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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:29:13 UTC

Update Date

2022-03-07 02:52:05 UTC

HMDB ID

HMDB0029255

Secondary Accession Numbers

HMDB29255

Metabolite Identification

Common Name

(-)-Catechin 3-O-gallate

Description

(-)-Catechin 3-O-gallate, also known as ent-catechin 3-O-gallic acid, belongs to the class of organic compounds known as 2'-hydroxy-dihydrochalcones. These are organic compounds containing dihydrochalcone skeleton that carries a hydroxyl group at the 2'-position (-)-Catechin 3-O-gallate 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 (-)-Catechin 3-O-gallate.

Structure

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

Structure #1
  Mrv0541 02241212082D          

 32 35  0  0  0  0            999 V2000
   -2.5929    0.4162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3073    0.8287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3073    1.6537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5929    2.0663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8784    1.6537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8784    0.8287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1639    0.4162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1639    2.0663    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4495    1.6537    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4495    0.8287    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2650    2.0662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9795    1.6537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2650    2.8913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9795    3.3038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6939    2.8913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6939    2.0662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0218    2.0662    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5929   -0.4088    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2650    0.4162    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4084    3.3038    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2650   -0.4088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9795   -0.8213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4494   -0.8213    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6940   -2.0588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9795   -1.6463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6940   -0.4088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4084   -0.8213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4084   -1.6463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1229   -0.4088    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1229   -2.0588    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6940   -2.8838    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4084    1.6537    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  1 18  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3 17  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  8  1  0  0  0  0
  6  7  1  0  0  0  0
  7 10  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  1  0  0  0
 10 19  1  6  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 12 16  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 20  1  0  0  0  0
 16 32  1  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  2  0  0  0  0
 22 25  2  0  0  0  0
 22 26  1  0  0  0  0
 24 25  1  0  0  0  0
 24 28  2  0  0  0  0
 24 31  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 28 30  1  0  0  0  0
M  END

HMDB0029255
     RDKit          3D
(-)-Catechin 3-O-gallate
 50 53  0  0  0  0  0  0  0  0999 V2000
    1.4356   -1.4651   -1.5969 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9690   -0.7461   -0.7250 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2319    0.1799   -0.0658 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1528    0.4212   -0.2826 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3283    1.7914   -0.8461 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5541    2.4800   -0.4728 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0316    3.4757   -1.3248 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3754    3.8086   -2.4905 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1876    4.1516   -1.0051 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8607    3.8365    0.1545 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0253    4.5068    0.4915 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3923    2.8454    1.0100 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2176    2.1660    0.6748 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6810    1.1698    1.4639 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9908    0.1106    0.9125 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9468   -1.0104    0.6776 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1858   -0.8278    0.1058 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0666   -1.8638   -0.1100 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7343   -3.1513    0.2459 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6278   -4.2169    0.0293 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5005   -3.3620    0.8199 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1151   -4.6360    1.1968 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6290   -2.3176    1.0303 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3735   -0.9222   -0.4387 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9614   -0.1304    0.5226 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2955   -0.2361    0.8541 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8435    0.6002    1.8456 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0910   -1.1543    0.2204 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4272   -1.2559    0.5567 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5173   -1.9664   -0.7560 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3509   -2.8819   -1.3747 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1800   -1.8468   -1.0751 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4470   -0.2992   -1.0781 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2597    1.7937   -1.9692 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5374    2.4397   -0.5243 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7160    4.5217   -3.1022 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5810    4.9393   -1.6619 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9394    5.3599    1.0605 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8954    2.5868    1.9092 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2807   -0.2677    1.7074 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4419    0.2057   -0.1760 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0236   -1.6729   -0.5599 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3147   -5.1321    0.3157 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2283   -4.8287    1.6160 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6457   -2.4798    1.4870 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3680    0.6205    1.0594 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2705    1.2831    2.3230 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8176   -0.6550    1.2679 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9728   -3.5016   -2.1005 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7339   -2.4659   -1.8222 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  2  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 21 23  2  0
  2 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 26 28  2  0
 28 29  1  0
 28 30  1  0
 30 31  1  0
 30 32  2  0
 15  4  1  0
 23 16  1  0
 32 24  1  0
 13  6  1  0
  4 33  1  6
  5 34  1  0
  5 35  1  0
  8 36  1  0
  9 37  1  0
 11 38  1  0
 12 39  1  0
 15 40  1  1
 17 41  1  0
 18 42  1  0
 20 43  1  0
 22 44  1  0
 23 45  1  0
 25 46  1  0
 27 47  1  0
 29 48  1  0
 31 49  1  0
 32 50  1  0
M  END

Structure #1
  Mrv0541 02241212082D          

 32 35  0  0  0  0            999 V2000
   -2.5929    0.4162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3073    0.8287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3073    1.6537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5929    2.0663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8784    1.6537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8784    0.8287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1639    0.4162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1639    2.0663    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4495    1.6537    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4495    0.8287    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2650    2.0662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9795    1.6537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2650    2.8913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9795    3.3038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6939    2.8913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6939    2.0662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0218    2.0662    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5929   -0.4088    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2650    0.4162    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4084    3.3038    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2650   -0.4088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9795   -0.8213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4494   -0.8213    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6940   -2.0588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9795   -1.6463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6940   -0.4088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4084   -0.8213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4084   -1.6463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1229   -0.4088    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1229   -2.0588    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6940   -2.8838    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4084    1.6537    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  1 18  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3 17  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  8  1  0  0  0  0
  6  7  1  0  0  0  0
  7 10  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  1  0  0  0
 10 19  1  6  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 12 16  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 20  1  0  0  0  0
 16 32  1  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  2  0  0  0  0
 22 25  2  0  0  0  0
 22 26  1  0  0  0  0
 24 25  1  0  0  0  0
 24 28  2  0  0  0  0
 24 31  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 28 30  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0029255

> <DATABASE_NAME>
hmdb

> <SMILES>
OC1=CC2=C(C[C@@H](OC(=O)C3=CC(O)=C(O)C(O)=C3)[C@@H](O2)C2=CC(O)=C(O)C=C2)C(O)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C22H18O10/c23-11-6-14(25)12-8-19(32-22(30)10-4-16(27)20(29)17(28)5-10)21(31-18(12)7-11)9-1-2-13(24)15(26)3-9/h1-7,19,21,23-29H,8H2/t19-,21+/m1/s1

> <INCHI_KEY>
LSHVYAFMTMFKBA-CTNGQTDRSA-N

> <FORMULA>
C22H18O10

> <MOLECULAR_WEIGHT>
442.3723

> <EXACT_MASS>
442.089996796

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_AVERAGE_POLARIZABILITY>
42.257429360084075

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
2.55

> <JCHEM_LOGP>
3.379710899

> <ALOGPS_LOGS>
-4.00

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.896944163374

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.032279820119552

> <JCHEM_PKA_STRONGEST_BASIC>
-4.923554387089123

> <JCHEM_POLAR_SURFACE_AREA>
177.14

> <JCHEM_REFRACTIVITY>
109.76439999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.43e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
ent-catechin 3-O-gallate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0029255
     RDKit          3D
(-)-Catechin 3-O-gallate
 50 53  0  0  0  0  0  0  0  0999 V2000
    1.4356   -1.4651   -1.5969 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9690   -0.7461   -0.7250 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2319    0.1799   -0.0658 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1528    0.4212   -0.2826 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3283    1.7914   -0.8461 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5541    2.4800   -0.4728 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0316    3.4757   -1.3248 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3754    3.8086   -2.4905 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1876    4.1516   -1.0051 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8607    3.8365    0.1545 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0253    4.5068    0.4915 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3923    2.8454    1.0100 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2176    2.1660    0.6748 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6810    1.1698    1.4639 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9908    0.1106    0.9125 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9468   -1.0104    0.6776 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1858   -0.8278    0.1058 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0666   -1.8638   -0.1100 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7343   -3.1513    0.2459 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6278   -4.2169    0.0293 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5005   -3.3620    0.8199 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1151   -4.6360    1.1968 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6290   -2.3176    1.0303 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3735   -0.9222   -0.4387 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9614   -0.1304    0.5226 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2955   -0.2361    0.8541 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8435    0.6002    1.8456 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0910   -1.1543    0.2204 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4272   -1.2559    0.5567 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5173   -1.9664   -0.7560 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3509   -2.8819   -1.3747 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1800   -1.8468   -1.0751 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4470   -0.2992   -1.0781 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2597    1.7937   -1.9692 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5374    2.4397   -0.5243 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7160    4.5217   -3.1022 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5810    4.9393   -1.6619 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9394    5.3599    1.0605 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8954    2.5868    1.9092 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2807   -0.2677    1.7074 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4419    0.2057   -0.1760 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0236   -1.6729   -0.5599 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3147   -5.1321    0.3157 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2283   -4.8287    1.6160 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6457   -2.4798    1.4870 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3680    0.6205    1.0594 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2705    1.2831    2.3230 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8176   -0.6550    1.2679 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9728   -3.5016   -2.1005 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7339   -2.4659   -1.8222 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  2  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 21 23  2  0
  2 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 26 28  2  0
 28 29  1  0
 28 30  1  0
 30 31  1  0
 30 32  2  0
 15  4  1  0
 23 16  1  0
 32 24  1  0
 13  6  1  0
  4 33  1  6
  5 34  1  0
  5 35  1  0
  8 36  1  0
  9 37  1  0
 11 38  1  0
 12 39  1  0
 15 40  1  1
 17 41  1  0
 18 42  1  0
 20 43  1  0
 22 44  1  0
 23 45  1  0
 25 46  1  0
 27 47  1  0
 29 48  1  0
 31 49  1  0
 32 50  1  0
M  END

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: Structure #1                                      
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0      -4.840   0.777   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -6.174   1.547   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -6.174   3.087   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -4.840   3.857   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -3.506   3.087   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -3.506   1.547   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -2.173   0.777   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      -2.173   3.857   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      -0.839   3.087   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -0.839   1.547   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.495   3.857   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.828   3.087   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.495   5.397   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.828   6.167   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       3.162   5.397   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       3.162   3.857   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      -7.507   3.857   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0      -4.840  -0.763   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0       0.495   0.777   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0       4.496   6.167   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0       0.495  -0.763   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       1.828  -1.533   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      -0.839  -1.533   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       3.162  -3.843   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       1.828  -3.073   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       3.162  -0.763   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       4.496  -1.533   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       4.496  -3.073   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0       5.829  -0.763   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0       5.829  -3.843   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0       3.162  -5.383   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0       4.496   3.087   0.000  0.00  0.00           O+0
CONECT    1    2    6   18                                                  
CONECT    2    1    3                                                       
CONECT    3    2    4   17                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6    8                                                  
CONECT    6    1    5    7                                                  
CONECT    7    6   10                                                       
CONECT    8    5    9                                                       
CONECT    9    8   10   11                                                  
CONECT   10    7    9   19                                                  
CONECT   11    9   12   13                                                  
CONECT   12   11   16                                                       
CONECT   13   11   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16   20                                                  
CONECT   16   12   15   32                                                  
CONECT   17    3                                                            
CONECT   18    1                                                            
CONECT   19   10   21                                                       
CONECT   20   15                                                            
CONECT   21   19   22   23                                                  
CONECT   22   21   25   26                                                  
CONECT   23   21                                                            
CONECT   24   25   28   31                                                  
CONECT   25   22   24                                                       
CONECT   26   22   27                                                       
CONECT   27   26   28   29                                                  
CONECT   28   24   27   30                                                  
CONECT   29   27                                                            
CONECT   30   28                                                            
CONECT   31   24                                                            
CONECT   32   16                                                            
MASTER        0    0    0    0    0    0    0    0   32    0   70    0
END

COMPND    HMDB0029255
HETATM    1  O1  UNL     1       1.436  -1.465  -1.597  1.00  0.00           O  
HETATM    2  C1  UNL     1       1.969  -0.746  -0.725  1.00  0.00           C  
HETATM    3  O2  UNL     1       1.232   0.180  -0.066  1.00  0.00           O  
HETATM    4  C2  UNL     1      -0.153   0.421  -0.283  1.00  0.00           C  
HETATM    5  C3  UNL     1      -0.328   1.791  -0.846  1.00  0.00           C  
HETATM    6  C4  UNL     1      -1.554   2.480  -0.473  1.00  0.00           C  
HETATM    7  C5  UNL     1      -2.032   3.476  -1.325  1.00  0.00           C  
HETATM    8  O3  UNL     1      -1.375   3.809  -2.490  1.00  0.00           O  
HETATM    9  C6  UNL     1      -3.188   4.152  -1.005  1.00  0.00           C  
HETATM   10  C7  UNL     1      -3.861   3.837   0.155  1.00  0.00           C  
HETATM   11  O4  UNL     1      -5.025   4.507   0.491  1.00  0.00           O  
HETATM   12  C8  UNL     1      -3.392   2.845   1.010  1.00  0.00           C  
HETATM   13  C9  UNL     1      -2.218   2.166   0.675  1.00  0.00           C  
HETATM   14  O5  UNL     1      -1.681   1.170   1.464  1.00  0.00           O  
HETATM   15  C10 UNL     1      -0.991   0.111   0.913  1.00  0.00           C  
HETATM   16  C11 UNL     1      -1.947  -1.010   0.678  1.00  0.00           C  
HETATM   17  C12 UNL     1      -3.186  -0.828   0.106  1.00  0.00           C  
HETATM   18  C13 UNL     1      -4.067  -1.864  -0.110  1.00  0.00           C  
HETATM   19  C14 UNL     1      -3.734  -3.151   0.246  1.00  0.00           C  
HETATM   20  O6  UNL     1      -4.628  -4.217   0.029  1.00  0.00           O  
HETATM   21  C15 UNL     1      -2.501  -3.362   0.820  1.00  0.00           C  
HETATM   22  O7  UNL     1      -2.115  -4.636   1.197  1.00  0.00           O  
HETATM   23  C16 UNL     1      -1.629  -2.318   1.030  1.00  0.00           C  
HETATM   24  C17 UNL     1       3.373  -0.922  -0.439  1.00  0.00           C  
HETATM   25  C18 UNL     1       3.961  -0.130   0.523  1.00  0.00           C  
HETATM   26  C19 UNL     1       5.295  -0.236   0.854  1.00  0.00           C  
HETATM   27  O8  UNL     1       5.843   0.600   1.846  1.00  0.00           O  
HETATM   28  C20 UNL     1       6.091  -1.154   0.220  1.00  0.00           C  
HETATM   29  O9  UNL     1       7.427  -1.256   0.557  1.00  0.00           O  
HETATM   30  C21 UNL     1       5.517  -1.966  -0.756  1.00  0.00           C  
HETATM   31  O10 UNL     1       6.351  -2.882  -1.375  1.00  0.00           O  
HETATM   32  C22 UNL     1       4.180  -1.847  -1.075  1.00  0.00           C  
HETATM   33  H1  UNL     1      -0.447  -0.299  -1.078  1.00  0.00           H  
HETATM   34  H2  UNL     1      -0.260   1.794  -1.969  1.00  0.00           H  
HETATM   35  H3  UNL     1       0.537   2.440  -0.524  1.00  0.00           H  
HETATM   36  H4  UNL     1      -1.716   4.522  -3.102  1.00  0.00           H  
HETATM   37  H5  UNL     1      -3.581   4.939  -1.662  1.00  0.00           H  
HETATM   38  H6  UNL     1      -4.939   5.360   1.061  1.00  0.00           H  
HETATM   39  H7  UNL     1      -3.895   2.587   1.909  1.00  0.00           H  
HETATM   40  H8  UNL     1      -0.281  -0.268   1.707  1.00  0.00           H  
HETATM   41  H9  UNL     1      -3.442   0.206  -0.176  1.00  0.00           H  
HETATM   42  H10 UNL     1      -5.024  -1.673  -0.560  1.00  0.00           H  
HETATM   43  H11 UNL     1      -4.315  -5.132   0.316  1.00  0.00           H  
HETATM   44  H12 UNL     1      -1.228  -4.829   1.616  1.00  0.00           H  
HETATM   45  H13 UNL     1      -0.646  -2.480   1.487  1.00  0.00           H  
HETATM   46  H14 UNL     1       3.368   0.620   1.059  1.00  0.00           H  
HETATM   47  H15 UNL     1       5.271   1.283   2.323  1.00  0.00           H  
HETATM   48  H16 UNL     1       7.818  -0.655   1.268  1.00  0.00           H  
HETATM   49  H17 UNL     1       5.973  -3.502  -2.100  1.00  0.00           H  
HETATM   50  H18 UNL     1       3.734  -2.466  -1.822  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3   24
CONECT    3    4
CONECT    4    5   15   33
CONECT    5    6   34   35
CONECT    6    7    7   13
CONECT    7    8    9
CONECT    8   36
CONECT    9   10   10   37
CONECT   10   11   12
CONECT   11   38
CONECT   12   13   13   39
CONECT   13   14
CONECT   14   15
CONECT   15   16   40
CONECT   16   17   17   23
CONECT   17   18   41
CONECT   18   19   19   42
CONECT   19   20   21
CONECT   20   43
CONECT   21   22   23   23
CONECT   22   44
CONECT   23   45
CONECT   24   25   25   32
CONECT   25   26   46
CONECT   26   27   28   28
CONECT   27   47
CONECT   28   29   30
CONECT   29   48
CONECT   30   31   32   32
CONECT   31   49
CONECT   32   50
END

HMDB0029255
     RDKit          3D
(-)-Catechin 3-O-gallate
 50 53  0  0  0  0  0  0  0  0999 V2000
    1.4356   -1.4651   -1.5969 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9690   -0.7461   -0.7250 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2319    0.1799   -0.0658 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1528    0.4212   -0.2826 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3283    1.7914   -0.8461 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5541    2.4800   -0.4728 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0316    3.4757   -1.3248 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3754    3.8086   -2.4905 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1876    4.1516   -1.0051 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8607    3.8365    0.1545 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0253    4.5068    0.4915 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3923    2.8454    1.0100 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2176    2.1660    0.6748 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6810    1.1698    1.4639 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9908    0.1106    0.9125 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9468   -1.0104    0.6776 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1858   -0.8278    0.1058 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0666   -1.8638   -0.1100 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7343   -3.1513    0.2459 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6278   -4.2169    0.0293 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5005   -3.3620    0.8199 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1151   -4.6360    1.1968 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6290   -2.3176    1.0303 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3735   -0.9222   -0.4387 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9614   -0.1304    0.5226 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2955   -0.2361    0.8541 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8435    0.6002    1.8456 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0910   -1.1543    0.2204 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4272   -1.2559    0.5567 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5173   -1.9664   -0.7560 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3509   -2.8819   -1.3747 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1800   -1.8468   -1.0751 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4470   -0.2992   -1.0781 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2597    1.7937   -1.9692 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5374    2.4397   -0.5243 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7160    4.5217   -3.1022 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5810    4.9393   -1.6619 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9394    5.3599    1.0605 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8954    2.5868    1.9092 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2807   -0.2677    1.7074 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4419    0.2057   -0.1760 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0236   -1.6729   -0.5599 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3147   -5.1321    0.3157 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2283   -4.8287    1.6160 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6457   -2.4798    1.4870 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3680    0.6205    1.0594 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2705    1.2831    2.3230 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8176   -0.6550    1.2679 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9728   -3.5016   -2.1005 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7339   -2.4659   -1.8222 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  2  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 21 23  2  0
  2 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 26 28  2  0
 28 29  1  0
 28 30  1  0
 30 31  1  0
 30 32  2  0
 15  4  1  0
 23 16  1  0
 32 24  1  0
 13  6  1  0
  4 33  1  6
  5 34  1  0
  5 35  1  0
  8 36  1  0
  9 37  1  0
 11 38  1  0
 12 39  1  0
 15 40  1  1
 17 41  1  0
 18 42  1  0
 20 43  1  0
 22 44  1  0
 23 45  1  0
 25 46  1  0
 27 47  1  0
 29 48  1  0
 31 49  1  0
 32 50  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
(-)-Catechin 3-O-gallic acid	Generator
ent-Catechin 3-O-gallic acid	HMDB
Catechin gallate	HMDB
ent-Catechin 3-gallic acid	HMDB

Chemical Formula

C₂₂H₁₈O₁₀

Average Molecular Weight

442.3723

Monoisotopic Molecular Weight

442.089996796

IUPAC Name

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

Traditional Name

ent-catechin 3-O-gallate

CAS Registry Number

Not Available

SMILES

OC1=CC2=C(C[C@@H](OC(=O)C3=CC(O)=C(O)C(O)=C3)[C@@H](O2)C2=CC(O)=C(O)C=C2)C(O)=C1

InChI Identifier

InChI=1S/C22H18O10/c23-11-6-14(25)12-8-19(32-22(30)10-4-16(27)20(29)17(28)5-10)21(31-18(12)7-11)9-1-2-13(24)15(26)3-9/h1-7,19,21,23-29H,8H2/t19-,21+/m1/s1

InChI Key

LSHVYAFMTMFKBA-CTNGQTDRSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 2'-hydroxy-dihydrochalcones. These are organic compounds containing dihydrochalcone skeleton that carries a hydroxyl group at the 2'-position.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Linear 1,3-diarylpropanoids

Sub Class

Chalcones and dihydrochalcones

Direct Parent

2'-Hydroxy-dihydrochalcones

Alternative Parents

Substituents

2'-hydroxy-dihydrochalcone
Cinnamylphenol
Alkyl-phenylketone
Acylphloroglucinol derivative
Butyrophenone
Benzenetriol
Phloroglucinol derivative
Phenylketone
Benzoyl
Catechol
Aryl ketone
Aryl alkyl ketone
Phenol
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Benzenoid
Monocyclic benzene moiety
Vinylogous acid
Ketone
Polyol
Hydrocarbon derivative
Organic oxide
Organooxygen compound
Organic oxygen compound
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Chalcones and dihydrochalcones (LMPK12120534 )

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Membrane (HMDB: HMDB0029255)
Cell membrane (HMDB: HMDB0029255)

Source

Endogenous

Endogenous (HMDB: HMDB0029255)

Plant

Plant (HMDB: HMDB0029255)

Exogenous

Food

Food (HMDB: HMDB0029255)

Exogenous (HMDB: HMDB0029255)

Process

Not Available

Role

Not Available

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	0.044 g/L	ALOGPS
logP	2.55	ALOGPS
logP	3.38	ChemAxon
logS	-4	ALOGPS
pKa (Strongest Acidic)	8.03	ChemAxon
pKa (Strongest Basic)	-4.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	177.14 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	109.76 m³·mol⁻¹	ChemAxon
Polarizability	42.26 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]+	200.569	31661259
DarkChem	[M-H]-	195.179	31661259
DeepCCS	[M+H]+	208.096	30932474
DeepCCS	[M-H]-	205.846	30932474
DeepCCS	[M-2H]-	239.088	30932474
DeepCCS	[M+Na]+	214.009	30932474
AllCCS	[M+H]+	202.5	32859911
AllCCS	[M+H-H2O]+	200.0	32859911
AllCCS	[M+NH4]+	204.8	32859911
AllCCS	[M+Na]+	205.5	32859911
AllCCS	[M-H]-	198.7	32859911
AllCCS	[M+Na-2H]-	198.4	32859911
AllCCS	[M+HCOO]-	198.4	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
(-)-Catechin 3-O-gallate	OC1=CC2=C(C[C@@H](OC(=O)C3=CC(O)=C(O)C(O)=C3)[C@@H](O2)C2=CC(O)=C(O)C=C2)C(O)=C1	6143.4	Standard polar	33892256
(-)-Catechin 3-O-gallate	OC1=CC2=C(C[C@@H](OC(=O)C3=CC(O)=C(O)C(O)=C3)[C@@H](O2)C2=CC(O)=C(O)C=C2)C(O)=C1	4344.9	Standard non polar	33892256
(-)-Catechin 3-O-gallate	OC1=CC2=C(C[C@@H](OC(=O)C3=CC(O)=C(O)C(O)=C3)[C@@H](O2)C2=CC(O)=C(O)C=C2)C(O)=C1	4524.5	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
(-)-Catechin 3-O-gallate,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=C(O)C(O)=C3)OC2=C1	4396.3	Semi standard non polar	33892256
(-)-Catechin 3-O-gallate,1TMS,isomer #2	C[Si](C)(C)OC1=CC(C(=O)O[C@@H]2CC3=C(O)C=C(O)C=C3O[C@H]2C2=CC=C(O)C(O)=C2)=CC(O)=C1O	4378.3	Semi standard non polar	33892256
(-)-Catechin 3-O-gallate,1TMS,isomer #3	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=C(O)C(O)=C2)C=C1O	4369.5	Semi standard non polar	33892256
(-)-Catechin 3-O-gallate,1TMS,isomer #4	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=C1O	4407.7	Semi standard non polar	33892256
(-)-Catechin 3-O-gallate,1TMS,isomer #5	C[Si](C)(C)OC1=CC=C([C@@H]2OC3=CC(O)=CC(O)=C3C[C@H]2OC(=O)C2=CC(O)=C(O)C(O)=C2)C=C1O	4402.7	Semi standard non polar	33892256
(-)-Catechin 3-O-gallate,1TMS,isomer #6	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=C(O)C(O)=C1)O2	4342.1	Semi standard non polar	33892256
(-)-Catechin 3-O-gallate,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=C(O)C(O)=C3)O2)C(O[Si](C)(C)C)=C1	4186.0	Semi standard non polar	33892256
(-)-Catechin 3-O-gallate,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=C(O)C(O)=C2)=CC(O)=C1O[Si](C)(C)C	4221.6	Semi standard non polar	33892256
(-)-Catechin 3-O-gallate,2TMS,isomer #11	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=C(O)C(O)=C1)O2	4181.8	Semi standard non polar	33892256
(-)-Catechin 3-O-gallate,2TMS,isomer #12	C[Si](C)(C)OC1=CC=C([C@@H]2OC3=CC(O)=CC(O)=C3C[C@H]2OC(=O)C2=CC(O)=C(O[Si](C)(C)C)C(O)=C2)C=C1O	4275.2	Semi standard non polar	33892256
(-)-Catechin 3-O-gallate,2TMS,isomer #13	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=C1O	4279.3	Semi standard non polar	33892256
(-)-Catechin 3-O-gallate,2TMS,isomer #14	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=C1O	4209.1	Semi standard non polar	33892256
(-)-Catechin 3-O-gallate,2TMS,isomer #15	C[Si](C)(C)OC1=CC=C([C@@H]2OC3=CC(O)=CC(O)=C3C[C@H]2OC(=O)C2=CC(O)=C(O)C(O)=C2)C=C1O[Si](C)(C)C	4244.0	Semi standard non polar	33892256
(-)-Catechin 3-O-gallate,2TMS,isomer #16	C[Si](C)(C)OC1=CC=C([C@@H]2OC3=CC(O)=CC(O[Si](C)(C)C)=C3C[C@H]2OC(=O)C2=CC(O)=C(O)C(O)=C2)C=C1O	4209.7	Semi standard non polar	33892256
(-)-Catechin 3-O-gallate,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=C(O[Si](C)(C)C)C(O)=C3)OC2=C1	4244.9	Semi standard non polar	33892256
(-)-Catechin 3-O-gallate,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=C(O)C(O[Si](C)(C)C)=C3)OC2=C1	4246.6	Semi standard non polar	33892256
(-)-Catechin 3-O-gallate,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=C(O)C(O)=C3)OC2=C1	4242.8	Semi standard non polar	33892256
(-)-Catechin 3-O-gallate,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=C(O)C(O)=C3)OC2=C1	4219.4	Semi standard non polar	33892256
(-)-Catechin 3-O-gallate,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=C(O)C(O)=C2)=CC(O)=C1O	4201.9	Semi standard non polar	33892256
(-)-Catechin 3-O-gallate,2TMS,isomer #7	C[Si](C)(C)OC1=CC=C([C@@H]2OC3=CC(O)=CC(O)=C3C[C@H]2OC(=O)C2=CC(O)=C(O)C(O[Si](C)(C)C)=C2)C=C1O	4270.6	Semi standard non polar	33892256
(-)-Catechin 3-O-gallate,2TMS,isomer #8	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[Si](C)(C)C)=C2)=CC=C1O	4268.1	Semi standard non polar	33892256
(-)-Catechin 3-O-gallate,2TMS,isomer #9	C[Si](C)(C)OC1=CC(C(=O)O[C@@H]2CC3=C(O)C=C(O)C=C3O[C@H]2C2=CC=C(O)C(O)=C2)=CC(O[Si](C)(C)C)=C1O	4251.7	Semi standard non polar	33892256
(-)-Catechin 3-O-gallate,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=C(O)C(O)=C3)O2)C(O[Si](C)(C)C)=C1	4042.7	Semi standard non polar	33892256
(-)-Catechin 3-O-gallate,3TMS,isomer #10	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=C(O)C(O)=C3)OC2=C1	4104.7	Semi standard non polar	33892256
(-)-Catechin 3-O-gallate,3TMS,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[Si](C)(C)C)=C3)[C@H](C3=CC=C(O)C(O)=C3)OC2=C1	4063.3	Semi standard non polar	33892256
(-)-Catechin 3-O-gallate,3TMS,isomer #12	C[Si](C)(C)OC1=CC=C([C@@H]2OC3=CC(O)=CC(O[Si](C)(C)C)=C3C[C@H]2OC(=O)C2=CC(O)=C(O)C(O[Si](C)(C)C)=C2)C=C1O	4038.3	Semi standard non polar	33892256
(-)-Catechin 3-O-gallate,3TMS,isomer #13	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[Si](C)(C)C)=C2)=CC=C1O	4034.3	Semi standard non polar	33892256
(-)-Catechin 3-O-gallate,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=C(O)C(O)=C2)=CC(O[Si](C)(C)C)=C1O	4094.8	Semi standard non polar	33892256
(-)-Catechin 3-O-gallate,3TMS,isomer #15	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=C(O)C(O)=C1)O2	4057.7	Semi standard non polar	33892256
(-)-Catechin 3-O-gallate,3TMS,isomer #16	C[Si](C)(C)OC1=CC=C([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)C=C1O	4118.8	Semi standard non polar	33892256
(-)-Catechin 3-O-gallate,3TMS,isomer #17	C[Si](C)(C)OC1=CC=C([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)C=C1O	4085.3	Semi standard non polar	33892256
(-)-Catechin 3-O-gallate,3TMS,isomer #18	C[Si](C)(C)OC1=CC=C([C@@H]2OC3=CC(O)=CC(O)=C3C[C@H]2OC(=O)C2=CC(O)=C(O)C(O[Si](C)(C)C)=C2)C=C1O[Si](C)(C)C	4127.1	Semi standard non polar	33892256
(-)-Catechin 3-O-gallate,3TMS,isomer #19	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=C1O	4104.7	Semi standard non polar	33892256
(-)-Catechin 3-O-gallate,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=C(O)C(O)=C3)O2)C(O[Si](C)(C)C)=C1	3975.1	Semi standard non polar	33892256
(-)-Catechin 3-O-gallate,3TMS,isomer #20	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=C1O	4067.9	Semi standard non polar	33892256
(-)-Catechin 3-O-gallate,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=C(O)C(O)=C2)=CC(O[Si](C)(C)C)=C1O[Si](C)(C)C	4119.8	Semi standard non polar	33892256
(-)-Catechin 3-O-gallate,3TMS,isomer #22	C[Si](C)(C)OC1=CC=C([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)C=C1O	4000.0	Semi standard non polar	33892256
(-)-Catechin 3-O-gallate,3TMS,isomer #23	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=C1O	3983.9	Semi standard non polar	33892256
(-)-Catechin 3-O-gallate,3TMS,isomer #24	C[Si](C)(C)OC1=CC=C([C@@H]2OC3=CC(O)=CC(O)=C3C[C@H]2OC(=O)C2=CC(O)=C(O[Si](C)(C)C)C(O)=C2)C=C1O[Si](C)(C)C	4084.6	Semi standard non polar	33892256
(-)-Catechin 3-O-gallate,3TMS,isomer #25	C[Si](C)(C)OC1=CC=C([C@@H]2OC3=CC(O)=CC(O[Si](C)(C)C)=C3C[C@H]2OC(=O)C2=CC(O)=C(O)C(O)=C2)C=C1O[Si](C)(C)C	4111.7	Semi standard non polar	33892256
(-)-Catechin 3-O-gallate,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=C(O[Si](C)(C)C)C(O)=C3)O2)C(O[Si](C)(C)C)=C1	4033.9	Semi standard non polar	33892256
(-)-Catechin 3-O-gallate,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=C(O)C(O[Si](C)(C)C)=C3)O2)C(O[Si](C)(C)C)=C1	4037.8	Semi standard non polar	33892256
(-)-Catechin 3-O-gallate,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=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)OC2=C1	4124.9	Semi standard non polar	33892256
(-)-Catechin 3-O-gallate,3TMS,isomer #6	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=C(O[Si](C)(C)C)C(O)=C3)OC2=C1	4027.3	Semi standard non polar	33892256
(-)-Catechin 3-O-gallate,3TMS,isomer #7	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=C(O[Si](C)(C)C)C(O)=C3)OC2=C1	4031.1	Semi standard non polar	33892256
(-)-Catechin 3-O-gallate,3TMS,isomer #8	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=C(O)C(O[Si](C)(C)C)=C3)OC2=C1	4018.6	Semi standard non polar	33892256
(-)-Catechin 3-O-gallate,3TMS,isomer #9	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=C(O)C(O[Si](C)(C)C)=C3)OC2=C1	4018.9	Semi standard non polar	33892256
(-)-Catechin 3-O-gallate,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=C(O)C(O)=C3)O2)C(O[Si](C)(C)C)=C1	3902.8	Semi standard non polar	33892256
(-)-Catechin 3-O-gallate,4TMS,isomer #10	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=C(O[Si](C)(C)C)C(O)=C3)OC2=C1	3941.3	Semi standard non polar	33892256
(-)-Catechin 3-O-gallate,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[Si](C)(C)C)=C3)[C@H](C3=CC=C(O[Si](C)(C)C)C(O)=C3)OC2=C1	3937.6	Semi standard non polar	33892256
(-)-Catechin 3-O-gallate,4TMS,isomer #12	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=C(O)C(O[Si](C)(C)C)=C3)OC2=C1	3916.2	Semi standard non polar	33892256
(-)-Catechin 3-O-gallate,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[Si](C)(C)C)=C3)[C@H](C3=CC=C(O)C(O[Si](C)(C)C)=C3)OC2=C1	3914.0	Semi standard non polar	33892256
(-)-Catechin 3-O-gallate,4TMS,isomer #14	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=C(O)C(O)=C3)OC2=C1	4003.2	Semi standard non polar	33892256
(-)-Catechin 3-O-gallate,4TMS,isomer #15	C[Si](C)(C)OC1=CC=C([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)C=C1O	3906.6	Semi standard non polar	33892256
(-)-Catechin 3-O-gallate,4TMS,isomer #16	C[Si](C)(C)OC1=CC=C([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)C=C1O	3891.7	Semi standard non polar	33892256
(-)-Catechin 3-O-gallate,4TMS,isomer #17	C[Si](C)(C)OC1=CC=C([C@@H]2OC3=CC(O)=CC(O[Si](C)(C)C)=C3C[C@H]2OC(=O)C2=CC(O)=C(O)C(O[Si](C)(C)C)=C2)C=C1O[Si](C)(C)C	3947.6	Semi standard non polar	33892256
(-)-Catechin 3-O-gallate,4TMS,isomer #18	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=C1O	3890.6	Semi standard non polar	33892256
(-)-Catechin 3-O-gallate,4TMS,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[Si](C)(C)C)C(O[Si](C)(C)C)=C2)=CC=C1O	3875.0	Semi standard non polar	33892256
(-)-Catechin 3-O-gallate,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=C(O)C(O)=C3)O2)C(O[Si](C)(C)C)=C1	3882.7	Semi standard non polar	33892256
(-)-Catechin 3-O-gallate,4TMS,isomer #20	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=C(O)C(O)=C1)O2	3999.9	Semi standard non polar	33892256
(-)-Catechin 3-O-gallate,4TMS,isomer #21	C[Si](C)(C)OC1=CC=C([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)C=C1O	3974.7	Semi standard non polar	33892256
(-)-Catechin 3-O-gallate,4TMS,isomer #22	C[Si](C)(C)OC1=CC=C([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)C=C1O[Si](C)(C)C	3990.8	Semi standard non polar	33892256
(-)-Catechin 3-O-gallate,4TMS,isomer #23	C[Si](C)(C)OC1=CC=C([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)C=C1O[Si](C)(C)C	3968.6	Semi standard non polar	33892256
(-)-Catechin 3-O-gallate,4TMS,isomer #24	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=C1O	3961.2	Semi standard non polar	33892256
(-)-Catechin 3-O-gallate,4TMS,isomer #25	C[Si](C)(C)OC1=CC=C([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)C=C1O[Si](C)(C)C	3909.1	Semi standard non polar	33892256
(-)-Catechin 3-O-gallate,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=C(O[Si](C)(C)C)C(O)=C3)O2)C(O[Si](C)(C)C)=C1	3862.3	Semi standard non polar	33892256
(-)-Catechin 3-O-gallate,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=C(O)C(O[Si](C)(C)C)=C3)O2)C(O[Si](C)(C)C)=C1	3850.2	Semi standard non polar	33892256
(-)-Catechin 3-O-gallate,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=C(O[Si](C)(C)C)C(O)=C3)O2)C(O[Si](C)(C)C)=C1	3963.9	Semi standard non polar	33892256
(-)-Catechin 3-O-gallate,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=C(O)C(O[Si](C)(C)C)=C3)O2)C(O[Si](C)(C)C)=C1	3942.2	Semi standard non polar	33892256
(-)-Catechin 3-O-gallate,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=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)O2)C(O[Si](C)(C)C)=C1	3974.7	Semi standard non polar	33892256
(-)-Catechin 3-O-gallate,4TMS,isomer #8	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=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)OC2=C1	3943.4	Semi standard non polar	33892256
(-)-Catechin 3-O-gallate,4TMS,isomer #9	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=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)OC2=C1	3962.8	Semi standard non polar	33892256
(-)-Catechin 3-O-gallate,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=C(O)C(O)=C3)O2)C(O[Si](C)(C)C)=C1	3873.3	Semi standard non polar	33892256
(-)-Catechin 3-O-gallate,5TMS,isomer #10	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=C(O[Si](C)(C)C)C(O)=C3)OC2=C1	3917.5	Semi standard non polar	33892256
(-)-Catechin 3-O-gallate,5TMS,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=C(O)C(O[Si](C)(C)C)=C3)OC2=C1	3910.0	Semi standard non polar	33892256
(-)-Catechin 3-O-gallate,5TMS,isomer #12	C[Si](C)(C)OC1=CC=C([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)C=C1O	3890.3	Semi standard non polar	33892256
(-)-Catechin 3-O-gallate,5TMS,isomer #13	C[Si](C)(C)OC1=CC=C([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)C=C1O[Si](C)(C)C	3897.4	Semi standard non polar	33892256
(-)-Catechin 3-O-gallate,5TMS,isomer #14	C[Si](C)(C)OC1=CC=C([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)C=C1O[Si](C)(C)C	3890.3	Semi standard non polar	33892256
(-)-Catechin 3-O-gallate,5TMS,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=C1O	3881.6	Semi standard non polar	33892256
(-)-Catechin 3-O-gallate,5TMS,isomer #16	C[Si](C)(C)OC1=CC=C([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)C=C1O[Si](C)(C)C	3940.6	Semi standard non polar	33892256
(-)-Catechin 3-O-gallate,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=C(O[Si](C)(C)C)C(O)=C3)O2)C(O[Si](C)(C)C)=C1	3917.8	Semi standard non polar	33892256
(-)-Catechin 3-O-gallate,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=C(O)C(O[Si](C)(C)C)=C3)O2)C(O[Si](C)(C)C)=C1	3907.6	Semi standard non polar	33892256
(-)-Catechin 3-O-gallate,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=C(O[Si](C)(C)C)C(O)=C3)O2)C(O[Si](C)(C)C)=C1	3911.7	Semi standard non polar	33892256
(-)-Catechin 3-O-gallate,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=C(O)C(O[Si](C)(C)C)=C3)O2)C(O[Si](C)(C)C)=C1	3902.8	Semi standard non polar	33892256
(-)-Catechin 3-O-gallate,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=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)O2)C(O[Si](C)(C)C)=C1	3873.6	Semi standard non polar	33892256
(-)-Catechin 3-O-gallate,5TMS,isomer #7	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=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)O2)C(O[Si](C)(C)C)=C1	3937.5	Semi standard non polar	33892256
(-)-Catechin 3-O-gallate,5TMS,isomer #8	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=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)OC2=C1	3923.1	Semi standard non polar	33892256
(-)-Catechin 3-O-gallate,5TMS,isomer #9	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=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)OC2=C1	3926.2	Semi standard non polar	33892256
(-)-Catechin 3-O-gallate,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=C(O[Si](C)(C)C)C(O)=C3)O2)C(O[Si](C)(C)C)=C1	3913.8	Semi standard non polar	33892256
(-)-Catechin 3-O-gallate,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=C(O)C(O[Si](C)(C)C)=C3)O2)C(O[Si](C)(C)C)=C1	3905.7	Semi standard non polar	33892256
(-)-Catechin 3-O-gallate,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=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)O2)C(O[Si](C)(C)C)=C1	3916.9	Semi standard non polar	33892256
(-)-Catechin 3-O-gallate,6TMS,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=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)O2)C(O[Si](C)(C)C)=C1	3906.0	Semi standard non polar	33892256
(-)-Catechin 3-O-gallate,6TMS,isomer #5	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=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)OC2=C1	3933.0	Semi standard non polar	33892256
(-)-Catechin 3-O-gallate,6TMS,isomer #6	C[Si](C)(C)OC1=CC=C([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)C=C1O[Si](C)(C)C	3915.8	Semi standard non polar	33892256
(-)-Catechin 3-O-gallate,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=C(O)C(O)=C3)OC2=C1	4692.2	Semi standard non polar	33892256
(-)-Catechin 3-O-gallate,1TBDMS,isomer #2	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=C(O)C(O)=C2)=CC(O)=C1O	4710.6	Semi standard non polar	33892256
(-)-Catechin 3-O-gallate,1TBDMS,isomer #3	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=C(O)C(O)=C2)C=C1O	4724.6	Semi standard non polar	33892256
(-)-Catechin 3-O-gallate,1TBDMS,isomer #4	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=C1O	4737.2	Semi standard non polar	33892256
(-)-Catechin 3-O-gallate,1TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC1=CC=C([C@@H]2OC3=CC(O)=CC(O)=C3C[C@H]2OC(=O)C2=CC(O)=C(O)C(O)=C2)C=C1O	4736.0	Semi standard non polar	33892256
(-)-Catechin 3-O-gallate,1TBDMS,isomer #6	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=C(O)C(O)=C1)O2	4657.9	Semi standard non polar	33892256
(-)-Catechin 3-O-gallate,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=C(O)C(O)=C3)O2)C(O[Si](C)(C)C(C)(C)C)=C1	4762.7	Semi standard non polar	33892256
(-)-Catechin 3-O-gallate,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=C(O)C(O)=C2)=CC(O)=C1O[Si](C)(C)C(C)(C)C	4844.2	Semi standard non polar	33892256
(-)-Catechin 3-O-gallate,2TBDMS,isomer #11	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=C(O)C(O)=C1)O2	4789.7	Semi standard non polar	33892256
(-)-Catechin 3-O-gallate,2TBDMS,isomer #12	CC(C)(C)[Si](C)(C)OC1=CC=C([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)C=C1O	4903.1	Semi standard non polar	33892256
(-)-Catechin 3-O-gallate,2TBDMS,isomer #13	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=C1O	4880.5	Semi standard non polar	33892256
(-)-Catechin 3-O-gallate,2TBDMS,isomer #14	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=C1O	4803.2	Semi standard non polar	33892256
(-)-Catechin 3-O-gallate,2TBDMS,isomer #15	CC(C)(C)[Si](C)(C)OC1=CC=C([C@@H]2OC3=CC(O)=CC(O)=C3C[C@H]2OC(=O)C2=CC(O)=C(O)C(O)=C2)C=C1O[Si](C)(C)C(C)(C)C	4868.4	Semi standard non polar	33892256
(-)-Catechin 3-O-gallate,2TBDMS,isomer #16	CC(C)(C)[Si](C)(C)OC1=CC=C([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)C=C1O	4812.9	Semi standard non polar	33892256
(-)-Catechin 3-O-gallate,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=C(O[Si](C)(C)C(C)(C)C)C(O)=C3)OC2=C1	4842.0	Semi standard non polar	33892256
(-)-Catechin 3-O-gallate,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=C(O)C(O[Si](C)(C)C(C)(C)C)=C3)OC2=C1	4827.9	Semi standard non polar	33892256
(-)-Catechin 3-O-gallate,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=C(O)C(O)=C3)OC2=C1	4834.6	Semi standard non polar	33892256
(-)-Catechin 3-O-gallate,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=C(O)C(O)=C3)OC2=C1	4818.6	Semi standard non polar	33892256
(-)-Catechin 3-O-gallate,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=C(O)C(O)=C2)=CC(O)=C1O	4810.0	Semi standard non polar	33892256
(-)-Catechin 3-O-gallate,2TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC1=CC=C([C@@H]2OC3=CC(O)=CC(O)=C3C[C@H]2OC(=O)C2=CC(O)=C(O)C(O[Si](C)(C)C(C)(C)C)=C2)C=C1O	4904.1	Semi standard non polar	33892256
(-)-Catechin 3-O-gallate,2TBDMS,isomer #8	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[Si](C)(C)C(C)(C)C)=C2)=CC=C1O	4889.4	Semi standard non polar	33892256
(-)-Catechin 3-O-gallate,2TBDMS,isomer #9	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=C(O)C(O)=C2)=CC(O[Si](C)(C)C(C)(C)C)=C1O	4900.0	Semi standard non polar	33892256
(-)-Catechin 3-O-gallate,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=C(O)C(O)=C3)O2)C(O[Si](C)(C)C(C)(C)C)=C1	4796.3	Semi standard non polar	33892256
(-)-Catechin 3-O-gallate,3TBDMS,isomer #10	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=C(O)C(O)=C3)OC2=C1	4876.0	Semi standard non polar	33892256
(-)-Catechin 3-O-gallate,3TBDMS,isomer #11	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=C(O)C(O)=C3)OC2=C1	4817.0	Semi standard non polar	33892256
(-)-Catechin 3-O-gallate,3TBDMS,isomer #12	CC(C)(C)[Si](C)(C)OC1=CC=C([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[Si](C)(C)C(C)(C)C)=C2)C=C1O	4821.4	Semi standard non polar	33892256
(-)-Catechin 3-O-gallate,3TBDMS,isomer #13	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[Si](C)(C)C(C)(C)C)=C2)=CC=C1O	4793.8	Semi standard non polar	33892256
(-)-Catechin 3-O-gallate,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=C(O)C(O)=C2)=CC(O[Si](C)(C)C(C)(C)C)=C1O	4866.9	Semi standard non polar	33892256
(-)-Catechin 3-O-gallate,3TBDMS,isomer #15	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=C(O)C(O)=C1)O2	4810.6	Semi standard non polar	33892256
(-)-Catechin 3-O-gallate,3TBDMS,isomer #16	CC(C)(C)[Si](C)(C)OC1=CC=C([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)C=C1O	4933.0	Semi standard non polar	33892256
(-)-Catechin 3-O-gallate,3TBDMS,isomer #17	CC(C)(C)[Si](C)(C)OC1=CC=C([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)C=C1O	4870.8	Semi standard non polar	33892256
(-)-Catechin 3-O-gallate,3TBDMS,isomer #18	CC(C)(C)[Si](C)(C)OC1=CC=C([C@@H]2OC3=CC(O)=CC(O)=C3C[C@H]2OC(=O)C2=CC(O)=C(O)C(O[Si](C)(C)C(C)(C)C)=C2)C=C1O[Si](C)(C)C(C)(C)C	4893.8	Semi standard non polar	33892256
(-)-Catechin 3-O-gallate,3TBDMS,isomer #19	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=C1O	4904.5	Semi standard non polar	33892256
(-)-Catechin 3-O-gallate,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=C(O)C(O)=C3)O2)C(O[Si](C)(C)C(C)(C)C)=C1	4764.3	Semi standard non polar	33892256
(-)-Catechin 3-O-gallate,3TBDMS,isomer #20	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=C1O	4841.9	Semi standard non polar	33892256
(-)-Catechin 3-O-gallate,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=C(O)C(O)=C2)=CC(O[Si](C)(C)C(C)(C)C)=C1O[Si](C)(C)C(C)(C)C	4861.1	Semi standard non polar	33892256
(-)-Catechin 3-O-gallate,3TBDMS,isomer #22	CC(C)(C)[Si](C)(C)OC1=CC=C([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)C=C1O	4849.9	Semi standard non polar	33892256
(-)-Catechin 3-O-gallate,3TBDMS,isomer #23	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=C1O	4819.4	Semi standard non polar	33892256
(-)-Catechin 3-O-gallate,3TBDMS,isomer #24	CC(C)(C)[Si](C)(C)OC1=CC=C([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)C=C1O[Si](C)(C)C(C)(C)C	4881.1	Semi standard non polar	33892256
(-)-Catechin 3-O-gallate,3TBDMS,isomer #25	CC(C)(C)[Si](C)(C)OC1=CC=C([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)C=C1O[Si](C)(C)C(C)(C)C	4848.4	Semi standard non polar	33892256
(-)-Catechin 3-O-gallate,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=C(O[Si](C)(C)C(C)(C)C)C(O)=C3)O2)C(O[Si](C)(C)C(C)(C)C)=C1	4791.3	Semi standard non polar	33892256
(-)-Catechin 3-O-gallate,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=C(O)C(O[Si](C)(C)C(C)(C)C)=C3)O2)C(O[Si](C)(C)C(C)(C)C)=C1	4790.3	Semi standard non polar	33892256
(-)-Catechin 3-O-gallate,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=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C3)OC2=C1	4857.3	Semi standard non polar	33892256
(-)-Catechin 3-O-gallate,3TBDMS,isomer #6	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=C(O[Si](C)(C)C(C)(C)C)C(O)=C3)OC2=C1	4826.8	Semi standard non polar	33892256
(-)-Catechin 3-O-gallate,3TBDMS,isomer #7	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=C(O[Si](C)(C)C(C)(C)C)C(O)=C3)OC2=C1	4889.3	Semi standard non polar	33892256
(-)-Catechin 3-O-gallate,3TBDMS,isomer #8	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=C(O)C(O[Si](C)(C)C(C)(C)C)=C3)OC2=C1	4806.3	Semi standard non polar	33892256
(-)-Catechin 3-O-gallate,3TBDMS,isomer #9	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=C(O)C(O[Si](C)(C)C(C)(C)C)=C3)OC2=C1	4862.9	Semi standard non polar	33892256
(-)-Catechin 3-O-gallate,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1=CC2=C(C[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=C(O)C(O)=C3)O2)C(O[Si](C)(C)C(C)(C)C)=C1	4823.9	Semi standard non polar	33892256
(-)-Catechin 3-O-gallate,4TBDMS,isomer #10	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=C(O[Si](C)(C)C(C)(C)C)C(O)=C3)OC2=C1	4952.7	Semi standard non polar	33892256
(-)-Catechin 3-O-gallate,4TBDMS,isomer #11	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=C(O[Si](C)(C)C(C)(C)C)C(O)=C3)OC2=C1	4906.6	Semi standard non polar	33892256
(-)-Catechin 3-O-gallate,4TBDMS,isomer #12	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=C(O)C(O[Si](C)(C)C(C)(C)C)=C3)OC2=C1	4932.4	Semi standard non polar	33892256
(-)-Catechin 3-O-gallate,4TBDMS,isomer #13	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=C(O)C(O[Si](C)(C)C(C)(C)C)=C3)OC2=C1	4883.8	Semi standard non polar	33892256
(-)-Catechin 3-O-gallate,4TBDMS,isomer #14	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[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C3)[C@H](C3=CC=C(O)C(O)=C3)OC2=C1	4852.4	Semi standard non polar	33892256
(-)-Catechin 3-O-gallate,4TBDMS,isomer #15	CC(C)(C)[Si](C)(C)OC1=CC=C([C@@H]2OC3=CC(O)=CC(O[Si](C)(C)C(C)(C)C)=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)C=C1O	4922.9	Semi standard non polar	33892256
(-)-Catechin 3-O-gallate,4TBDMS,isomer #16	CC(C)(C)[Si](C)(C)OC1=CC=C([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[Si](C)(C)C(C)(C)C)=C2)C=C1O	4877.3	Semi standard non polar	33892256
(-)-Catechin 3-O-gallate,4TBDMS,isomer #17	CC(C)(C)[Si](C)(C)OC1=CC=C([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[Si](C)(C)C(C)(C)C)=C2)C=C1O[Si](C)(C)C(C)(C)C	4845.5	Semi standard non polar	33892256
(-)-Catechin 3-O-gallate,4TBDMS,isomer #18	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[Si](C)(C)C(C)(C)C)=C(O)C(O[Si](C)(C)C(C)(C)C)=C2)=CC=C1O	4900.3	Semi standard non polar	33892256
(-)-Catechin 3-O-gallate,4TBDMS,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[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C2)=CC=C1O	4853.9	Semi standard non polar	33892256
(-)-Catechin 3-O-gallate,4TBDMS,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[Si](C)(C)C(C)(C)C)=C3)[C@H](C3=CC=C(O)C(O)=C3)O2)C(O[Si](C)(C)C(C)(C)C)=C1	4780.4	Semi standard non polar	33892256
(-)-Catechin 3-O-gallate,4TBDMS,isomer #20	CC(C)(C)[Si](C)(C)OC1=CC(O)=CC2=C1C[C@@H](OC(=O)C1=CC(O[Si](C)(C)C(C)(C)C)=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C1)[C@H](C1=CC=C(O)C(O)=C1)O2	4827.4	Semi standard non polar	33892256
(-)-Catechin 3-O-gallate,4TBDMS,isomer #21	CC(C)(C)[Si](C)(C)OC1=CC=C([C@@H]2OC3=CC(O)=CC(O)=C3C[C@H]2OC(=O)C2=CC(O[Si](C)(C)C(C)(C)C)=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C2)C=C1O	4882.6	Semi standard non polar	33892256
(-)-Catechin 3-O-gallate,4TBDMS,isomer #22	CC(C)(C)[Si](C)(C)OC1=CC=C([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)C=C1O[Si](C)(C)C(C)(C)C	4920.0	Semi standard non polar	33892256
(-)-Catechin 3-O-gallate,4TBDMS,isomer #23	CC(C)(C)[Si](C)(C)OC1=CC=C([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)C=C1O[Si](C)(C)C(C)(C)C	4877.6	Semi standard non polar	33892256
(-)-Catechin 3-O-gallate,4TBDMS,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[Si](C)(C)C(C)(C)C)=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C2)=CC=C1O	4864.6	Semi standard non polar	33892256
(-)-Catechin 3-O-gallate,4TBDMS,isomer #25	CC(C)(C)[Si](C)(C)OC1=CC=C([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)C=C1O[Si](C)(C)C(C)(C)C	4897.8	Semi standard non polar	33892256
(-)-Catechin 3-O-gallate,4TBDMS,isomer #3	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=C(O[Si](C)(C)C(C)(C)C)C(O)=C3)O2)C(O[Si](C)(C)C(C)(C)C)=C1	4875.7	Semi standard non polar	33892256
(-)-Catechin 3-O-gallate,4TBDMS,isomer #4	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=C(O)C(O[Si](C)(C)C(C)(C)C)=C3)O2)C(O[Si](C)(C)C(C)(C)C)=C1	4855.3	Semi standard non polar	33892256
(-)-Catechin 3-O-gallate,4TBDMS,isomer #5	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=C(O[Si](C)(C)C(C)(C)C)C(O)=C3)O2)C(O[Si](C)(C)C(C)(C)C)=C1	4964.4	Semi standard non polar	33892256
(-)-Catechin 3-O-gallate,4TBDMS,isomer #6	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=C(O)C(O[Si](C)(C)C(C)(C)C)=C3)O2)C(O[Si](C)(C)C(C)(C)C)=C1	4948.2	Semi standard non polar	33892256
(-)-Catechin 3-O-gallate,4TBDMS,isomer #7	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=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C3)O2)C(O[Si](C)(C)C(C)(C)C)=C1	4848.6	Semi standard non polar	33892256
(-)-Catechin 3-O-gallate,4TBDMS,isomer #8	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=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C3)OC2=C1	4869.1	Semi standard non polar	33892256
(-)-Catechin 3-O-gallate,4TBDMS,isomer #9	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=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C3)OC2=C1	4927.8	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 - (-)-Catechin 3-O-gallate GC-MS (Non-derivatized) - 70eV, Positive	splash10-0umi-0920000000-4fa3517d97c5d75608e3	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (-)-Catechin 3-O-gallate GC-MS (3 TMS) - 70eV, Positive	splash10-004l-1290134000-df9b324560a7532b2e9e	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (-)-Catechin 3-O-gallate GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (-)-Catechin 3-O-gallate GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (-)-Catechin 3-O-gallate GC-MS (TBDMS_3_20) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (-)-Catechin 3-O-gallate GC-MS (TBDMS_4_19) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (-)-Catechin 3-O-gallate GC-MS (TBDMS_4_24) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (-)-Catechin 3-O-gallate GC-MS ("(-)-Catechin 3-O-gallate,3TBDMS,#20" TMS) - 70eV, Positive	Not Available	2021-10-14	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Experimental LC-MS/MS	LC-MS/MS Spectrum - (-)-Catechin 3-O-gallate ESI-TOF 30V, Negative-QTOF	splash10-014r-0960000000-25a100df8f984afcaad7	2017-08-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - (-)-Catechin 3-O-gallate ESI-TOF , Negative-QTOF	splash10-000x-0000900060-4a06ca59e1125897d6ff	2017-08-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - (-)-Catechin 3-O-gallate ESI-TOF 20V, Negative-QTOF	splash10-00kr-0691100000-efd4723359f93df332b6	2017-08-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - (-)-Catechin 3-O-gallate ESI-TOF 10V, Negative-QTOF	splash10-0006-0010900000-d409ed603e168c2615bc	2017-08-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - (-)-Catechin 3-O-gallate ESI-TOF 40V, Negative-QTOF	splash10-00or-0920000000-1c97743a98715d6b2789	2017-08-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - (-)-Catechin 3-O-gallate ESI-TOF 30V, Negative-QTOF	splash10-014r-0960000000-25a100df8f984afcaad7	2017-09-12	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - (-)-Catechin 3-O-gallate ESI-TOF , Negative-QTOF	splash10-000x-0000900060-4a06ca59e1125897d6ff	2017-09-12	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - (-)-Catechin 3-O-gallate ESI-TOF 20V, Negative-QTOF	splash10-00kr-0691100000-efd4723359f93df332b6	2017-09-12	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - (-)-Catechin 3-O-gallate ESI-TOF 10V, Negative-QTOF	splash10-0006-0010900000-d409ed603e168c2615bc	2017-09-12	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - (-)-Catechin 3-O-gallate ESI-TOF 40V, Negative-QTOF	splash10-00or-0920000000-1c97743a98715d6b2789	2017-09-12	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - (-)-Catechin 3-O-gallate LC-ESI-TOF , negative-QTOF	splash10-014r-0960000000-25a100df8f984afcaad7	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - (-)-Catechin 3-O-gallate LC-ESI-TOF , negative-QTOF	splash10-00kr-0691100000-efd4723359f93df332b6	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - (-)-Catechin 3-O-gallate LC-ESI-TOF , negative-QTOF	splash10-0006-0010900000-d409ed603e168c2615bc	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - (-)-Catechin 3-O-gallate LC-ESI-TOF , negative-QTOF	splash10-00or-0920000000-1c97743a98715d6b2789	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - (-)-Catechin 3-O-gallate 30V, Positive-QTOF	splash10-014r-0960000000-eb6e4034d19856ebd97a	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - (-)-Catechin 3-O-gallate 35V, Negative-QTOF	splash10-014i-0900000000-e435428b44afb21a7eee	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - (-)-Catechin 3-O-gallate 10V, Positive-QTOF	splash10-0006-0010900000-d409ed603e168c2615bc	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - (-)-Catechin 3-O-gallate 40V, Positive-QTOF	splash10-00or-0920000000-99daf65e60cac349f48e	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - (-)-Catechin 3-O-gallate 20V, Positive-QTOF	splash10-00kr-0691100000-93481ca4cc2f9e6dfbf0	2021-09-20	HMDB team, MONA	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (-)-Catechin 3-O-gallate 10V, Positive-QTOF	splash10-000l-0920400000-e7005e91544f51f7efe1	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (-)-Catechin 3-O-gallate 20V, Positive-QTOF	splash10-0079-0910000000-a428a4e56e1884d5b86a	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (-)-Catechin 3-O-gallate 40V, Positive-QTOF	splash10-0079-2900000000-d86fe441a677946b2205	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (-)-Catechin 3-O-gallate 10V, Negative-QTOF	splash10-0006-0310900000-98e9c41598a749627127	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (-)-Catechin 3-O-gallate 20V, Negative-QTOF	splash10-0gdl-0913300000-af1ea1d6588fca8f1f9f	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (-)-Catechin 3-O-gallate 40V, Negative-QTOF	splash10-00or-0900000000-60192713dbf412058de2	2016-08-03	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Membrane

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

6419835

PDB ID

Not Available

ChEBI ID

76131

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

Neveu V, Perez-Jimenez J, Vos F, Crespy V, du Chaffaut L, Mennen L, Knox C, Eisner R, Cruz J, Wishart D, Scalbert A: Phenol-Explorer: an online comprehensive database on polyphenol contents in foods. Database (Oxford). 2010;2010:bap024. doi: 10.1093/database/bap024. Epub 2010 Jan 8. [PubMed:20428313 ]

Showing metabocard for (-)-Catechin 3-O-gallate (HMDB0029255)

MOL for HMDB0029255 ((-)-Catechin 3-O-gallate)

3D MOL for HMDB0029255 ((-)-Catechin 3-O-gallate)

3D SDF for HMDB0029255 ((-)-Catechin 3-O-gallate)

3D-SDF for HMDB0029255 ((-)-Catechin 3-O-gallate)

PDB for HMDB0029255 ((-)-Catechin 3-O-gallate)

3D PDB for HMDB0029255 ((-)-Catechin 3-O-gallate)

SMILES for HMDB0029255 ((-)-Catechin 3-O-gallate)

INCHI for HMDB0029255 ((-)-Catechin 3-O-gallate)

Structure for HMDB0029255 ((-)-Catechin 3-O-gallate)

3D Structure for HMDB0029255 ((-)-Catechin 3-O-gallate)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra