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Showing metabocard for 3-Galloylgallocatechin (HMDB0041598)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-12 03:17:31 UTC
Update Date2022-03-07 02:57:05 UTC
HMDB IDHMDB0041598
Secondary Accession Numbers
  • HMDB41598
Metabolite Identification
Common Name3-Galloylgallocatechin
Description3-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
Data?1563863681
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0041598 (3-Galloylgallocatechin)


  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
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  7 10  1  0  0  0  0
  8 11  1  0  0  0  0
  9 12  1  6  0  0  0
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 13 15  1  0  0  0  0
 14 16  2  0  0  0  0
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 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
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 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
Download

3D MOL for HMDB0041598 (3-Galloylgallocatechin)

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
Download

3D SDF for HMDB0041598 (3-Galloylgallocatechin)


  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

$$$$
Download

3D-SDF for HMDB0041598 (3-Galloylgallocatechin)

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
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PDB for HMDB0041598 (3-Galloylgallocatechin)

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
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3D PDB for HMDB0041598 (3-Galloylgallocatechin)

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
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SMILES for HMDB0041598 (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
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INCHI for HMDB0041598 (3-Galloylgallocatechin)

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
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View in JSmolView Stereo Labels
Synonyms
ValueSource
(+)-Gallocatechin-3-O-gallateChEBI
(+)-Gallocatechol gallateChEBI
(2R,3S)-5,7-Dihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-3-yl 3,4,5-trihydroxybenzoateChEBI
(+)-Gallocatechin-3-O-gallic acidGenerator
(+)-Gallocatechol gallic acidGenerator
(2R,3S)-5,7-Dihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-3-yl 3,4,5-trihydroxybenzoic acidGenerator
(+)-Gallocatechin 3-O-gallateHMDB
Gallocatechin 3-gallateHMDB
Gallocatechin 3-O-gallateHMDB
Gallocatechin 3-O-gallic acidGenerator
Gallocatechin gallateMeSH
Gallocatechin-3-gallateMeSH
Gallocatechin 3-gallic acidGenerator
Chemical FormulaC22H18O11
Average Molecular Weight458.3717
Monoisotopic Molecular Weight458.084911418
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 Namegallocatechin 3-O-gallate
CAS Registry Number5127-64-0
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 KeyWMBWREPUVVBILR-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.
KingdomOrganic compounds
Super ClassPhenylpropanoids and polyketides
ClassFlavonoids
Sub ClassFlavans
Direct ParentCatechin 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 FrameworkAromatic heteropolycyclic compounds
External Descriptors
Ontology
Physiological effectNot Available
Disposition
Biological locationRoute of exposureSource
ProcessNot Available
Role
Biological role
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.073 g/LALOGPS
logP2.38ALOGPS
logP3.08ChemAxon
logS-3.8ALOGPS
pKa (Strongest Acidic)7.99ChemAxon
pKa (Strongest Basic)-5.4ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count10ChemAxon
Hydrogen Donor Count8ChemAxon
Polar Surface Area197.37 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity111.75 m³·mol⁻¹ChemAxon
Polarizability42.87 ųChemAxon
Number of Rings4ChemAxon
BioavailabilityYesChemAxon
Rule of FiveNoChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+204.36431661259
DarkChem[M-H]-199.22331661259
DeepCCS[M+H]+205.06730932474
DeepCCS[M-H]-202.67130932474
DeepCCS[M-2H]-235.84530932474
DeepCCS[M+Na]+211.17430932474
AllCCS[M+H]+205.032859911
AllCCS[M+H-H2O]+202.632859911
AllCCS[M+NH4]+207.232859911
AllCCS[M+Na]+207.832859911
AllCCS[M-H]-200.932859911
AllCCS[M+Na-2H]-200.832859911
AllCCS[M+HCOO]-200.832859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
3-GalloylgallocatechinOC1=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)=C16487.5Standard polar33892256
3-GalloylgallocatechinOC1=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)=C14446.2Standard non polar33892256
3-GalloylgallocatechinOC1=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)=C14676.7Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
3-Galloylgallocatechin,1TMS,isomer #1C[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=C14577.8Semi standard non polar33892256
3-Galloylgallocatechin,1TMS,isomer #2C[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)O24546.7Semi standard non polar33892256
3-Galloylgallocatechin,1TMS,isomer #3C[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)=C1O4589.0Semi standard non polar33892256
3-Galloylgallocatechin,1TMS,isomer #4C[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=C1O4565.0Semi standard non polar33892256
3-Galloylgallocatechin,1TMS,isomer #5C[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)=C1O4577.8Semi standard non polar33892256
3-Galloylgallocatechin,1TMS,isomer #6C[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=C1O4565.2Semi standard non polar33892256
3-Galloylgallocatechin,2TMS,isomer #1C[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)=C14370.9Semi standard non polar33892256
3-Galloylgallocatechin,2TMS,isomer #10C[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)=C1O4407.6Semi standard non polar33892256
3-Galloylgallocatechin,2TMS,isomer #11C[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)=C1O4429.2Semi standard non polar33892256
3-Galloylgallocatechin,2TMS,isomer #12C[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)=C1O4471.3Semi standard non polar33892256
3-Galloylgallocatechin,2TMS,isomer #13C[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)C4405.8Semi standard non polar33892256
3-Galloylgallocatechin,2TMS,isomer #14C[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)=C1O4405.5Semi standard non polar33892256
3-Galloylgallocatechin,2TMS,isomer #15C[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=C1O4423.6Semi standard non polar33892256
3-Galloylgallocatechin,2TMS,isomer #16C[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)=C1O4448.4Semi standard non polar33892256
3-Galloylgallocatechin,2TMS,isomer #17C[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)C4393.9Semi standard non polar33892256
3-Galloylgallocatechin,2TMS,isomer #2C[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=C14409.2Semi standard non polar33892256
3-Galloylgallocatechin,2TMS,isomer #3C[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=C14387.0Semi standard non polar33892256
3-Galloylgallocatechin,2TMS,isomer #4C[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=C14428.4Semi standard non polar33892256
3-Galloylgallocatechin,2TMS,isomer #5C[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=C14398.2Semi standard non polar33892256
3-Galloylgallocatechin,2TMS,isomer #6C[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)=C1O4402.9Semi standard non polar33892256
3-Galloylgallocatechin,2TMS,isomer #7C[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)O24356.2Semi standard non polar33892256
3-Galloylgallocatechin,2TMS,isomer #8C[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)=C1O4385.7Semi standard non polar33892256
3-Galloylgallocatechin,2TMS,isomer #9C[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)O24347.3Semi standard non polar33892256
3-Galloylgallocatechin,3TMS,isomer #1C[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)=C14232.9Semi standard non polar33892256
3-Galloylgallocatechin,3TMS,isomer #10C[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=C14198.9Semi standard non polar33892256
3-Galloylgallocatechin,3TMS,isomer #11C[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=C14317.1Semi standard non polar33892256
3-Galloylgallocatechin,3TMS,isomer #12C[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=C14266.4Semi standard non polar33892256
3-Galloylgallocatechin,3TMS,isomer #13C[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)=C1O4231.4Semi standard non polar33892256
3-Galloylgallocatechin,3TMS,isomer #14C[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)=C1O4187.6Semi standard non polar33892256
3-Galloylgallocatechin,3TMS,isomer #15C[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)=C1O4291.3Semi standard non polar33892256
3-Galloylgallocatechin,3TMS,isomer #16C[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)O24243.4Semi standard non polar33892256
3-Galloylgallocatechin,3TMS,isomer #17C[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)=C1O4176.8Semi standard non polar33892256
3-Galloylgallocatechin,3TMS,isomer #18C[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)O24144.9Semi standard non polar33892256
3-Galloylgallocatechin,3TMS,isomer #19C[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)=C1O4266.9Semi standard non polar33892256
3-Galloylgallocatechin,3TMS,isomer #2C[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)=C14181.9Semi standard non polar33892256
3-Galloylgallocatechin,3TMS,isomer #20C[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)O24239.5Semi standard non polar33892256
3-Galloylgallocatechin,3TMS,isomer #21C[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)=C1O4295.5Semi standard non polar33892256
3-Galloylgallocatechin,3TMS,isomer #22C[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)=C1O4264.6Semi standard non polar33892256
3-Galloylgallocatechin,3TMS,isomer #23C[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)=C1O4298.5Semi standard non polar33892256
3-Galloylgallocatechin,3TMS,isomer #24C[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)=C1O4252.1Semi standard non polar33892256
3-Galloylgallocatechin,3TMS,isomer #25C[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)=C1O4272.9Semi standard non polar33892256
3-Galloylgallocatechin,3TMS,isomer #26C[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)C4234.4Semi standard non polar33892256
3-Galloylgallocatechin,3TMS,isomer #27C[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)C4288.4Semi standard non polar33892256
3-Galloylgallocatechin,3TMS,isomer #28C[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)=C1O4248.1Semi standard non polar33892256
3-Galloylgallocatechin,3TMS,isomer #29C[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)C4228.9Semi standard non polar33892256
3-Galloylgallocatechin,3TMS,isomer #3C[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)=C14212.7Semi standard non polar33892256
3-Galloylgallocatechin,3TMS,isomer #30C[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)C4291.2Semi standard non polar33892256
3-Galloylgallocatechin,3TMS,isomer #4C[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)=C14177.0Semi standard non polar33892256
3-Galloylgallocatechin,3TMS,isomer #5C[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=C14290.3Semi standard non polar33892256
3-Galloylgallocatechin,3TMS,isomer #6C[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=C14257.4Semi standard non polar33892256
3-Galloylgallocatechin,3TMS,isomer #7C[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=C14238.8Semi standard non polar33892256
3-Galloylgallocatechin,3TMS,isomer #8C[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=C14176.2Semi standard non polar33892256
3-Galloylgallocatechin,3TMS,isomer #9C[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=C14182.0Semi standard non polar33892256
3-Galloylgallocatechin,4TMS,isomer #1C[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)=C14128.7Semi standard non polar33892256
3-Galloylgallocatechin,4TMS,isomer #10C[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=C14072.9Semi standard non polar33892256
3-Galloylgallocatechin,4TMS,isomer #11C[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=C14076.5Semi standard non polar33892256
3-Galloylgallocatechin,4TMS,isomer #12C[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=C14065.9Semi standard non polar33892256
3-Galloylgallocatechin,4TMS,isomer #13C[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=C14071.3Semi standard non polar33892256
3-Galloylgallocatechin,4TMS,isomer #14C[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=C14077.3Semi standard non polar33892256
3-Galloylgallocatechin,4TMS,isomer #15C[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=C14048.1Semi standard non polar33892256
3-Galloylgallocatechin,4TMS,isomer #16C[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=C14090.2Semi standard non polar33892256
3-Galloylgallocatechin,4TMS,isomer #17C[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=C14072.7Semi standard non polar33892256
3-Galloylgallocatechin,4TMS,isomer #18C[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=C14203.2Semi standard non polar33892256
3-Galloylgallocatechin,4TMS,isomer #19C[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)=C1O4073.9Semi standard non polar33892256
3-Galloylgallocatechin,4TMS,isomer #2C[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)=C14097.7Semi standard non polar33892256
3-Galloylgallocatechin,4TMS,isomer #20C[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)=C1O4070.2Semi standard non polar33892256
3-Galloylgallocatechin,4TMS,isomer #21C[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)=C1O4086.8Semi standard non polar33892256
3-Galloylgallocatechin,4TMS,isomer #22C[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)=C1O4053.3Semi standard non polar33892256
3-Galloylgallocatechin,4TMS,isomer #23C[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)=C1O4047.6Semi standard non polar33892256
3-Galloylgallocatechin,4TMS,isomer #24C[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)O24021.0Semi standard non polar33892256
3-Galloylgallocatechin,4TMS,isomer #25C[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)O24185.3Semi standard non polar33892256
3-Galloylgallocatechin,4TMS,isomer #26C[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)=C1O4034.2Semi standard non polar33892256
3-Galloylgallocatechin,4TMS,isomer #27C[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)O24019.8Semi standard non polar33892256
3-Galloylgallocatechin,4TMS,isomer #28C[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)O24188.8Semi standard non polar33892256
3-Galloylgallocatechin,4TMS,isomer #29C[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)=C1O4188.5Semi standard non polar33892256
3-Galloylgallocatechin,4TMS,isomer #3C[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)=C14037.5Semi standard non polar33892256
3-Galloylgallocatechin,4TMS,isomer #30C[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)=C1O4133.2Semi standard non polar33892256
3-Galloylgallocatechin,4TMS,isomer #31C[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)=C1O4102.5Semi standard non polar33892256
3-Galloylgallocatechin,4TMS,isomer #32C[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)=C1O4125.6Semi standard non polar33892256
3-Galloylgallocatechin,4TMS,isomer #33C[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)C4092.7Semi standard non polar33892256
3-Galloylgallocatechin,4TMS,isomer #34C[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)=C1O4166.9Semi standard non polar33892256
3-Galloylgallocatechin,4TMS,isomer #35C[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)C4109.4Semi standard non polar33892256
3-Galloylgallocatechin,4TMS,isomer #36C[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)C4113.0Semi standard non polar33892256
3-Galloylgallocatechin,4TMS,isomer #4C[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)=C14008.8Semi standard non polar33892256
3-Galloylgallocatechin,4TMS,isomer #5C[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)=C13995.2Semi standard non polar33892256
3-Galloylgallocatechin,4TMS,isomer #6C[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)=C14097.6Semi standard non polar33892256
3-Galloylgallocatechin,4TMS,isomer #7C[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)=C14113.1Semi standard non polar33892256
3-Galloylgallocatechin,4TMS,isomer #8C[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)=C14097.5Semi standard non polar33892256
3-Galloylgallocatechin,4TMS,isomer #9C[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=C14204.9Semi standard non polar33892256
3-Galloylgallocatechin,5TMS,isomer #1C[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)=C14070.1Semi standard non polar33892256
3-Galloylgallocatechin,5TMS,isomer #10C[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)=C14076.7Semi standard non polar33892256
3-Galloylgallocatechin,5TMS,isomer #11C[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=C14044.2Semi standard non polar33892256
3-Galloylgallocatechin,5TMS,isomer #12C[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=C14051.1Semi standard non polar33892256
3-Galloylgallocatechin,5TMS,isomer #13C[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=C14030.0Semi standard non polar33892256
3-Galloylgallocatechin,5TMS,isomer #14C[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=C14029.5Semi standard non polar33892256
3-Galloylgallocatechin,5TMS,isomer #15C[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=C14032.1Semi standard non polar33892256
3-Galloylgallocatechin,5TMS,isomer #16C[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=C14025.3Semi standard non polar33892256
3-Galloylgallocatechin,5TMS,isomer #17C[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=C14024.0Semi standard non polar33892256
3-Galloylgallocatechin,5TMS,isomer #18C[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=C14042.6Semi standard non polar33892256
3-Galloylgallocatechin,5TMS,isomer #19C[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)=C1O4029.2Semi standard non polar33892256
3-Galloylgallocatechin,5TMS,isomer #2C[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)=C13980.9Semi standard non polar33892256
3-Galloylgallocatechin,5TMS,isomer #20C[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)=C1O4001.1Semi standard non polar33892256
3-Galloylgallocatechin,5TMS,isomer #21C[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)=C1O3997.8Semi standard non polar33892256
3-Galloylgallocatechin,5TMS,isomer #22C[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)=C1O4002.4Semi standard non polar33892256
3-Galloylgallocatechin,5TMS,isomer #23C[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)O23989.6Semi standard non polar33892256
3-Galloylgallocatechin,5TMS,isomer #24C[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)=C1O4013.2Semi standard non polar33892256
3-Galloylgallocatechin,5TMS,isomer #25C[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)O24008.9Semi standard non polar33892256
3-Galloylgallocatechin,5TMS,isomer #26C[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)O24015.2Semi standard non polar33892256
3-Galloylgallocatechin,5TMS,isomer #27C[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)=C1O4068.6Semi standard non polar33892256
3-Galloylgallocatechin,5TMS,isomer #28C[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)C4049.4Semi standard non polar33892256
3-Galloylgallocatechin,5TMS,isomer #29C[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)=C1O4046.3Semi standard non polar33892256
3-Galloylgallocatechin,5TMS,isomer #3C[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)=C14052.5Semi standard non polar33892256
3-Galloylgallocatechin,5TMS,isomer #30C[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)C4039.1Semi standard non polar33892256
3-Galloylgallocatechin,5TMS,isomer #4C[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)=C13980.6Semi standard non polar33892256
3-Galloylgallocatechin,5TMS,isomer #5C[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)=C14040.9Semi standard non polar33892256
3-Galloylgallocatechin,5TMS,isomer #6C[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)=C13985.6Semi standard non polar33892256
3-Galloylgallocatechin,5TMS,isomer #7C[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)=C13988.6Semi standard non polar33892256
3-Galloylgallocatechin,5TMS,isomer #8C[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)=C14047.0Semi standard non polar33892256
3-Galloylgallocatechin,5TMS,isomer #9C[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)=C14041.6Semi standard non polar33892256
3-Galloylgallocatechin,6TMS,isomer #1C[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)=C14008.2Semi standard non polar33892256
3-Galloylgallocatechin,6TMS,isomer #10C[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=C14045.7Semi standard non polar33892256
3-Galloylgallocatechin,6TMS,isomer #11C[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=C14041.3Semi standard non polar33892256
3-Galloylgallocatechin,6TMS,isomer #12C[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=C14037.3Semi standard non polar33892256
3-Galloylgallocatechin,6TMS,isomer #13C[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)=C1O4040.9Semi standard non polar33892256
3-Galloylgallocatechin,6TMS,isomer #14C[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)O24025.2Semi standard non polar33892256
3-Galloylgallocatechin,6TMS,isomer #15C[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)=C1O4025.7Semi standard non polar33892256
3-Galloylgallocatechin,6TMS,isomer #16C[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)O24020.9Semi standard non polar33892256
3-Galloylgallocatechin,6TMS,isomer #17C[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)C4051.5Semi standard non polar33892256
3-Galloylgallocatechin,6TMS,isomer #2C[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)=C14030.1Semi standard non polar33892256
3-Galloylgallocatechin,6TMS,isomer #3C[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)=C14018.4Semi standard non polar33892256
3-Galloylgallocatechin,6TMS,isomer #4C[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)=C14022.0Semi standard non polar33892256
3-Galloylgallocatechin,6TMS,isomer #5C[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)=C14012.1Semi standard non polar33892256
3-Galloylgallocatechin,6TMS,isomer #6C[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)=C14010.3Semi standard non polar33892256
3-Galloylgallocatechin,6TMS,isomer #7C[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)=C14025.6Semi standard non polar33892256
3-Galloylgallocatechin,6TMS,isomer #8C[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)=C14039.8Semi standard non polar33892256
3-Galloylgallocatechin,6TMS,isomer #9C[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=C14057.2Semi standard non polar33892256
3-Galloylgallocatechin,1TBDMS,isomer #1CC(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=C14863.5Semi standard non polar33892256
3-Galloylgallocatechin,1TBDMS,isomer #2CC(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)O24832.0Semi standard non polar33892256
3-Galloylgallocatechin,1TBDMS,isomer #3CC(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)=C1O4887.8Semi standard non polar33892256
3-Galloylgallocatechin,1TBDMS,isomer #4CC(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=C1O4903.4Semi standard non polar33892256
3-Galloylgallocatechin,1TBDMS,isomer #5CC(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)=C1O4888.0Semi standard non polar33892256
3-Galloylgallocatechin,1TBDMS,isomer #6CC(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=C1O4899.9Semi standard non polar33892256
3-Galloylgallocatechin,2TBDMS,isomer #1CC(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)=C14923.2Semi standard non polar33892256
3-Galloylgallocatechin,2TBDMS,isomer #10CC(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)=C1O5051.8Semi standard non polar33892256
3-Galloylgallocatechin,2TBDMS,isomer #11CC(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)=C1O5055.3Semi standard non polar33892256
3-Galloylgallocatechin,2TBDMS,isomer #12CC(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)=C1O5070.2Semi standard non polar33892256
3-Galloylgallocatechin,2TBDMS,isomer #13CC(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)C5010.4Semi standard non polar33892256
3-Galloylgallocatechin,2TBDMS,isomer #14CC(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)=C1O5053.5Semi standard non polar33892256
3-Galloylgallocatechin,2TBDMS,isomer #15CC(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=C1O5054.6Semi standard non polar33892256
3-Galloylgallocatechin,2TBDMS,isomer #16CC(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)=C1O5054.0Semi standard non polar33892256
3-Galloylgallocatechin,2TBDMS,isomer #17CC(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)C4996.1Semi standard non polar33892256
3-Galloylgallocatechin,2TBDMS,isomer #2CC(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=C15002.3Semi standard non polar33892256
3-Galloylgallocatechin,2TBDMS,isomer #3CC(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=C14988.8Semi standard non polar33892256
3-Galloylgallocatechin,2TBDMS,isomer #4CC(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=C15014.5Semi standard non polar33892256
3-Galloylgallocatechin,2TBDMS,isomer #5CC(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=C14996.2Semi standard non polar33892256
3-Galloylgallocatechin,2TBDMS,isomer #6CC(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)=C1O4974.6Semi standard non polar33892256
3-Galloylgallocatechin,2TBDMS,isomer #7CC(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)O24963.6Semi standard non polar33892256
3-Galloylgallocatechin,2TBDMS,isomer #8CC(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)=C1O4965.7Semi standard non polar33892256
3-Galloylgallocatechin,2TBDMS,isomer #9CC(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)O24952.8Semi standard non polar33892256
3-Galloylgallocatechin,3TBDMS,isomer #1CC(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)=C14979.8Semi standard non polar33892256
3-Galloylgallocatechin,3TBDMS,isomer #10CC(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=C15057.3Semi standard non polar33892256
3-Galloylgallocatechin,3TBDMS,isomer #11CC(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=C15073.2Semi standard non polar33892256
3-Galloylgallocatechin,3TBDMS,isomer #12CC(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=C15012.5Semi standard non polar33892256
3-Galloylgallocatechin,3TBDMS,isomer #13CC(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)=C1O5004.1Semi standard non polar33892256
3-Galloylgallocatechin,3TBDMS,isomer #14CC(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)=C1O4972.6Semi standard non polar33892256
3-Galloylgallocatechin,3TBDMS,isomer #15CC(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)=C1O5059.5Semi standard non polar33892256
3-Galloylgallocatechin,3TBDMS,isomer #16CC(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)O24998.7Semi standard non polar33892256
3-Galloylgallocatechin,3TBDMS,isomer #17CC(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)=C1O4968.2Semi standard non polar33892256
3-Galloylgallocatechin,3TBDMS,isomer #18CC(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)O25001.0Semi standard non polar33892256
3-Galloylgallocatechin,3TBDMS,isomer #19CC(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)=C1O5038.4Semi standard non polar33892256
3-Galloylgallocatechin,3TBDMS,isomer #2CC(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)=C14959.7Semi standard non polar33892256
3-Galloylgallocatechin,3TBDMS,isomer #20CC(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)O24990.7Semi standard non polar33892256
3-Galloylgallocatechin,3TBDMS,isomer #21CC(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)=C1O5080.7Semi standard non polar33892256
3-Galloylgallocatechin,3TBDMS,isomer #22CC(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)=C1O5038.8Semi standard non polar33892256
3-Galloylgallocatechin,3TBDMS,isomer #23CC(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)=C1O5095.1Semi standard non polar33892256
3-Galloylgallocatechin,3TBDMS,isomer #24CC(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)=C1O5038.0Semi standard non polar33892256
3-Galloylgallocatechin,3TBDMS,isomer #25CC(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)=C1O5083.9Semi standard non polar33892256
3-Galloylgallocatechin,3TBDMS,isomer #26CC(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)C5026.8Semi standard non polar33892256
3-Galloylgallocatechin,3TBDMS,isomer #27CC(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)C5050.1Semi standard non polar33892256
3-Galloylgallocatechin,3TBDMS,isomer #28CC(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)=C1O5066.5Semi standard non polar33892256
3-Galloylgallocatechin,3TBDMS,isomer #29CC(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)C5024.9Semi standard non polar33892256
3-Galloylgallocatechin,3TBDMS,isomer #3CC(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)=C14967.8Semi standard non polar33892256
3-Galloylgallocatechin,3TBDMS,isomer #30CC(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)C5043.2Semi standard non polar33892256
3-Galloylgallocatechin,3TBDMS,isomer #4CC(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)=C14960.2Semi standard non polar33892256
3-Galloylgallocatechin,3TBDMS,isomer #5CC(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=C15052.2Semi standard non polar33892256
3-Galloylgallocatechin,3TBDMS,isomer #6CC(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=C15008.2Semi standard non polar33892256
3-Galloylgallocatechin,3TBDMS,isomer #7CC(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=C15014.7Semi standard non polar33892256
3-Galloylgallocatechin,3TBDMS,isomer #8CC(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=C14992.2Semi standard non polar33892256
3-Galloylgallocatechin,3TBDMS,isomer #9CC(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=C14996.9Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 3-Galloylgallocatechin GC-MS (Non-derivatized) - 70eV, Positivesplash10-0ug0-0930000000-f01263ac8498e09a9b962017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 3-Galloylgallocatechin GC-MS (3 TMS) - 70eV, Positivesplash10-004i-1490207000-3bb9d44478f3c302740f2017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 3-Galloylgallocatechin GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 3-Galloylgallocatechin GC-MS (TBDMS_3_24) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 3-Galloylgallocatechin GC-MS ("3-Galloylgallocatechin,3TBDMS,#24" TMS) - 70eV, PositiveNot Available2021-10-14Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Galloylgallocatechin 10V, Positive-QTOFsplash10-052r-0910400000-db9be0eef8a50d2a2e942017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Galloylgallocatechin 20V, Positive-QTOFsplash10-0079-0900000000-0559ca217784c45858972017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Galloylgallocatechin 40V, Positive-QTOFsplash10-00dr-2900000000-1f6e2b3e327778bfdb782017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Galloylgallocatechin 10V, Negative-QTOFsplash10-0a4i-0301900000-ce04b1666eb710d5a6be2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Galloylgallocatechin 20V, Negative-QTOFsplash10-0690-0915600000-95f0d4e98c44ec0a42d32017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Galloylgallocatechin 40V, Negative-QTOFsplash10-00or-0900000000-db1b45028af945572cc32017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Galloylgallocatechin 10V, Negative-QTOFsplash10-0a4i-0003900000-8f91dc75ff31c110b8532021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Galloylgallocatechin 20V, Negative-QTOFsplash10-0kw0-0911300000-cfe0a1ddf5316282d1ab2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Galloylgallocatechin 40V, Negative-QTOFsplash10-00vr-1914200000-6052bd4777f8f2b913662021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Galloylgallocatechin 10V, Positive-QTOFsplash10-0a4u-0161900000-93fcf1085dda87e2eef32021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Galloylgallocatechin 20V, Positive-QTOFsplash10-0pvr-0974800000-fe2b35b2b9c1b0d68fc82021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Galloylgallocatechin 40V, Positive-QTOFsplash10-0fs9-0925100000-97364265724fdd2727cb2021-09-24Wishart LabView Spectrum
Biological Properties
Cellular Locations
  • Cytoplasm
  • Extracellular
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound ID137
FooDB IDFDB021740
KNApSAcK IDC00008882
Chemspider ID4440832
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound5276890
PDB IDNot Available
ChEBI ID156284
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .