9556    1.7578   -1.5358 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4640    1.2236   -0.7275 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  2  0
  7  8  1  0
  7  9  1  0
  9 10  2  0
 10 11  1  0
 10 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 18 20  2  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 22 24  2  0
  2 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 27 29  2  0
 29 30  1  0
 29 31  1  0
 31 32  1  0
 31 33  2  0
 15  4  1  0
 24 16  1  0
 33 25  1  0
 13  6  1  0
  4 34  1  1
  5 35  1  0
  5 36  1  0
  8 37  1  0
  9 38  1  0
 11 39  1  0
 12 40  1  0
 15 41  1  6
 17 42  1  0
 19 43  1  0
 21 44  1  0
 23 45  1  0
 24 46  1  0
 26 47  1  0
 28 48  1  0
 30 49  1  0
 32 50  1  0
 33 51  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
(+)-Gallocatechin-3-O-gallate	ChEBI
(+)-Gallocatechol gallate	ChEBI
(2R,3S)-5,7-Dihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-3-yl 3,4,5-trihydroxybenzoate	ChEBI
(+)-Gallocatechin-3-O-gallic acid	Generator
(+)-Gallocatechol gallic acid	Generator
(2R,3S)-5,7-Dihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-3-yl 3,4,5-trihydroxybenzoic acid	Generator
(+)-Gallocatechin 3-O-gallate	HMDB
Gallocatechin 3-gallate	HMDB
Gallocatechin 3-O-gallate	HMDB
Gallocatechin 3-O-gallic acid	Generator
Gallocatechin gallate	MeSH
Gallocatechin-3-gallate	MeSH
Gallocatechin 3-gallic acid	Generator

Chemical Formula

C₂₂H₁₈O₁₁

Average Molecular Weight

458.3717

Monoisotopic Molecular Weight

458.084911418

IUPAC Name

(2R,3S)-5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-3-yl 3,4,5-trihydroxybenzoate

Traditional Name

gallocatechin 3-O-gallate

CAS Registry Number

5127-64-0

SMILES

OC1=CC(O)=C2C[C@H](OC(=O)C3=CC(O)=C(O)C(O)=C3)[C@H](OC2=C1)C1=CC(O)=C(O)C(O)=C1

InChI Identifier

InChI=1S/C22H18O11/c23-10-5-12(24)11-7-18(33-22(31)9-3-15(27)20(30)16(28)4-9)21(32-17(11)6-10)8-1-13(25)19(29)14(26)2-8/h1-6,18,21,23-30H,7H2/t18-,21+/m0/s1

InChI Key

WMBWREPUVVBILR-GHTZIAJQSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as catechin gallates. These are organic compounds containing a gallate moiety glycosidically linked to a catechin.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Flavonoids

Sub Class

Flavans

Direct Parent

Catechin gallates

Alternative Parents

Substituents

Catechin gallate
Epigallocatechin
3'-hydroxyflavonoid
4'-hydroxyflavonoid
5-hydroxyflavonoid
7-hydroxyflavonoid
Hydroxyflavonoid
Galloyl ester
Gallic acid or derivatives
P-hydroxybenzoic acid alkyl ester
M-hydroxybenzoic acid ester
P-hydroxybenzoic acid ester
Benzoate ester
Chromane
Benzopyran
1-benzopyran
Pyrogallol derivative
Benzenetriol
Benzoic acid or derivatives
Benzoyl
Alkyl aryl ether
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Phenol
Benzenoid
Monocyclic benzene moiety
Carboxylic acid ester
Carboxylic acid derivative
Polyol
Oxacycle
Ether
Organoheterocyclic compound
Monocarboxylic acid or derivatives
Organic oxide
Organic oxygen compound
Hydrocarbon derivative
Organooxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Flavans, Flavanols and Leucoanthocyanidins (LMPK12020120 )

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0041598)
Cytoplasm (HMDB: HMDB0041598)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0041598)

Source

Exogenous

Exogenous (HMDB: HMDB0041598)

Food

Food (HMDB: HMDB0041598)

Nut

Almond (FooDB: FOOD00148)
Brazil nut (FooDB: FOOD00024)
Cashew nut (FooDB: FOOD00011)
Peanut (FooDB: FOOD00016)
Pecan nut (FooDB: FOOD00044)
Pine nut (FooDB: FOOD00138)
Pistachio (FooDB: FOOD00140)
Common walnut (FooDB: FOOD00094)
Common hazelnut (FooDB: FOOD00062)
Macadamia nut (M. tetraphylla) (FooDB: FOOD00225)

Vegetable

Fruit vegetable

Avocado (FooDB: FOOD00130)

Fruit

Tropical fruit

Banana (FooDB: FOOD00208)
Kiwi (FooDB: FOOD00004)
Pineapple (FooDB: FOOD00012)

Citrus

Sweet orange (FooDB: FOOD00057)

Berry

Common grape (FooDB: FOOD00204)
Sea-buckthornberry (FooDB: FOOD00087)

Tea

Herb and spice

Herb

Peppermint (FooDB: FOOD00113)
German camomile (FooDB: FOOD00107)

Endogenous

Plant

Plant (HMDB: HMDB0041598)

Process

Not Available

Role

Biological role

Nutrient (HMDB: HMDB0041598)

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	0.073 g/L	ALOGPS
logP	2.38	ALOGPS
logP	3.08	ChemAxon
logS	-3.8	ALOGPS
pKa (Strongest Acidic)	7.99	ChemAxon
pKa (Strongest Basic)	-5.4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	8	ChemAxon
Polar Surface Area	197.37 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	111.75 m³·mol⁻¹	ChemAxon
Polarizability	42.87 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	204.364	31661259
DarkChem	[M-H]-	199.223	31661259
DeepCCS	[M+H]+	205.067	30932474
DeepCCS	[M-H]-	202.671	30932474
DeepCCS	[M-2H]-	235.845	30932474
DeepCCS	[M+Na]+	211.174	30932474
AllCCS	[M+H]+	205.0	32859911
AllCCS	[M+H-H2O]+	202.6	32859911
AllCCS	[M+NH4]+	207.2	32859911
AllCCS	[M+Na]+	207.8	32859911
AllCCS	[M-H]-	200.9	32859911
AllCCS	[M+Na-2H]-	200.8	32859911
AllCCS	[M+HCOO]-	200.8	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
3-Galloylgallocatechin	OC1=CC(O)=C2C[C@H](OC(=O)C3=CC(O)=C(O)C(O)=C3)[C@H](OC2=C1)C1=CC(O)=C(O)C(O)=C1	6487.5	Standard polar	33892256
3-Galloylgallocatechin	OC1=CC(O)=C2C[C@H](OC(=O)C3=CC(O)=C(O)C(O)=C3)[C@H](OC2=C1)C1=CC(O)=C(O)C(O)=C1	4446.2	Standard non polar	33892256
3-Galloylgallocatechin	OC1=CC(O)=C2C[C@H](OC(=O)C3=CC(O)=C(O)C(O)=C3)[C@H](OC2=C1)C1=CC(O)=C(O)C(O)=C1	4676.7	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
3-Galloylgallocatechin,1TMS,isomer #1	C[Si](C)(C)OC1=CC(O)=C2C[C@H](OC(=O)C3=CC(O)=C(O)C(O)=C3)[C@@H](C3=CC(O)=C(O)C(O)=C3)OC2=C1	4577.8	Semi standard non polar	33892256
3-Galloylgallocatechin,1TMS,isomer #2	C[Si](C)(C)OC1=CC(O)=CC2=C1C[C@H](OC(=O)C1=CC(O)=C(O)C(O)=C1)[C@@H](C1=CC(O)=C(O)C(O)=C1)O2	4546.7	Semi standard non polar	33892256
3-Galloylgallocatechin,1TMS,isomer #3	C[Si](C)(C)OC1=CC(C(=O)O[C@H]2CC3=C(O)C=C(O)C=C3O[C@@H]2C2=CC(O)=C(O)C(O)=C2)=CC(O)=C1O	4589.0	Semi standard non polar	33892256
3-Galloylgallocatechin,1TMS,isomer #4	C[Si](C)(C)OC1=C(O)C=C(C(=O)O[C@H]2CC3=C(O)C=C(O)C=C3O[C@@H]2C2=CC(O)=C(O)C(O)=C2)C=C1O	4565.0	Semi standard non polar	33892256
3-Galloylgallocatechin,1TMS,isomer #5	C[Si](C)(C)OC1=CC([C@H]2OC3=CC(O)=CC(O)=C3C[C@@H]2OC(=O)C2=CC(O)=C(O)C(O)=C2)=CC(O)=C1O	4577.8	Semi standard non polar	33892256
3-Galloylgallocatechin,1TMS,isomer #6	C[Si](C)(C)OC1=C(O)C=C([C@H]2OC3=CC(O)=CC(O)=C3C[C@@H]2OC(=O)C2=CC(O)=C(O)C(O)=C2)C=C1O	4565.2	Semi standard non polar	33892256
3-Galloylgallocatechin,2TMS,isomer #1	C[Si](C)(C)OC1=CC2=C(C[C@H](OC(=O)C3=CC(O)=C(O)C(O)=C3)[C@@H](C3=CC(O)=C(O)C(O)=C3)O2)C(O[Si](C)(C)C)=C1	4370.9	Semi standard non polar	33892256
3-Galloylgallocatechin,2TMS,isomer #10	C[Si](C)(C)OC1=CC(C(=O)O[C@H]2CC3=C(O)C=C(O)C=C3O[C@@H]2C2=CC(O)=C(O)C(O[Si](C)(C)C)=C2)=CC(O)=C1O	4407.6	Semi standard non polar	33892256
3-Galloylgallocatechin,2TMS,isomer #11	C[Si](C)(C)OC1=CC(C(=O)O[C@H]2CC3=C(O)C=C(O)C=C3O[C@@H]2C2=CC(O)=C(O[Si](C)(C)C)C(O)=C2)=CC(O)=C1O	4429.2	Semi standard non polar	33892256
3-Galloylgallocatechin,2TMS,isomer #12	C[Si](C)(C)OC1=CC(C(=O)O[C@H]2CC3=C(O)C=C(O)C=C3O[C@@H]2C2=CC(O)=C(O)C(O)=C2)=CC(O[Si](C)(C)C)=C1O	4471.3	Semi standard non polar	33892256
3-Galloylgallocatechin,2TMS,isomer #13	C[Si](C)(C)OC1=CC(C(=O)O[C@H]2CC3=C(O)C=C(O)C=C3O[C@@H]2C2=CC(O)=C(O)C(O)=C2)=CC(O)=C1O[Si](C)(C)C	4405.8	Semi standard non polar	33892256
3-Galloylgallocatechin,2TMS,isomer #14	C[Si](C)(C)OC1=CC([C@H]2OC3=CC(O)=CC(O)=C3C[C@@H]2OC(=O)C2=CC(O)=C(O[Si](C)(C)C)C(O)=C2)=CC(O)=C1O	4405.5	Semi standard non polar	33892256
3-Galloylgallocatechin,2TMS,isomer #15	C[Si](C)(C)OC1=C(O)C=C(C(=O)O[C@H]2CC3=C(O)C=C(O)C=C3O[C@@H]2C2=CC(O)=C(O[Si](C)(C)C)C(O)=C2)C=C1O	4423.6	Semi standard non polar	33892256
3-Galloylgallocatechin,2TMS,isomer #16	C[Si](C)(C)OC1=CC([C@H]2OC3=CC(O)=CC(O)=C3C[C@@H]2OC(=O)C2=CC(O)=C(O)C(O)=C2)=CC(O[Si](C)(C)C)=C1O	4448.4	Semi standard non polar	33892256
3-Galloylgallocatechin,2TMS,isomer #17	C[Si](C)(C)OC1=CC([C@H]2OC3=CC(O)=CC(O)=C3C[C@@H]2OC(=O)C2=CC(O)=C(O)C(O)=C2)=CC(O)=C1O[Si](C)(C)C	4393.9	Semi standard non polar	33892256
3-Galloylgallocatechin,2TMS,isomer #2	C[Si](C)(C)OC1=CC(O)=C2C[C@H](OC(=O)C3=CC(O)=C(O)C(O)=C3)[C@@H](C3=CC(O)=C(O)C(O[Si](C)(C)C)=C3)OC2=C1	4409.2	Semi standard non polar	33892256
3-Galloylgallocatechin,2TMS,isomer #3	C[Si](C)(C)OC1=CC(O)=C2C[C@H](OC(=O)C3=CC(O)=C(O)C(O)=C3)[C@@H](C3=CC(O)=C(O[Si](C)(C)C)C(O)=C3)OC2=C1	4387.0	Semi standard non polar	33892256
3-Galloylgallocatechin,2TMS,isomer #4	C[Si](C)(C)OC1=CC(O)=C2C[C@H](OC(=O)C3=CC(O)=C(O)C(O[Si](C)(C)C)=C3)[C@@H](C3=CC(O)=C(O)C(O)=C3)OC2=C1	4428.4	Semi standard non polar	33892256
3-Galloylgallocatechin,2TMS,isomer #5	C[Si](C)(C)OC1=CC(O)=C2C[C@H](OC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(O)=C3)[C@@H](C3=CC(O)=C(O)C(O)=C3)OC2=C1	4398.2	Semi standard non polar	33892256
3-Galloylgallocatechin,2TMS,isomer #6	C[Si](C)(C)OC1=CC(C(=O)O[C@H]2CC3=C(C=C(O)C=C3O[Si](C)(C)C)O[C@@H]2C2=CC(O)=C(O)C(O)=C2)=CC(O)=C1O	4402.9	Semi standard non polar	33892256
3-Galloylgallocatechin,2TMS,isomer #7	C[Si](C)(C)OC1=CC(O)=CC2=C1C[C@H](OC(=O)C1=CC(O)=C(O[Si](C)(C)C)C(O)=C1)[C@@H](C1=CC(O)=C(O)C(O)=C1)O2	4356.2	Semi standard non polar	33892256
3-Galloylgallocatechin,2TMS,isomer #8	C[Si](C)(C)OC1=CC([C@H]2OC3=CC(O)=CC(O[Si](C)(C)C)=C3C[C@@H]2OC(=O)C2=CC(O)=C(O)C(O)=C2)=CC(O)=C1O	4385.7	Semi standard non polar	33892256
3-Galloylgallocatechin,2TMS,isomer #9	C[Si](C)(C)OC1=CC(O)=CC2=C1C[C@H](OC(=O)C1=CC(O)=C(O)C(O)=C1)[C@@H](C1=CC(O)=C(O[Si](C)(C)C)C(O)=C1)O2	4347.3	Semi standard non polar	33892256
3-Galloylgallocatechin,3TMS,isomer #1	C[Si](C)(C)OC1=CC2=C(C[C@H](OC(=O)C3=CC(O)=C(O)C(O[Si](C)(C)C)=C3)[C@@H](C3=CC(O)=C(O)C(O)=C3)O2)C(O[Si](C)(C)C)=C1	4232.9	Semi standard non polar	33892256
3-Galloylgallocatechin,3TMS,isomer #10	C[Si](C)(C)OC1=CC(O)=C2C[C@H](OC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(O)=C3)[C@@H](C3=CC(O)=C(O[Si](C)(C)C)C(O)=C3)OC2=C1	4198.9	Semi standard non polar	33892256
3-Galloylgallocatechin,3TMS,isomer #11	C[Si](C)(C)OC1=CC(O)=C2C[C@H](OC(=O)C3=CC(O[Si](C)(C)C)=C(O)C(O[Si](C)(C)C)=C3)[C@@H](C3=CC(O)=C(O)C(O)=C3)OC2=C1	4317.1	Semi standard non polar	33892256
3-Galloylgallocatechin,3TMS,isomer #12	C[Si](C)(C)OC1=CC(O)=C2C[C@H](OC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)[C@@H](C3=CC(O)=C(O)C(O)=C3)OC2=C1	4266.4	Semi standard non polar	33892256
3-Galloylgallocatechin,3TMS,isomer #13	C[Si](C)(C)OC1=CC(C(=O)O[C@H]2CC3=C(C=C(O)C=C3O[Si](C)(C)C)O[C@@H]2C2=CC(O)=C(O)C(O[Si](C)(C)C)=C2)=CC(O)=C1O	4231.4	Semi standard non polar	33892256
3-Galloylgallocatechin,3TMS,isomer #14	C[Si](C)(C)OC1=CC(C(=O)O[C@H]2CC3=C(C=C(O)C=C3O[Si](C)(C)C)O[C@@H]2C2=CC(O)=C(O[Si](C)(C)C)C(O)=C2)=CC(O)=C1O	4187.6	Semi standard non polar	33892256
3-Galloylgallocatechin,3TMS,isomer #15	C[Si](C)(C)OC1=CC(C(=O)O[C@H]2CC3=C(C=C(O)C=C3O[Si](C)(C)C)O[C@@H]2C2=CC(O)=C(O)C(O)=C2)=CC(O[Si](C)(C)C)=C1O	4291.3	Semi standard non polar	33892256
3-Galloylgallocatechin,3TMS,isomer #16	C[Si](C)(C)OC1=CC(O)=CC2=C1C[C@H](OC(=O)C1=CC(O)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C1)[C@@H](C1=CC(O)=C(O)C(O)=C1)O2	4243.4	Semi standard non polar	33892256
3-Galloylgallocatechin,3TMS,isomer #17	C[Si](C)(C)OC1=CC([C@H]2OC3=CC(O)=CC(O[Si](C)(C)C)=C3C[C@@H]2OC(=O)C2=CC(O)=C(O[Si](C)(C)C)C(O)=C2)=CC(O)=C1O	4176.8	Semi standard non polar	33892256
3-Galloylgallocatechin,3TMS,isomer #18	C[Si](C)(C)OC1=CC(O)=CC2=C1C[C@H](OC(=O)C1=CC(O)=C(O[Si](C)(C)C)C(O)=C1)[C@@H](C1=CC(O)=C(O[Si](C)(C)C)C(O)=C1)O2	4144.9	Semi standard non polar	33892256
3-Galloylgallocatechin,3TMS,isomer #19	C[Si](C)(C)OC1=CC([C@H]2OC3=CC(O)=CC(O[Si](C)(C)C)=C3C[C@@H]2OC(=O)C2=CC(O)=C(O)C(O)=C2)=CC(O[Si](C)(C)C)=C1O	4266.9	Semi standard non polar	33892256
3-Galloylgallocatechin,3TMS,isomer #2	C[Si](C)(C)OC1=CC2=C(C[C@H](OC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(O)=C3)[C@@H](C3=CC(O)=C(O)C(O)=C3)O2)C(O[Si](C)(C)C)=C1	4181.9	Semi standard non polar	33892256
3-Galloylgallocatechin,3TMS,isomer #20	C[Si](C)(C)OC1=CC(O)=CC2=C1C[C@H](OC(=O)C1=CC(O)=C(O)C(O)=C1)[C@@H](C1=CC(O)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C1)O2	4239.5	Semi standard non polar	33892256
3-Galloylgallocatechin,3TMS,isomer #21	C[Si](C)(C)OC1=CC(C(=O)O[C@H]2CC3=C(O)C=C(O)C=C3O[C@@H]2C2=CC(O[Si](C)(C)C)=C(O)C(O[Si](C)(C)C)=C2)=CC(O)=C1O	4295.5	Semi standard non polar	33892256
3-Galloylgallocatechin,3TMS,isomer #22	C[Si](C)(C)OC1=CC(C(=O)O[C@H]2CC3=C(O)C=C(O)C=C3O[C@@H]2C2=CC(O)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)=CC(O)=C1O	4264.6	Semi standard non polar	33892256
3-Galloylgallocatechin,3TMS,isomer #23	C[Si](C)(C)OC1=CC([C@H]2OC3=CC(O)=CC(O)=C3C[C@@H]2OC(=O)C2=CC(O[Si](C)(C)C)=C(O)C(O[Si](C)(C)C)=C2)=CC(O)=C1O	4298.5	Semi standard non polar	33892256
3-Galloylgallocatechin,3TMS,isomer #24	C[Si](C)(C)OC1=CC([C@H]2OC3=CC(O)=CC(O)=C3C[C@@H]2OC(=O)C2=CC(O)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)=CC(O)=C1O	4252.1	Semi standard non polar	33892256
3-Galloylgallocatechin,3TMS,isomer #25	C[Si](C)(C)OC1=CC(C(=O)O[C@H]2CC3=C(O)C=C(O)C=C3O[C@@H]2C2=CC(O)=C(O[Si](C)(C)C)C(O)=C2)=CC(O[Si](C)(C)C)=C1O	4272.9	Semi standard non polar	33892256
3-Galloylgallocatechin,3TMS,isomer #26	C[Si](C)(C)OC1=CC(C(=O)O[C@H]2CC3=C(O)C=C(O)C=C3O[C@@H]2C2=CC(O)=C(O[Si](C)(C)C)C(O)=C2)=CC(O)=C1O[Si](C)(C)C	4234.4	Semi standard non polar	33892256
3-Galloylgallocatechin,3TMS,isomer #27	C[Si](C)(C)OC1=CC(C(=O)O[C@H]2CC3=C(O)C=C(O)C=C3O[C@@H]2C2=CC(O)=C(O)C(O)=C2)=CC(O[Si](C)(C)C)=C1O[Si](C)(C)C	4288.4	Semi standard non polar	33892256
3-Galloylgallocatechin,3TMS,isomer #28	C[Si](C)(C)OC1=CC([C@H]2OC3=CC(O)=CC(O)=C3C[C@@H]2OC(=O)C2=CC(O)=C(O[Si](C)(C)C)C(O)=C2)=CC(O[Si](C)(C)C)=C1O	4248.1	Semi standard non polar	33892256
3-Galloylgallocatechin,3TMS,isomer #29	C[Si](C)(C)OC1=CC([C@H]2OC3=CC(O)=CC(O)=C3C[C@@H]2OC(=O)C2=CC(O)=C(O[Si](C)(C)C)C(O)=C2)=CC(O)=C1O[Si](C)(C)C	4228.9	Semi standard non polar	33892256
3-Galloylgallocatechin,3TMS,isomer #3	C[Si](C)(C)OC1=CC2=C(C[C@H](OC(=O)C3=CC(O)=C(O)C(O)=C3)[C@@H](C3=CC(O)=C(O)C(O[Si](C)(C)C)=C3)O2)C(O[Si](C)(C)C)=C1	4212.7	Semi standard non polar	33892256
3-Galloylgallocatechin,3TMS,isomer #30	C[Si](C)(C)OC1=CC([C@H]2OC3=CC(O)=CC(O)=C3C[C@@H]2OC(=O)C2=CC(O)=C(O)C(O)=C2)=CC(O[Si](C)(C)C)=C1O[Si](C)(C)C	4291.2	Semi standard non polar	33892256
3-Galloylgallocatechin,3TMS,isomer #4	C[Si](C)(C)OC1=CC2=C(C[C@H](OC(=O)C3=CC(O)=C(O)C(O)=C3)[C@@H](C3=CC(O)=C(O[Si](C)(C)C)C(O)=C3)O2)C(O[Si](C)(C)C)=C1	4177.0	Semi standard non polar	33892256
3-Galloylgallocatechin,3TMS,isomer #5	C[Si](C)(C)OC1=CC(O)=C2C[C@H](OC(=O)C3=CC(O)=C(O)C(O)=C3)[C@@H](C3=CC(O[Si](C)(C)C)=C(O)C(O[Si](C)(C)C)=C3)OC2=C1	4290.3	Semi standard non polar	33892256
3-Galloylgallocatechin,3TMS,isomer #6	C[Si](C)(C)OC1=CC(O)=C2C[C@H](OC(=O)C3=CC(O)=C(O)C(O)=C3)[C@@H](C3=CC(O)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)OC2=C1	4257.4	Semi standard non polar	33892256
3-Galloylgallocatechin,3TMS,isomer #7	C[Si](C)(C)OC1=CC(O)=C2C[C@H](OC(=O)C3=CC(O)=C(O)C(O[Si](C)(C)C)=C3)[C@@H](C3=CC(O)=C(O)C(O[Si](C)(C)C)=C3)OC2=C1	4238.8	Semi standard non polar	33892256
3-Galloylgallocatechin,3TMS,isomer #8	C[Si](C)(C)OC1=CC(O)=C2C[C@H](OC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(O)=C3)[C@@H](C3=CC(O)=C(O)C(O[Si](C)(C)C)=C3)OC2=C1	4176.2	Semi standard non polar	33892256
3-Galloylgallocatechin,3TMS,isomer #9	C[Si](C)(C)OC1=CC(O)=C2C[C@H](OC(=O)C3=CC(O)=C(O)C(O[Si](C)(C)C)=C3)[C@@H](C3=CC(O)=C(O[Si](C)(C)C)C(O)=C3)OC2=C1	4182.0	Semi standard non polar	33892256
3-Galloylgallocatechin,4TMS,isomer #1	C[Si](C)(C)OC1=CC2=C(C[C@H](OC(=O)C3=CC(O[Si](C)(C)C)=C(O)C(O[Si](C)(C)C)=C3)[C@@H](C3=CC(O)=C(O)C(O)=C3)O2)C(O[Si](C)(C)C)=C1	4128.7	Semi standard non polar	33892256
3-Galloylgallocatechin,4TMS,isomer #10	C[Si](C)(C)OC1=CC(O)=C2C[C@H](OC(=O)C3=CC(O)=C(O)C(O[Si](C)(C)C)=C3)[C@@H](C3=CC(O[Si](C)(C)C)=C(O)C(O[Si](C)(C)C)=C3)OC2=C1	4072.9	Semi standard non polar	33892256
3-Galloylgallocatechin,4TMS,isomer #11	C[Si](C)(C)OC1=CC(O)=C2C[C@H](OC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(O)=C3)[C@@H](C3=CC(O[Si](C)(C)C)=C(O)C(O[Si](C)(C)C)=C3)OC2=C1	4076.5	Semi standard non polar	33892256
3-Galloylgallocatechin,4TMS,isomer #12	C[Si](C)(C)OC1=CC(O)=C2C[C@H](OC(=O)C3=CC(O)=C(O)C(O[Si](C)(C)C)=C3)[C@@H](C3=CC(O)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)OC2=C1	4065.9	Semi standard non polar	33892256
3-Galloylgallocatechin,4TMS,isomer #13	C[Si](C)(C)OC1=CC(O)=C2C[C@H](OC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(O)=C3)[C@@H](C3=CC(O)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)OC2=C1	4071.3	Semi standard non polar	33892256
3-Galloylgallocatechin,4TMS,isomer #14	C[Si](C)(C)OC1=CC(O)=C2C[C@H](OC(=O)C3=CC(O[Si](C)(C)C)=C(O)C(O[Si](C)(C)C)=C3)[C@@H](C3=CC(O)=C(O)C(O[Si](C)(C)C)=C3)OC2=C1	4077.3	Semi standard non polar	33892256
3-Galloylgallocatechin,4TMS,isomer #15	C[Si](C)(C)OC1=CC(O)=C2C[C@H](OC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)[C@@H](C3=CC(O)=C(O)C(O[Si](C)(C)C)=C3)OC2=C1	4048.1	Semi standard non polar	33892256
3-Galloylgallocatechin,4TMS,isomer #16	C[Si](C)(C)OC1=CC(O)=C2C[C@H](OC(=O)C3=CC(O[Si](C)(C)C)=C(O)C(O[Si](C)(C)C)=C3)[C@@H](C3=CC(O)=C(O[Si](C)(C)C)C(O)=C3)OC2=C1	4090.2	Semi standard non polar	33892256
3-Galloylgallocatechin,4TMS,isomer #17	C[Si](C)(C)OC1=CC(O)=C2C[C@H](OC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)[C@@H](C3=CC(O)=C(O[Si](C)(C)C)C(O)=C3)OC2=C1	4072.7	Semi standard non polar	33892256
3-Galloylgallocatechin,4TMS,isomer #18	C[Si](C)(C)OC1=CC(O)=C2C[C@H](OC(=O)C3=CC(O[Si](C)(C)C)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)[C@@H](C3=CC(O)=C(O)C(O)=C3)OC2=C1	4203.2	Semi standard non polar	33892256
3-Galloylgallocatechin,4TMS,isomer #19	C[Si](C)(C)OC1=CC(C(=O)O[C@H]2CC3=C(C=C(O)C=C3O[Si](C)(C)C)O[C@@H]2C2=CC(O[Si](C)(C)C)=C(O)C(O[Si](C)(C)C)=C2)=CC(O)=C1O	4073.9	Semi standard non polar	33892256
3-Galloylgallocatechin,4TMS,isomer #2	C[Si](C)(C)OC1=CC2=C(C[C@H](OC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)[C@@H](C3=CC(O)=C(O)C(O)=C3)O2)C(O[Si](C)(C)C)=C1	4097.7	Semi standard non polar	33892256
3-Galloylgallocatechin,4TMS,isomer #20	C[Si](C)(C)OC1=CC(C(=O)O[C@H]2CC3=C(C=C(O)C=C3O[Si](C)(C)C)O[C@@H]2C2=CC(O)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)=CC(O)=C1O	4070.2	Semi standard non polar	33892256
3-Galloylgallocatechin,4TMS,isomer #21	C[Si](C)(C)OC1=CC([C@H]2OC3=CC(O)=CC(O[Si](C)(C)C)=C3C[C@@H]2OC(=O)C2=CC(O[Si](C)(C)C)=C(O)C(O[Si](C)(C)C)=C2)=CC(O)=C1O	4086.8	Semi standard non polar	33892256
3-Galloylgallocatechin,4TMS,isomer #22	C[Si](C)(C)OC1=CC([C@H]2OC3=CC(O)=CC(O[Si](C)(C)C)=C3C[C@@H]2OC(=O)C2=CC(O)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)=CC(O)=C1O	4053.3	Semi standard non polar	33892256
3-Galloylgallocatechin,4TMS,isomer #23	C[Si](C)(C)OC1=CC(C(=O)O[C@H]2CC3=C(C=C(O)C=C3O[Si](C)(C)C)O[C@@H]2C2=CC(O)=C(O[Si](C)(C)C)C(O)=C2)=CC(O[Si](C)(C)C)=C1O	4047.6	Semi standard non polar	33892256
3-Galloylgallocatechin,4TMS,isomer #24	C[Si](C)(C)OC1=CC(O)=CC2=C1C[C@H](OC(=O)C1=CC(O)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C1)[C@@H](C1=CC(O)=C(O[Si](C)(C)C)C(O)=C1)O2	4021.0	Semi standard non polar	33892256
3-Galloylgallocatechin,4TMS,isomer #25	C[Si](C)(C)OC1=CC(O)=CC2=C1C[C@H](OC(=O)C1=CC(O[Si](C)(C)C)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C1)[C@@H](C1=CC(O)=C(O)C(O)=C1)O2	4185.3	Semi standard non polar	33892256
3-Galloylgallocatechin,4TMS,isomer #26	C[Si](C)(C)OC1=CC([C@H]2OC3=CC(O)=CC(O[Si](C)(C)C)=C3C[C@@H]2OC(=O)C2=CC(O)=C(O[Si](C)(C)C)C(O)=C2)=CC(O[Si](C)(C)C)=C1O	4034.2	Semi standard non polar	33892256
3-Galloylgallocatechin,4TMS,isomer #27	C[Si](C)(C)OC1=CC(O)=CC2=C1C[C@H](OC(=O)C1=CC(O)=C(O[Si](C)(C)C)C(O)=C1)[C@@H](C1=CC(O)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C1)O2	4019.8	Semi standard non polar	33892256
3-Galloylgallocatechin,4TMS,isomer #28	C[Si](C)(C)OC1=CC(O)=CC2=C1C[C@H](OC(=O)C1=CC(O)=C(O)C(O)=C1)[C@@H](C1=CC(O[Si](C)(C)C)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C1)O2	4188.8	Semi standard non polar	33892256
3-Galloylgallocatechin,4TMS,isomer #29	C[Si](C)(C)OC1=CC(C(=O)O[C@H]2CC3=C(O)C=C(O)C=C3O[C@@H]2C2=CC(O[Si](C)(C)C)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)=CC(O)=C1O	4188.5	Semi standard non polar	33892256
3-Galloylgallocatechin,4TMS,isomer #3	C[Si](C)(C)OC1=CC2=C(C[C@H](OC(=O)C3=CC(O)=C(O)C(O[Si](C)(C)C)=C3)[C@@H](C3=CC(O)=C(O)C(O[Si](C)(C)C)=C3)O2)C(O[Si](C)(C)C)=C1	4037.5	Semi standard non polar	33892256
3-Galloylgallocatechin,4TMS,isomer #30	C[Si](C)(C)OC1=CC(C(=O)O[C@H]2CC3=C(O)C=C(O)C=C3O[C@@H]2C2=CC(O[Si](C)(C)C)=C(O)C(O[Si](C)(C)C)=C2)=CC(O[Si](C)(C)C)=C1O	4133.2	Semi standard non polar	33892256
3-Galloylgallocatechin,4TMS,isomer #31	C[Si](C)(C)OC1=CC([C@H]2OC3=CC(O)=CC(O)=C3C[C@@H]2OC(=O)C2=CC(O)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)=CC(O[Si](C)(C)C)=C1O	4102.5	Semi standard non polar	33892256
3-Galloylgallocatechin,4TMS,isomer #32	C[Si](C)(C)OC1=CC(C(=O)O[C@H]2CC3=C(O)C=C(O)C=C3O[C@@H]2C2=CC(O)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)=CC(O[Si](C)(C)C)=C1O	4125.6	Semi standard non polar	33892256
3-Galloylgallocatechin,4TMS,isomer #33	C[Si](C)(C)OC1=CC(C(=O)O[C@H]2CC3=C(O)C=C(O)C=C3O[C@@H]2C2=CC(O)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)=CC(O)=C1O[Si](C)(C)C	4092.7	Semi standard non polar	33892256
3-Galloylgallocatechin,4TMS,isomer #34	C[Si](C)(C)OC1=CC([C@H]2OC3=CC(O)=CC(O)=C3C[C@@H]2OC(=O)C2=CC(O[Si](C)(C)C)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)=CC(O)=C1O	4166.9	Semi standard non polar	33892256
3-Galloylgallocatechin,4TMS,isomer #35	C[Si](C)(C)OC1=CC(C(=O)O[C@H]2CC3=C(O)C=C(O)C=C3O[C@@H]2C2=CC(O)=C(O[Si](C)(C)C)C(O)=C2)=CC(O[Si](C)(C)C)=C1O[Si](C)(C)C	4109.4	Semi standard non polar	33892256
3-Galloylgallocatechin,4TMS,isomer #36	C[Si](C)(C)OC1=CC([C@H]2OC3=CC(O)=CC(O)=C3C[C@@H]2OC(=O)C2=CC(O)=C(O[Si](C)(C)C)C(O)=C2)=CC(O[Si](C)(C)C)=C1O[Si](C)(C)C	4113.0	Semi standard non polar	33892256
3-Galloylgallocatechin,4TMS,isomer #4	C[Si](C)(C)OC1=CC2=C(C[C@H](OC(=O)C3=CC(O)=C(O)C(O[Si](C)(C)C)=C3)[C@@H](C3=CC(O)=C(O[Si](C)(C)C)C(O)=C3)O2)C(O[Si](C)(C)C)=C1	4008.8	Semi standard non polar	33892256
3-Galloylgallocatechin,4TMS,isomer #5	C[Si](C)(C)OC1=CC2=C(C[C@H](OC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(O)=C3)[C@@H](C3=CC(O)=C(O)C(O[Si](C)(C)C)=C3)O2)C(O[Si](C)(C)C)=C1	3995.2	Semi standard non polar	33892256
3-Galloylgallocatechin,4TMS,isomer #6	C[Si](C)(C)OC1=CC2=C(C[C@H](OC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(O)=C3)[C@@H](C3=CC(O)=C(O[Si](C)(C)C)C(O)=C3)O2)C(O[Si](C)(C)C)=C1	4097.6	Semi standard non polar	33892256
3-Galloylgallocatechin,4TMS,isomer #7	C[Si](C)(C)OC1=CC2=C(C[C@H](OC(=O)C3=CC(O)=C(O)C(O)=C3)[C@@H](C3=CC(O[Si](C)(C)C)=C(O)C(O[Si](C)(C)C)=C3)O2)C(O[Si](C)(C)C)=C1	4113.1	Semi standard non polar	33892256
3-Galloylgallocatechin,4TMS,isomer #8	C[Si](C)(C)OC1=CC2=C(C[C@H](OC(=O)C3=CC(O)=C(O)C(O)=C3)[C@@H](C3=CC(O)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)O2)C(O[Si](C)(C)C)=C1	4097.5	Semi standard non polar	33892256
3-Galloylgallocatechin,4TMS,isomer #9	C[Si](C)(C)OC1=CC(O)=C2C[C@H](OC(=O)C3=CC(O)=C(O)C(O)=C3)[C@@H](C3=CC(O[Si](C)(C)C)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)OC2=C1	4204.9	Semi standard non polar	33892256
3-Galloylgallocatechin,5TMS,isomer #1	C[Si](C)(C)OC1=CC2=C(C[C@H](OC(=O)C3=CC(O[Si](C)(C)C)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)[C@@H](C3=CC(O)=C(O)C(O)=C3)O2)C(O[Si](C)(C)C)=C1	4070.1	Semi standard non polar	33892256
3-Galloylgallocatechin,5TMS,isomer #10	C[Si](C)(C)OC1=CC2=C(C[C@H](OC(=O)C3=CC(O)=C(O)C(O)=C3)[C@@H](C3=CC(O[Si](C)(C)C)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)O2)C(O[Si](C)(C)C)=C1	4076.7	Semi standard non polar	33892256
3-Galloylgallocatechin,5TMS,isomer #11	C[Si](C)(C)OC1=CC(O)=C2C[C@H](OC(=O)C3=CC(O)=C(O)C(O[Si](C)(C)C)=C3)[C@@H](C3=CC(O[Si](C)(C)C)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)OC2=C1	4044.2	Semi standard non polar	33892256
3-Galloylgallocatechin,5TMS,isomer #12	C[Si](C)(C)OC1=CC(O)=C2C[C@H](OC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(O)=C3)[C@@H](C3=CC(O[Si](C)(C)C)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)OC2=C1	4051.1	Semi standard non polar	33892256
3-Galloylgallocatechin,5TMS,isomer #13	C[Si](C)(C)OC1=CC(O)=C2C[C@H](OC(=O)C3=CC(O[Si](C)(C)C)=C(O)C(O[Si](C)(C)C)=C3)[C@@H](C3=CC(O[Si](C)(C)C)=C(O)C(O[Si](C)(C)C)=C3)OC2=C1	4030.0	Semi standard non polar	33892256
3-Galloylgallocatechin,5TMS,isomer #14	C[Si](C)(C)OC1=CC(O)=C2C[C@H](OC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)[C@@H](C3=CC(O[Si](C)(C)C)=C(O)C(O[Si](C)(C)C)=C3)OC2=C1	4029.5	Semi standard non polar	33892256
3-Galloylgallocatechin,5TMS,isomer #15	C[Si](C)(C)OC1=CC(O)=C2C[C@H](OC(=O)C3=CC(O[Si](C)(C)C)=C(O)C(O[Si](C)(C)C)=C3)[C@@H](C3=CC(O)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)OC2=C1	4032.1	Semi standard non polar	33892256
3-Galloylgallocatechin,5TMS,isomer #16	C[Si](C)(C)OC1=CC(O)=C2C[C@H](OC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)[C@@H](C3=CC(O)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)OC2=C1	4025.3	Semi standard non polar	33892256
3-Galloylgallocatechin,5TMS,isomer #17	C[Si](C)(C)OC1=CC(O)=C2C[C@H](OC(=O)C3=CC(O[Si](C)(C)C)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)[C@@H](C3=CC(O)=C(O)C(O[Si](C)(C)C)=C3)OC2=C1	4024.0	Semi standard non polar	33892256
3-Galloylgallocatechin,5TMS,isomer #18	C[Si](C)(C)OC1=CC(O)=C2C[C@H](OC(=O)C3=CC(O[Si](C)(C)C)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)[C@@H](C3=CC(O)=C(O[Si](C)(C)C)C(O)=C3)OC2=C1	4042.6	Semi standard non polar	33892256
3-Galloylgallocatechin,5TMS,isomer #19	C[Si](C)(C)OC1=CC(C(=O)O[C@H]2CC3=C(C=C(O)C=C3O[Si](C)(C)C)O[C@@H]2C2=CC(O[Si](C)(C)C)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)=CC(O)=C1O	4029.2	Semi standard non polar	33892256
3-Galloylgallocatechin,5TMS,isomer #2	C[Si](C)(C)OC1=CC2=C(C[C@H](OC(=O)C3=CC(O[Si](C)(C)C)=C(O)C(O[Si](C)(C)C)=C3)[C@@H](C3=CC(O)=C(O)C(O[Si](C)(C)C)=C3)O2)C(O[Si](C)(C)C)=C1	3980.9	Semi standard non polar	33892256
3-Galloylgallocatechin,5TMS,isomer #20	C[Si](C)(C)OC1=CC(C(=O)O[C@H]2CC3=C(C=C(O)C=C3O[Si](C)(C)C)O[C@@H]2C2=CC(O[Si](C)(C)C)=C(O)C(O[Si](C)(C)C)=C2)=CC(O[Si](C)(C)C)=C1O	4001.1	Semi standard non polar	33892256
3-Galloylgallocatechin,5TMS,isomer #21	C[Si](C)(C)OC1=CC([C@H]2OC3=CC(O)=CC(O[Si](C)(C)C)=C3C[C@@H]2OC(=O)C2=CC(O)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)=CC(O[Si](C)(C)C)=C1O	3997.8	Semi standard non polar	33892256
3-Galloylgallocatechin,5TMS,isomer #22	C[Si](C)(C)OC1=CC(C(=O)O[C@H]2CC3=C(C=C(O)C=C3O[Si](C)(C)C)O[C@@H]2C2=CC(O)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)=CC(O[Si](C)(C)C)=C1O	4002.4	Semi standard non polar	33892256
3-Galloylgallocatechin,5TMS,isomer #23	C[Si](C)(C)OC1=CC(O)=CC2=C1C[C@H](OC(=O)C1=CC(O)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C1)[C@@H](C1=CC(O)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C1)O2	3989.6	Semi standard non polar	33892256
3-Galloylgallocatechin,5TMS,isomer #24	C[Si](C)(C)OC1=CC([C@H]2OC3=CC(O)=CC(O[Si](C)(C)C)=C3C[C@@H]2OC(=O)C2=CC(O[Si](C)(C)C)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)=CC(O)=C1O	4013.2	Semi standard non polar	33892256
3-Galloylgallocatechin,5TMS,isomer #25	C[Si](C)(C)OC1=CC(O)=CC2=C1C[C@H](OC(=O)C1=CC(O[Si](C)(C)C)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C1)[C@@H](C1=CC(O)=C(O[Si](C)(C)C)C(O)=C1)O2	4008.9	Semi standard non polar	33892256
3-Galloylgallocatechin,5TMS,isomer #26	C[Si](C)(C)OC1=CC(O)=CC2=C1C[C@H](OC(=O)C1=CC(O)=C(O[Si](C)(C)C)C(O)=C1)[C@@H](C1=CC(O[Si](C)(C)C)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C1)O2	4015.2	Semi standard non polar	33892256
3-Galloylgallocatechin,5TMS,isomer #27	C[Si](C)(C)OC1=CC(C(=O)O[C@H]2CC3=C(O)C=C(O)C=C3O[C@@H]2C2=CC(O[Si](C)(C)C)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)=CC(O[Si](C)(C)C)=C1O	4068.6	Semi standard non polar	33892256
3-Galloylgallocatechin,5TMS,isomer #28	C[Si](C)(C)OC1=CC(C(=O)O[C@H]2CC3=C(O)C=C(O)C=C3O[C@@H]2C2=CC(O[Si](C)(C)C)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)=CC(O)=C1O[Si](C)(C)C	4049.4	Semi standard non polar	33892256
3-Galloylgallocatechin,5TMS,isomer #29	C[Si](C)(C)OC1=CC([C@H]2OC3=CC(O)=CC(O)=C3C[C@@H]2OC(=O)C2=CC(O[Si](C)(C)C)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)=CC(O[Si](C)(C)C)=C1O	4046.3	Semi standard non polar	33892256
3-Galloylgallocatechin,5TMS,isomer #3	C[Si](C)(C)OC1=CC2=C(C[C@H](OC(=O)C3=CC(O[Si](C)(C)C)=C(O)C(O[Si](C)(C)C)=C3)[C@@H](C3=CC(O)=C(O[Si](C)(C)C)C(O)=C3)O2)C(O[Si](C)(C)C)=C1	4052.5	Semi standard non polar	33892256
3-Galloylgallocatechin,5TMS,isomer #30	C[Si](C)(C)OC1=CC([C@H]2OC3=CC(O)=CC(O)=C3C[C@@H]2OC(=O)C2=CC(O[Si](C)(C)C)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)=CC(O)=C1O[Si](C)(C)C	4039.1	Semi standard non polar	33892256
3-Galloylgallocatechin,5TMS,isomer #4	C[Si](C)(C)OC1=CC2=C(C[C@H](OC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)[C@@H](C3=CC(O)=C(O)C(O[Si](C)(C)C)=C3)O2)C(O[Si](C)(C)C)=C1	3980.6	Semi standard non polar	33892256
3-Galloylgallocatechin,5TMS,isomer #5	C[Si](C)(C)OC1=CC2=C(C[C@H](OC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)[C@@H](C3=CC(O)=C(O[Si](C)(C)C)C(O)=C3)O2)C(O[Si](C)(C)C)=C1	4040.9	Semi standard non polar	33892256
3-Galloylgallocatechin,5TMS,isomer #6	C[Si](C)(C)OC1=CC2=C(C[C@H](OC(=O)C3=CC(O)=C(O)C(O[Si](C)(C)C)=C3)[C@@H](C3=CC(O[Si](C)(C)C)=C(O)C(O[Si](C)(C)C)=C3)O2)C(O[Si](C)(C)C)=C1	3985.6	Semi standard non polar	33892256
3-Galloylgallocatechin,5TMS,isomer #7	C[Si](C)(C)OC1=CC2=C(C[C@H](OC(=O)C3=CC(O)=C(O)C(O[Si](C)(C)C)=C3)[C@@H](C3=CC(O)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)O2)C(O[Si](C)(C)C)=C1	3988.6	Semi standard non polar	33892256
3-Galloylgallocatechin,5TMS,isomer #8	C[Si](C)(C)OC1=CC2=C(C[C@H](OC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(O)=C3)[C@@H](C3=CC(O[Si](C)(C)C)=C(O)C(O[Si](C)(C)C)=C3)O2)C(O[Si](C)(C)C)=C1	4047.0	Semi standard non polar	33892256
3-Galloylgallocatechin,5TMS,isomer #9	C[Si](C)(C)OC1=CC2=C(C[C@H](OC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(O)=C3)[C@@H](C3=CC(O)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)O2)C(O[Si](C)(C)C)=C1	4041.6	Semi standard non polar	33892256
3-Galloylgallocatechin,6TMS,isomer #1	C[Si](C)(C)OC1=CC2=C(C[C@H](OC(=O)C3=CC(O[Si](C)(C)C)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)[C@@H](C3=CC(O)=C(O)C(O[Si](C)(C)C)=C3)O2)C(O[Si](C)(C)C)=C1	4008.2	Semi standard non polar	33892256
3-Galloylgallocatechin,6TMS,isomer #10	C[Si](C)(C)OC1=CC(O)=C2C[C@H](OC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)[C@@H](C3=CC(O[Si](C)(C)C)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)OC2=C1	4045.7	Semi standard non polar	33892256
3-Galloylgallocatechin,6TMS,isomer #11	C[Si](C)(C)OC1=CC(O)=C2C[C@H](OC(=O)C3=CC(O[Si](C)(C)C)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)[C@@H](C3=CC(O[Si](C)(C)C)=C(O)C(O[Si](C)(C)C)=C3)OC2=C1	4041.3	Semi standard non polar	33892256
3-Galloylgallocatechin,6TMS,isomer #12	C[Si](C)(C)OC1=CC(O)=C2C[C@H](OC(=O)C3=CC(O[Si](C)(C)C)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)[C@@H](C3=CC(O)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)OC2=C1	4037.3	Semi standard non polar	33892256
3-Galloylgallocatechin,6TMS,isomer #13	C[Si](C)(C)OC1=CC(C(=O)O[C@H]2CC3=C(C=C(O)C=C3O[Si](C)(C)C)O[C@@H]2C2=CC(O[Si](C)(C)C)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)=CC(O[Si](C)(C)C)=C1O	4040.9	Semi standard non polar	33892256
3-Galloylgallocatechin,6TMS,isomer #14	C[Si](C)(C)OC1=CC(O)=CC2=C1C[C@H](OC(=O)C1=CC(O)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C1)[C@@H](C1=CC(O[Si](C)(C)C)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C1)O2	4025.2	Semi standard non polar	33892256
3-Galloylgallocatechin,6TMS,isomer #15	C[Si](C)(C)OC1=CC([C@H]2OC3=CC(O)=CC(O[Si](C)(C)C)=C3C[C@@H]2OC(=O)C2=CC(O[Si](C)(C)C)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)=CC(O[Si](C)(C)C)=C1O	4025.7	Semi standard non polar	33892256
3-Galloylgallocatechin,6TMS,isomer #16	C[Si](C)(C)OC1=CC(O)=CC2=C1C[C@H](OC(=O)C1=CC(O[Si](C)(C)C)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C1)[C@@H](C1=CC(O)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C1)O2	4020.9	Semi standard non polar	33892256
3-Galloylgallocatechin,6TMS,isomer #17	C[Si](C)(C)OC1=CC(C(=O)O[C@H]2CC3=C(O)C=C(O)C=C3O[C@@H]2C2=CC(O[Si](C)(C)C)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)=CC(O[Si](C)(C)C)=C1O[Si](C)(C)C	4051.5	Semi standard non polar	33892256
3-Galloylgallocatechin,6TMS,isomer #2	C[Si](C)(C)OC1=CC2=C(C[C@H](OC(=O)C3=CC(O[Si](C)(C)C)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)[C@@H](C3=CC(O)=C(O[Si](C)(C)C)C(O)=C3)O2)C(O[Si](C)(C)C)=C1	4030.1	Semi standard non polar	33892256
3-Galloylgallocatechin,6TMS,isomer #3	C[Si](C)(C)OC1=CC2=C(C[C@H](OC(=O)C3=CC(O[Si](C)(C)C)=C(O)C(O[Si](C)(C)C)=C3)[C@@H](C3=CC(O[Si](C)(C)C)=C(O)C(O[Si](C)(C)C)=C3)O2)C(O[Si](C)(C)C)=C1	4018.4	Semi standard non polar	33892256
3-Galloylgallocatechin,6TMS,isomer #4	C[Si](C)(C)OC1=CC2=C(C[C@H](OC(=O)C3=CC(O[Si](C)(C)C)=C(O)C(O[Si](C)(C)C)=C3)[C@@H](C3=CC(O)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)O2)C(O[Si](C)(C)C)=C1	4022.0	Semi standard non polar	33892256
3-Galloylgallocatechin,6TMS,isomer #5	C[Si](C)(C)OC1=CC2=C(C[C@H](OC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)[C@@H](C3=CC(O[Si](C)(C)C)=C(O)C(O[Si](C)(C)C)=C3)O2)C(O[Si](C)(C)C)=C1	4012.1	Semi standard non polar	33892256
3-Galloylgallocatechin,6TMS,isomer #6	C[Si](C)(C)OC1=CC2=C(C[C@H](OC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)[C@@H](C3=CC(O)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)O2)C(O[Si](C)(C)C)=C1	4010.3	Semi standard non polar	33892256
3-Galloylgallocatechin,6TMS,isomer #7	C[Si](C)(C)OC1=CC2=C(C[C@H](OC(=O)C3=CC(O)=C(O)C(O[Si](C)(C)C)=C3)[C@@H](C3=CC(O[Si](C)(C)C)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)O2)C(O[Si](C)(C)C)=C1	4025.6	Semi standard non polar	33892256
3-Galloylgallocatechin,6TMS,isomer #8	C[Si](C)(C)OC1=CC2=C(C[C@H](OC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(O)=C3)[C@@H](C3=CC(O[Si](C)(C)C)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)O2)C(O[Si](C)(C)C)=C1	4039.8	Semi standard non polar	33892256
3-Galloylgallocatechin,6TMS,isomer #9	C[Si](C)(C)OC1=CC(O)=C2C[C@H](OC(=O)C3=CC(O[Si](C)(C)C)=C(O)C(O[Si](C)(C)C)=C3)[C@@H](C3=CC(O[Si](C)(C)C)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)OC2=C1	4057.2	Semi standard non polar	33892256
3-Galloylgallocatechin,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1=CC(O)=C2C[C@H](OC(=O)C3=CC(O)=C(O)C(O)=C3)[C@@H](C3=CC(O)=C(O)C(O)=C3)OC2=C1	4863.5	Semi standard non polar	33892256
3-Galloylgallocatechin,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1=CC(O)=CC2=C1C[C@H](OC(=O)C1=CC(O)=C(O)C(O)=C1)[C@@H](C1=CC(O)=C(O)C(O)=C1)O2	4832.0	Semi standard non polar	33892256
3-Galloylgallocatechin,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1=CC(C(=O)O[C@H]2CC3=C(O)C=C(O)C=C3O[C@@H]2C2=CC(O)=C(O)C(O)=C2)=CC(O)=C1O	4887.8	Semi standard non polar	33892256
3-Galloylgallocatechin,1TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1=C(O)C=C(C(=O)O[C@H]2CC3=C(O)C=C(O)C=C3O[C@@H]2C2=CC(O)=C(O)C(O)=C2)C=C1O	4903.4	Semi standard non polar	33892256
3-Galloylgallocatechin,1TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC1=CC([C@H]2OC3=CC(O)=CC(O)=C3C[C@@H]2OC(=O)C2=CC(O)=C(O)C(O)=C2)=CC(O)=C1O	4888.0	Semi standard non polar	33892256
3-Galloylgallocatechin,1TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC1=C(O)C=C([C@H]2OC3=CC(O)=CC(O)=C3C[C@@H]2OC(=O)C2=CC(O)=C(O)C(O)=C2)C=C1O	4899.9	Semi standard non polar	33892256
3-Galloylgallocatechin,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1=CC2=C(C[C@H](OC(=O)C3=CC(O)=C(O)C(O)=C3)[C@@H](C3=CC(O)=C(O)C(O)=C3)O2)C(O[Si](C)(C)C(C)(C)C)=C1	4923.2	Semi standard non polar	33892256
3-Galloylgallocatechin,2TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OC1=CC(C(=O)O[C@H]2CC3=C(O)C=C(O)C=C3O[C@@H]2C2=CC(O)=C(O)C(O[Si](C)(C)C(C)(C)C)=C2)=CC(O)=C1O	5051.8	Semi standard non polar	33892256
3-Galloylgallocatechin,2TBDMS,isomer #11	CC(C)(C)[Si](C)(C)OC1=CC(C(=O)O[C@H]2CC3=C(O)C=C(O)C=C3O[C@@H]2C2=CC(O)=C(O[Si](C)(C)C(C)(C)C)C(O)=C2)=CC(O)=C1O	5055.3	Semi standard non polar	33892256
3-Galloylgallocatechin,2TBDMS,isomer #12	CC(C)(C)[Si](C)(C)OC1=CC(C(=O)O[C@H]2CC3=C(O)C=C(O)C=C3O[C@@H]2C2=CC(O)=C(O)C(O)=C2)=CC(O[Si](C)(C)C(C)(C)C)=C1O	5070.2	Semi standard non polar	33892256
3-Galloylgallocatechin,2TBDMS,isomer #13	CC(C)(C)[Si](C)(C)OC1=CC(C(=O)O[C@H]2CC3=C(O)C=C(O)C=C3O[C@@H]2C2=CC(O)=C(O)C(O)=C2)=CC(O)=C1O[Si](C)(C)C(C)(C)C	5010.4	Semi standard non polar	33892256
3-Galloylgallocatechin,2TBDMS,isomer #14	CC(C)(C)[Si](C)(C)OC1=CC([C@H]2OC3=CC(O)=CC(O)=C3C[C@@H]2OC(=O)C2=CC(O)=C(O[Si](C)(C)C(C)(C)C)C(O)=C2)=CC(O)=C1O	5053.5	Semi standard non polar	33892256
3-Galloylgallocatechin,2TBDMS,isomer #15	CC(C)(C)[Si](C)(C)OC1=C(O)C=C(C(=O)O[C@H]2CC3=C(O)C=C(O)C=C3O[C@@H]2C2=CC(O)=C(O[Si](C)(C)C(C)(C)C)C(O)=C2)C=C1O	5054.6	Semi standard non polar	33892256
3-Galloylgallocatechin,2TBDMS,isomer #16	CC(C)(C)[Si](C)(C)OC1=CC([C@H]2OC3=CC(O)=CC(O)=C3C[C@@H]2OC(=O)C2=CC(O)=C(O)C(O)=C2)=CC(O[Si](C)(C)C(C)(C)C)=C1O	5054.0	Semi standard non polar	33892256
3-Galloylgallocatechin,2TBDMS,isomer #17	CC(C)(C)[Si](C)(C)OC1=CC([C@H]2OC3=CC(O)=CC(O)=C3C[C@@H]2OC(=O)C2=CC(O)=C(O)C(O)=C2)=CC(O)=C1O[Si](C)(C)C(C)(C)C	4996.1	Semi standard non polar	33892256
3-Galloylgallocatechin,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1=CC(O)=C2C[C@H](OC(=O)C3=CC(O)=C(O)C(O)=C3)[C@@H](C3=CC(O)=C(O)C(O[Si](C)(C)C(C)(C)C)=C3)OC2=C1	5002.3	Semi standard non polar	33892256
3-Galloylgallocatechin,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1=CC(O)=C2C[C@H](OC(=O)C3=CC(O)=C(O)C(O)=C3)[C@@H](C3=CC(O)=C(O[Si](C)(C)C(C)(C)C)C(O)=C3)OC2=C1	4988.8	Semi standard non polar	33892256
3-Galloylgallocatechin,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1=CC(O)=C2C[C@H](OC(=O)C3=CC(O)=C(O)C(O[Si](C)(C)C(C)(C)C)=C3)[C@@H](C3=CC(O)=C(O)C(O)=C3)OC2=C1	5014.5	Semi standard non polar	33892256
3-Galloylgallocatechin,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC1=CC(O)=C2C[C@H](OC(=O)C3=CC(O)=C(O[Si](C)(C)C(C)(C)C)C(O)=C3)[C@@H](C3=CC(O)=C(O)C(O)=C3)OC2=C1	4996.2	Semi standard non polar	33892256
3-Galloylgallocatechin,2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC1=CC(C(=O)O[C@H]2CC3=C(C=C(O)C=C3O[Si](C)(C)C(C)(C)C)O[C@@H]2C2=CC(O)=C(O)C(O)=C2)=CC(O)=C1O	4974.6	Semi standard non polar	33892256
3-Galloylgallocatechin,2TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC1=CC(O)=CC2=C1C[C@H](OC(=O)C1=CC(O)=C(O[Si](C)(C)C(C)(C)C)C(O)=C1)[C@@H](C1=CC(O)=C(O)C(O)=C1)O2	4963.6	Semi standard non polar	33892256
3-Galloylgallocatechin,2TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC1=CC([C@H]2OC3=CC(O)=CC(O[Si](C)(C)C(C)(C)C)=C3C[C@@H]2OC(=O)C2=CC(O)=C(O)C(O)=C2)=CC(O)=C1O	4965.7	Semi standard non polar	33892256
3-Galloylgallocatechin,2TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC1=CC(O)=CC2=C1C[C@H](OC(=O)C1=CC(O)=C(O)C(O)=C1)[C@@H](C1=CC(O)=C(O[Si](C)(C)C(C)(C)C)C(O)=C1)O2	4952.8	Semi standard non polar	33892256
3-Galloylgallocatechin,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1=CC2=C(C[C@H](OC(=O)C3=CC(O)=C(O)C(O[Si](C)(C)C(C)(C)C)=C3)[C@@H](C3=CC(O)=C(O)C(O)=C3)O2)C(O[Si](C)(C)C(C)(C)C)=C1	4979.8	Semi standard non polar	33892256
3-Galloylgallocatechin,3TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OC1=CC(O)=C2C[C@H](OC(=O)C3=CC(O)=C(O[Si](C)(C)C(C)(C)C)C(O)=C3)[C@@H](C3=CC(O)=C(O[Si](C)(C)C(C)(C)C)C(O)=C3)OC2=C1	5057.3	Semi standard non polar	33892256
3-Galloylgallocatechin,3TBDMS,isomer #11	CC(C)(C)[Si](C)(C)OC1=CC(O)=C2C[C@H](OC(=O)C3=CC(O[Si](C)(C)C(C)(C)C)=C(O)C(O[Si](C)(C)C(C)(C)C)=C3)[C@@H](C3=CC(O)=C(O)C(O)=C3)OC2=C1	5073.2	Semi standard non polar	33892256
3-Galloylgallocatechin,3TBDMS,isomer #12	CC(C)(C)[Si](C)(C)OC1=CC(O)=C2C[C@H](OC(=O)C3=CC(O)=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C3)[C@@H](C3=CC(O)=C(O)C(O)=C3)OC2=C1	5012.5	Semi standard non polar	33892256
3-Galloylgallocatechin,3TBDMS,isomer #13	CC(C)(C)[Si](C)(C)OC1=CC(C(=O)O[C@H]2CC3=C(C=C(O)C=C3O[Si](C)(C)C(C)(C)C)O[C@@H]2C2=CC(O)=C(O)C(O[Si](C)(C)C(C)(C)C)=C2)=CC(O)=C1O	5004.1	Semi standard non polar	33892256
3-Galloylgallocatechin,3TBDMS,isomer #14	CC(C)(C)[Si](C)(C)OC1=CC(C(=O)O[C@H]2CC3=C(C=C(O)C=C3O[Si](C)(C)C(C)(C)C)O[C@@H]2C2=CC(O)=C(O[Si](C)(C)C(C)(C)C)C(O)=C2)=CC(O)=C1O	4972.6	Semi standard non polar	33892256
3-Galloylgallocatechin,3TBDMS,isomer #15	CC(C)(C)[Si](C)(C)OC1=CC(C(=O)O[C@H]2CC3=C(C=C(O)C=C3O[Si](C)(C)C(C)(C)C)O[C@@H]2C2=CC(O)=C(O)C(O)=C2)=CC(O[Si](C)(C)C(C)(C)C)=C1O	5059.5	Semi standard non polar	33892256
3-Galloylgallocatechin,3TBDMS,isomer #16	CC(C)(C)[Si](C)(C)OC1=CC(O)=CC2=C1C[C@H](OC(=O)C1=CC(O)=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C1)[C@@H](C1=CC(O)=C(O)C(O)=C1)O2	4998.7	Semi standard non polar	33892256
3-Galloylgallocatechin,3TBDMS,isomer #17	CC(C)(C)[Si](C)(C)OC1=CC([C@H]2OC3=CC(O)=CC(O[Si](C)(C)C(C)(C)C)=C3C[C@@H]2OC(=O)C2=CC(O)=C(O[Si](C)(C)C(C)(C)C)C(O)=C2)=CC(O)=C1O	4968.2	Semi standard non polar	33892256
3-Galloylgallocatechin,3TBDMS,isomer #18	CC(C)(C)[Si](C)(C)OC1=CC(O)=CC2=C1C[C@H](OC(=O)C1=CC(O)=C(O[Si](C)(C)C(C)(C)C)C(O)=C1)[C@@H](C1=CC(O)=C(O[Si](C)(C)C(C)(C)C)C(O)=C1)O2	5001.0	Semi standard non polar	33892256
3-Galloylgallocatechin,3TBDMS,isomer #19	CC(C)(C)[Si](C)(C)OC1=CC([C@H]2OC3=CC(O)=CC(O[Si](C)(C)C(C)(C)C)=C3C[C@@H]2OC(=O)C2=CC(O)=C(O)C(O)=C2)=CC(O[Si](C)(C)C(C)(C)C)=C1O	5038.4	Semi standard non polar	33892256
3-Galloylgallocatechin,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1=CC2=C(C[C@H](OC(=O)C3=CC(O)=C(O[Si](C)(C)C(C)(C)C)C(O)=C3)[C@@H](C3=CC(O)=C(O)C(O)=C3)O2)C(O[Si](C)(C)C(C)(C)C)=C1	4959.7	Semi standard non polar	33892256
3-Galloylgallocatechin,3TBDMS,isomer #20	CC(C)(C)[Si](C)(C)OC1=CC(O)=CC2=C1C[C@H](OC(=O)C1=CC(O)=C(O)C(O)=C1)[C@@H](C1=CC(O)=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C1)O2	4990.7	Semi standard non polar	33892256
3-Galloylgallocatechin,3TBDMS,isomer #21	CC(C)(C)[Si](C)(C)OC1=CC(C(=O)O[C@H]2CC3=C(O)C=C(O)C=C3O[C@@H]2C2=CC(O[Si](C)(C)C(C)(C)C)=C(O)C(O[Si](C)(C)C(C)(C)C)=C2)=CC(O)=C1O	5080.7	Semi standard non polar	33892256
3-Galloylgallocatechin,3TBDMS,isomer #22	CC(C)(C)[Si](C)(C)OC1=CC(C(=O)O[C@H]2CC3=C(O)C=C(O)C=C3O[C@@H]2C2=CC(O)=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C2)=CC(O)=C1O	5038.8	Semi standard non polar	33892256
3-Galloylgallocatechin,3TBDMS,isomer #23	CC(C)(C)[Si](C)(C)OC1=CC([C@H]2OC3=CC(O)=CC(O)=C3C[C@@H]2OC(=O)C2=CC(O[Si](C)(C)C(C)(C)C)=C(O)C(O[Si](C)(C)C(C)(C)C)=C2)=CC(O)=C1O	5095.1	Semi standard non polar	33892256
3-Galloylgallocatechin,3TBDMS,isomer #24	CC(C)(C)[Si](C)(C)OC1=CC([C@H]2OC3=CC(O)=CC(O)=C3C[C@@H]2OC(=O)C2=CC(O)=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C2)=CC(O)=C1O	5038.0	Semi standard non polar	33892256
3-Galloylgallocatechin,3TBDMS,isomer #25	CC(C)(C)[Si](C)(C)OC1=CC(C(=O)O[C@H]2CC3=C(O)C=C(O)C=C3O[C@@H]2C2=CC(O)=C(O[Si](C)(C)C(C)(C)C)C(O)=C2)=CC(O[Si](C)(C)C(C)(C)C)=C1O	5083.9	Semi standard non polar	33892256
3-Galloylgallocatechin,3TBDMS,isomer #26	CC(C)(C)[Si](C)(C)OC1=CC(C(=O)O[C@H]2CC3=C(O)C=C(O)C=C3O[C@@H]2C2=CC(O)=C(O[Si](C)(C)C(C)(C)C)C(O)=C2)=CC(O)=C1O[Si](C)(C)C(C)(C)C	5026.8	Semi standard non polar	33892256
3-Galloylgallocatechin,3TBDMS,isomer #27	CC(C)(C)[Si](C)(C)OC1=CC(C(=O)O[C@H]2CC3=C(O)C=C(O)C=C3O[C@@H]2C2=CC(O)=C(O)C(O)=C2)=CC(O[Si](C)(C)C(C)(C)C)=C1O[Si](C)(C)C(C)(C)C	5050.1	Semi standard non polar	33892256
3-Galloylgallocatechin,3TBDMS,isomer #28	CC(C)(C)[Si](C)(C)OC1=CC([C@H]2OC3=CC(O)=CC(O)=C3C[C@@H]2OC(=O)C2=CC(O)=C(O[Si](C)(C)C(C)(C)C)C(O)=C2)=CC(O[Si](C)(C)C(C)(C)C)=C1O	5066.5	Semi standard non polar	33892256
3-Galloylgallocatechin,3TBDMS,isomer #29	CC(C)(C)[Si](C)(C)OC1=CC([C@H]2OC3=CC(O)=CC(O)=C3C[C@@H]2OC(=O)C2=CC(O)=C(O[Si](C)(C)C(C)(C)C)C(O)=C2)=CC(O)=C1O[Si](C)(C)C(C)(C)C	5024.9	Semi standard non polar	33892256
3-Galloylgallocatechin,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1=CC2=C(C[C@H](OC(=O)C3=CC(O)=C(O)C(O)=C3)[C@@H](C3=CC(O)=C(O)C(O[Si](C)(C)C(C)(C)C)=C3)O2)C(O[Si](C)(C)C(C)(C)C)=C1	4967.8	Semi standard non polar	33892256
3-Galloylgallocatechin,3TBDMS,isomer #30	CC(C)(C)[Si](C)(C)OC1=CC([C@H]2OC3=CC(O)=CC(O)=C3C[C@@H]2OC(=O)C2=CC(O)=C(O)C(O)=C2)=CC(O[Si](C)(C)C(C)(C)C)=C1O[Si](C)(C)C(C)(C)C	5043.2	Semi standard non polar	33892256
3-Galloylgallocatechin,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1=CC2=C(C[C@H](OC(=O)C3=CC(O)=C(O)C(O)=C3)[C@@H](C3=CC(O)=C(O[Si](C)(C)C(C)(C)C)C(O)=C3)O2)C(O[Si](C)(C)C(C)(C)C)=C1	4960.2	Semi standard non polar	33892256
3-Galloylgallocatechin,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC1=CC(O)=C2C[C@H](OC(=O)C3=CC(O)=C(O)C(O)=C3)[C@@H](C3=CC(O[Si](C)(C)C(C)(C)C)=C(O)C(O[Si](C)(C)C(C)(C)C)=C3)OC2=C1	5052.2	Semi standard non polar	33892256
3-Galloylgallocatechin,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC1=CC(O)=C2C[C@H](OC(=O)C3=CC(O)=C(O)C(O)=C3)[C@@H](C3=CC(O)=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C3)OC2=C1	5008.2	Semi standard non polar	33892256
3-Galloylgallocatechin,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC1=CC(O)=C2C[C@H](OC(=O)C3=CC(O)=C(O)C(O[Si](C)(C)C(C)(C)C)=C3)[C@@H](C3=CC(O)=C(O)C(O[Si](C)(C)C(C)(C)C)=C3)OC2=C1	5014.7	Semi standard non polar	33892256
3-Galloylgallocatechin,3TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC1=CC(O)=C2C[C@H](OC(=O)C3=CC(O)=C(O[Si](C)(C)C(C)(C)C)C(O)=C3)[C@@H](C3=CC(O)=C(O)C(O[Si](C)(C)C(C)(C)C)=C3)OC2=C1	4992.2	Semi standard non polar	33892256
3-Galloylgallocatechin,3TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC1=CC(O)=C2C[C@H](OC(=O)C3=CC(O)=C(O)C(O[Si](C)(C)C(C)(C)C)=C3)[C@@H](C3=CC(O)=C(O[Si](C)(C)C(C)(C)C)C(O)=C3)OC2=C1	4996.9	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 - 3-Galloylgallocatechin GC-MS (Non-derivatized) - 70eV, Positive	splash10-0ug0-0930000000-f01263ac8498e09a9b96	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-Galloylgallocatechin GC-MS (3 TMS) - 70eV, Positive	splash10-004i-1490207000-3bb9d44478f3c302740f	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-Galloylgallocatechin GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-Galloylgallocatechin GC-MS (TBDMS_3_24) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-Galloylgallocatechin GC-MS ("3-Galloylgallocatechin,3TBDMS,#24" 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 - 3-Galloylgallocatechin 10V, Positive-QTOF	splash10-052r-0910400000-db9be0eef8a50d2a2e94	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Galloylgallocatechin 20V, Positive-QTOF	splash10-0079-0900000000-0559ca217784c4585897	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Galloylgallocatechin 40V, Positive-QTOF	splash10-00dr-2900000000-1f6e2b3e327778bfdb78	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Galloylgallocatechin 10V, Negative-QTOF	splash10-0a4i-0301900000-ce04b1666eb710d5a6be	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Galloylgallocatechin 20V, Negative-QTOF	splash10-0690-0915600000-95f0d4e98c44ec0a42d3	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Galloylgallocatechin 40V, Negative-QTOF	splash10-00or-0900000000-db1b45028af945572cc3	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Galloylgallocatechin 10V, Negative-QTOF	splash10-0a4i-0003900000-8f91dc75ff31c110b853	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Galloylgallocatechin 20V, Negative-QTOF	splash10-0kw0-0911300000-cfe0a1ddf5316282d1ab	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Galloylgallocatechin 40V, Negative-QTOF	splash10-00vr-1914200000-6052bd4777f8f2b91366	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Galloylgallocatechin 10V, Positive-QTOF	splash10-0a4u-0161900000-93fcf1085dda87e2eef3	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Galloylgallocatechin 20V, Positive-QTOF	splash10-0pvr-0974800000-fe2b35b2b9c1b0d68fc8	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Galloylgallocatechin 40V, Positive-QTOF	splash10-0fs9-0925100000-97364265724fdd2727cb	2021-09-24	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
Extracellular

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

FooDB ID

KNApSAcK ID

Chemspider ID

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

5276890

PDB ID

Not Available

ChEBI ID

156284

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 3-Galloylgallocatechin (HMDB0041598)

MOL for HMDB0041598 (3-Galloylgallocatechin)

3D MOL for HMDB0041598 (3-Galloylgallocatechin)

3D SDF for HMDB0041598 (3-Galloylgallocatechin)

3D-SDF for HMDB0041598 (3-Galloylgallocatechin)

PDB for HMDB0041598 (3-Galloylgallocatechin)

3D PDB for HMDB0041598 (3-Galloylgallocatechin)

SMILES for HMDB0041598 (3-Galloylgallocatechin)

INCHI for HMDB0041598 (3-Galloylgallocatechin)

Structure for HMDB0041598 (3-Galloylgallocatechin)

3D Structure for HMDB0041598 (3-Galloylgallocatechin)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra