Jump To Section:

Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References enzymes (4) Show 4 proteins XML

Show more...Show more...Show more...

Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:38:15 UTC

Update Date

2022-03-07 02:52:38 UTC

HMDB ID

HMDB0030661

Secondary Accession Numbers

HMDB30661

Metabolite Identification

Common Name

3-Galloylcatechin

Description

3-Galloylcatechin, also known as catechin gallate, 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-Galloylcatechin is found, on average, in the highest concentration within a few different foods, such as carobs (Ceratonia siliqua), red tea, and herbal tea and in a lower concentration in german camomiles (Matricaria recutita), black tea, and custard apples (Annona reticulata). 3-Galloylcatechin has also been detected, but not quantified in, several different foods, such as prunus (cherry, plum), brussel sprouts (Brassica oleracea var. gemmifera), globe artichokes (Cynara scolymus), muskmelons (Cucumis melo), and other candy. This could make 3-galloylcatechin a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on 3-Galloylcatechin.

Structure

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

  Mrv0541 05061305252D          

 32 35  0  0  0  0            999 V2000
    4.2868   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  9  1  1  0  0  0  0
  9  3  2  0  0  0  0
 10  4  2  0  0  0  0
 10  5  1  0  0  0  0
 11  6  2  0  0  0  0
 11  7  1  0  0  0  0
 12  8  1  0  0  0  0
 13  2  1  0  0  0  0
 14  6  1  0  0  0  0
 14 12  2  0  0  0  0
 15  3  1  0  0  0  0
 15 13  2  0  0  0  0
 16  4  1  0  0  0  0
 17  5  2  0  0  0  0
 18  7  2  0  0  0  0
 18 12  1  0  0  0  0
 19  8  1  0  0  0  0
 20 16  2  0  0  0  0
 20 17  1  0  0  0  0
 21  9  1  0  0  0  0
 21 19  1  0  0  0  0
 22 10  1  0  0  0  0
 23 11  1  0  0  0  0
 24 13  1  0  0  0  0
 25 14  1  0  0  0  0
 26 15  1  0  0  0  0
 27 16  1  0  0  0  0
 28 17  1  0  0  0  0
 29 20  1  0  0  0  0
 30 22  2  0  0  0  0
 31 18  1  0  0  0  0
 31 21  1  0  0  0  0
 32 19  1  0  0  0  0
 32 22  1  0  0  0  0
M  END

HMDB0242249
     RDKit          3D
(+)-Catechin gallate
 50 53  0  0  0  0  0  0  0  0999 V2000
    1.6222   -1.3493   -1.6493 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7289   -0.5020   -0.7443 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6056   -0.3321    0.0454 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5989   -1.0148   -0.0894 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9372   -1.9366    1.0408 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1544   -2.6999    0.6234 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2658   -4.0549    0.7764 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2308   -4.7613    1.3295 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4261   -4.6811    0.3667 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4787   -3.9745   -0.1941 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6509   -4.5983   -0.6092 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3688   -2.6179   -0.3480 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1906   -1.9813    0.0678 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0123   -0.6128   -0.0579 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7531   -0.1362   -0.4957 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5848    1.2712   -0.0525 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9162    1.6332    1.2350 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7791    2.9236    1.6956 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3013    3.9190    0.8854 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1573    5.2417    1.3467 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9618    3.5853   -0.4080 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4784    4.5964   -1.2250 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1019    2.2844   -0.8665 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9599    0.2471   -0.5483 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0956    1.1851    0.4441 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2773    1.8739    0.5979 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4569    2.8349    1.5931 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3293    1.6288   -0.2392 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5288    2.3065   -0.1074 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1898    0.6886   -1.2320 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2401    0.4109   -2.1052 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0241    0.0125   -1.3800 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4277   -1.7108   -0.9703 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2053   -1.4214    1.9788 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1079   -2.6493    1.1633 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3126   -5.7556    1.4417 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5714   -5.7487    0.4622 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6628   -4.9197   -1.5723 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1791   -2.0335   -0.7843 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8442   -0.0837   -1.6231 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3027    0.8524    1.9073 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0458    3.1997    2.7213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7997    5.9171    0.6923 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1996    4.4766   -2.1809 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8370    2.0320   -1.8701 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2884    1.4126    1.1311 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6943    3.0430    2.2344 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7020    3.0028    0.5908 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1784   -0.2622   -2.8363 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9224   -0.7416   -2.1817 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  0
  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  0
 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

  Mrv0541 05061305252D          

 32 35  0  0  0  0            999 V2000
    4.2868   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  9  1  1  0  0  0  0
  9  3  2  0  0  0  0
 10  4  2  0  0  0  0
 10  5  1  0  0  0  0
 11  6  2  0  0  0  0
 11  7  1  0  0  0  0
 12  8  1  0  0  0  0
 13  2  1  0  0  0  0
 14  6  1  0  0  0  0
 14 12  2  0  0  0  0
 15  3  1  0  0  0  0
 15 13  2  0  0  0  0
 16  4  1  0  0  0  0
 17  5  2  0  0  0  0
 18  7  2  0  0  0  0
 18 12  1  0  0  0  0
 19  8  1  0  0  0  0
 20 16  2  0  0  0  0
 20 17  1  0  0  0  0
 21  9  1  0  0  0  0
 21 19  1  0  0  0  0
 22 10  1  0  0  0  0
 23 11  1  0  0  0  0
 24 13  1  0  0  0  0
 25 14  1  0  0  0  0
 26 15  1  0  0  0  0
 27 16  1  0  0  0  0
 28 17  1  0  0  0  0
 29 20  1  0  0  0  0
 30 22  2  0  0  0  0
 31 18  1  0  0  0  0
 31 21  1  0  0  0  0
 32 19  1  0  0  0  0
 32 22  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0030661

> <DATABASE_NAME>
hmdb

> <SMILES>
OC1=CC(O)=C2CC(OC(=O)C3=CC(O)=C(O)C(O)=C3)C(OC2=C1)C1=CC(O)=C(O)C=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

> <INCHI_KEY>
LSHVYAFMTMFKBA-UHFFFAOYSA-N

> <FORMULA>
C22H18O10

> <MOLECULAR_WEIGHT>
442.3723

> <EXACT_MASS>
442.089996796

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_AVERAGE_POLARIZABILITY>
42.708930022988625

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
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>
8.896944162628824

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.032279820119552

> <JCHEM_PKA_STRONGEST_BASIC>
-4.923554387089123

> <JCHEM_POLAR_SURFACE_AREA>
177.14

> <JCHEM_REFRACTIVITY>
109.76439999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.43e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
epicatechin gallate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0242249
     RDKit          3D
(+)-Catechin gallate
 50 53  0  0  0  0  0  0  0  0999 V2000
    1.6222   -1.3493   -1.6493 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7289   -0.5020   -0.7443 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6056   -0.3321    0.0454 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5989   -1.0148   -0.0894 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9372   -1.9366    1.0408 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1544   -2.6999    0.6234 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2658   -4.0549    0.7764 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2308   -4.7613    1.3295 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4261   -4.6811    0.3667 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4787   -3.9745   -0.1941 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6509   -4.5983   -0.6092 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3688   -2.6179   -0.3480 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1906   -1.9813    0.0678 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0123   -0.6128   -0.0579 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7531   -0.1362   -0.4957 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5848    1.2712   -0.0525 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9162    1.6332    1.2350 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7791    2.9236    1.6956 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3013    3.9190    0.8854 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1573    5.2417    1.3467 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9618    3.5853   -0.4080 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4784    4.5964   -1.2250 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1019    2.2844   -0.8665 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9599    0.2471   -0.5483 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0956    1.1851    0.4441 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2773    1.8739    0.5979 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4569    2.8349    1.5931 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3293    1.6288   -0.2392 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5288    2.3065   -0.1074 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1898    0.6886   -1.2320 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2401    0.4109   -2.1052 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0241    0.0125   -1.3800 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4277   -1.7108   -0.9703 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2053   -1.4214    1.9788 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1079   -2.6493    1.1633 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3126   -5.7556    1.4417 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5714   -5.7487    0.4622 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6628   -4.9197   -1.5723 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1791   -2.0335   -0.7843 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8442   -0.0837   -1.6231 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3027    0.8524    1.9073 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0458    3.1997    2.7213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7997    5.9171    0.6923 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1996    4.4766   -2.1809 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8370    2.0320   -1.8701 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2884    1.4126    1.1311 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6943    3.0430    2.2344 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7020    3.0028    0.5908 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1784   -0.2622   -2.8363 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9224   -0.7416   -2.1817 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  0
  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  0
 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                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0       8.002  -4.620   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       9.336  -5.390   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       9.336  -2.310   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       9.336   3.850   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      10.669   1.540   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       8.002  -3.080   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       9.336   2.310   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      10.669  -4.620   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      10.669  -3.080   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      10.669   4.620   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      12.003   2.310   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      12.003   3.850   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       8.002   1.540   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       0.000  -3.080   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0      12.003  -5.390   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0       2.667   1.540   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0      12.003  -2.310   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0      10.669   6.160   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0      13.337   1.540   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0      13.337   4.620   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0       6.668   2.310   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0       5.335  -3.080   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0       8.002   0.000   0.000  0.00  0.00           O+0
CONECT    1    2    9                                                       
CONECT    2    1   13                                                       
CONECT    3    9   15                                                       
CONECT    4   10   16                                                       
CONECT    5   10   17                                                       
CONECT    6   11   14                                                       
CONECT    7   11   18                                                       
CONECT    8   12   19                                                       
CONECT    9    1    3   21                                                  
CONECT   10    4    5   22                                                  
CONECT   11    6    7   23                                                  
CONECT   12    8   14   18                                                  
CONECT   13    2   15   24                                                  
CONECT   14    6   12   25                                                  
CONECT   15    3   13   26                                                  
CONECT   16    4   20   27                                                  
CONECT   17    5   20   28                                                  
CONECT   18    7   12   31                                                  
CONECT   19    8   21   32                                                  
CONECT   20   16   17   29                                                  
CONECT   21    9   19   31                                                  
CONECT   22   10   30   32                                                  
CONECT   23   11                                                            
CONECT   24   13                                                            
CONECT   25   14                                                            
CONECT   26   15                                                            
CONECT   27   16                                                            
CONECT   28   17                                                            
CONECT   29   20                                                            
CONECT   30   22                                                            
CONECT   31   18   21                                                       
CONECT   32   19   22                                                       
MASTER        0    0    0    0    0    0    0    0   32    0   70    0
END

COMPND    HMDB0242249
HETATM    1  O1  UNL     1       1.622  -1.349  -1.649  1.00  0.00           O  
HETATM    2  C1  UNL     1       1.729  -0.502  -0.744  1.00  0.00           C  
HETATM    3  O2  UNL     1       0.606  -0.332   0.045  1.00  0.00           O  
HETATM    4  C2  UNL     1      -0.599  -1.015  -0.089  1.00  0.00           C  
HETATM    5  C3  UNL     1      -0.937  -1.937   1.041  1.00  0.00           C  
HETATM    6  C4  UNL     1      -2.154  -2.700   0.623  1.00  0.00           C  
HETATM    7  C5  UNL     1      -2.266  -4.055   0.776  1.00  0.00           C  
HETATM    8  O3  UNL     1      -1.231  -4.761   1.330  1.00  0.00           O  
HETATM    9  C6  UNL     1      -3.426  -4.681   0.367  1.00  0.00           C  
HETATM   10  C7  UNL     1      -4.479  -3.974  -0.194  1.00  0.00           C  
HETATM   11  O4  UNL     1      -5.651  -4.598  -0.609  1.00  0.00           O  
HETATM   12  C8  UNL     1      -4.369  -2.618  -0.348  1.00  0.00           C  
HETATM   13  C9  UNL     1      -3.191  -1.981   0.068  1.00  0.00           C  
HETATM   14  O5  UNL     1      -3.012  -0.613  -0.058  1.00  0.00           O  
HETATM   15  C10 UNL     1      -1.753  -0.136  -0.496  1.00  0.00           C  
HETATM   16  C11 UNL     1      -1.585   1.271  -0.053  1.00  0.00           C  
HETATM   17  C12 UNL     1      -1.916   1.633   1.235  1.00  0.00           C  
HETATM   18  C13 UNL     1      -1.779   2.924   1.696  1.00  0.00           C  
HETATM   19  C14 UNL     1      -1.301   3.919   0.885  1.00  0.00           C  
HETATM   20  O6  UNL     1      -1.157   5.242   1.347  1.00  0.00           O  
HETATM   21  C15 UNL     1      -0.962   3.585  -0.408  1.00  0.00           C  
HETATM   22  O7  UNL     1      -0.478   4.596  -1.225  1.00  0.00           O  
HETATM   23  C16 UNL     1      -1.102   2.284  -0.866  1.00  0.00           C  
HETATM   24  C17 UNL     1       2.960   0.247  -0.548  1.00  0.00           C  
HETATM   25  C18 UNL     1       3.096   1.185   0.444  1.00  0.00           C  
HETATM   26  C19 UNL     1       4.277   1.874   0.598  1.00  0.00           C  
HETATM   27  O8  UNL     1       4.457   2.835   1.593  1.00  0.00           O  
HETATM   28  C20 UNL     1       5.329   1.629  -0.239  1.00  0.00           C  
HETATM   29  O9  UNL     1       6.529   2.307  -0.107  1.00  0.00           O  
HETATM   30  C21 UNL     1       5.190   0.689  -1.232  1.00  0.00           C  
HETATM   31  O10 UNL     1       6.240   0.411  -2.105  1.00  0.00           O  
HETATM   32  C22 UNL     1       4.024   0.012  -1.380  1.00  0.00           C  
HETATM   33  H1  UNL     1      -0.428  -1.711  -0.970  1.00  0.00           H  
HETATM   34  H2  UNL     1      -1.205  -1.421   1.979  1.00  0.00           H  
HETATM   35  H3  UNL     1      -0.108  -2.649   1.163  1.00  0.00           H  
HETATM   36  H4  UNL     1      -1.313  -5.756   1.442  1.00  0.00           H  
HETATM   37  H5  UNL     1      -3.571  -5.749   0.462  1.00  0.00           H  
HETATM   38  H6  UNL     1      -5.663  -4.920  -1.572  1.00  0.00           H  
HETATM   39  H7  UNL     1      -5.179  -2.033  -0.784  1.00  0.00           H  
HETATM   40  H8  UNL     1      -1.844  -0.084  -1.623  1.00  0.00           H  
HETATM   41  H9  UNL     1      -2.303   0.852   1.907  1.00  0.00           H  
HETATM   42  H10 UNL     1      -2.046   3.200   2.721  1.00  0.00           H  
HETATM   43  H11 UNL     1      -0.800   5.917   0.692  1.00  0.00           H  
HETATM   44  H12 UNL     1      -0.200   4.477  -2.181  1.00  0.00           H  
HETATM   45  H13 UNL     1      -0.837   2.032  -1.870  1.00  0.00           H  
HETATM   46  H14 UNL     1       2.288   1.413   1.131  1.00  0.00           H  
HETATM   47  H15 UNL     1       3.694   3.043   2.234  1.00  0.00           H  
HETATM   48  H16 UNL     1       6.702   3.003   0.591  1.00  0.00           H  
HETATM   49  H17 UNL     1       6.178  -0.262  -2.836  1.00  0.00           H  
HETATM   50  H18 UNL     1       3.922  -0.742  -2.182  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

HMDB0242249
     RDKit          3D
(+)-Catechin gallate
 50 53  0  0  0  0  0  0  0  0999 V2000
    1.6222   -1.3493   -1.6493 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7289   -0.5020   -0.7443 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6056   -0.3321    0.0454 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5989   -1.0148   -0.0894 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9372   -1.9366    1.0408 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1544   -2.6999    0.6234 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2658   -4.0549    0.7764 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2308   -4.7613    1.3295 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4261   -4.6811    0.3667 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4787   -3.9745   -0.1941 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6509   -4.5983   -0.6092 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3688   -2.6179   -0.3480 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1906   -1.9813    0.0678 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0123   -0.6128   -0.0579 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7531   -0.1362   -0.4957 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5848    1.2712   -0.0525 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9162    1.6332    1.2350 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7791    2.9236    1.6956 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3013    3.9190    0.8854 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1573    5.2417    1.3467 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9618    3.5853   -0.4080 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4784    4.5964   -1.2250 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1019    2.2844   -0.8665 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9599    0.2471   -0.5483 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0956    1.1851    0.4441 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2773    1.8739    0.5979 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4569    2.8349    1.5931 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3293    1.6288   -0.2392 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5288    2.3065   -0.1074 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1898    0.6886   -1.2320 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2401    0.4109   -2.1052 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0241    0.0125   -1.3800 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4277   -1.7108   -0.9703 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2053   -1.4214    1.9788 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1079   -2.6493    1.1633 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3126   -5.7556    1.4417 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5714   -5.7487    0.4622 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6628   -4.9197   -1.5723 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1791   -2.0335   -0.7843 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8442   -0.0837   -1.6231 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3027    0.8524    1.9073 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0458    3.1997    2.7213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7997    5.9171    0.6923 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1996    4.4766   -2.1809 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8370    2.0320   -1.8701 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2884    1.4126    1.1311 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6943    3.0430    2.2344 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7020    3.0028    0.5908 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1784   -0.2622   -2.8363 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9224   -0.7416   -2.1817 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  0
  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  0
 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-gallate	HMDB
Epicatechin-3-gallate	HMDB
Epicatechin-3-galloyl ester	HMDB
Catechin gallate	HMDB
Epicatechin gallate, (2R-cis)-isomer	HMDB
Epicatechin gallate	HMDB
Epicatechin-3-O-gallate	HMDB
2-(3,4-Dihydroxyphenyl)-5,7-dihydroxy-3,4-dihydro-2H-1-benzopyran-3-yl 3,4,5-trihydroxybenzoic acid	HMDB
Catechin 3-gallic acid	HMDB

Chemical Formula

C₂₂H₁₈O₁₀

Average Molecular Weight

442.3723

Monoisotopic Molecular Weight

442.089996796

IUPAC Name

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

Traditional Name

epicatechin gallate

CAS Registry Number

25615-05-8

SMILES

OC1=CC(O)=C2CC(OC(=O)C3=CC(O)=C(O)C(O)=C3)C(OC2=C1)C1=CC(O)=C(O)C=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

InChI Key

LSHVYAFMTMFKBA-UHFFFAOYSA-N

Chemical Taxonomy

Description

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

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Flavonoids

Sub Class

Flavans

Direct Parent

Catechin gallates

Alternative Parents

Substituents

Catechin gallate
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
Benzenetriol
Benzoic acid or derivatives
Pyrogallol derivative
Catechol
Benzoyl
Phenol
Alkyl aryl ether
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Benzenoid
Monocyclic benzene moiety
Carboxylic acid ester
Carboxylic acid derivative
Monocarboxylic acid or derivatives
Ether
Oxacycle
Organoheterocyclic compound
Polyol
Organooxygen compound
Organic oxygen compound
Hydrocarbon derivative
Organic oxide
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Membrane (HMDB: HMDB0030661)
Cell membrane (HMDB: HMDB0030661)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0030661)

Source

Exogenous

Exogenous (HMDB: HMDB0030661)

Food

Food (HMDB: HMDB0030661)

Nut

Almond (FooDB: FOOD00148)
Brazil nut (FooDB: FOOD00024)
Cashew nut (FooDB: FOOD00011)
Hazelnut (FooDB: FOOD00376)
Peanut (FooDB: FOOD00016)
Pecan nut (FooDB: FOOD00044)
Pine nut (FooDB: FOOD00138)
Pistachio (FooDB: FOOD00140)
European chestnut (FooDB: FOOD00363)
Macadamia nut (FooDB: FOOD00525)
Colorado pinyon (FooDB: FOOD00433)
Common walnut (FooDB: FOOD00094)
Common hazelnut (FooDB: FOOD00062)
Macadamia nut (M. tetraphylla) (FooDB: FOOD00225)

Fruit

Pome

Apple (FooDB: FOOD00105)
Pear (FooDB: FOOD00152)
Quince (FooDB: FOOD00069)
Medlar (FooDB: FOOD00114)

Drupe

Apricot (FooDB: FOOD00144)
Prunus (Cherry, Plum) (FooDB: FOOD00143)
Nectarine (FooDB: FOOD00229)
Peach (FooDB: FOOD00149)
European plum (FooDB: FOOD00147)
Sweet cherry (FooDB: FOOD00145)

Tropical fruit

Berry

Rubus (Blackberry, Raspberry) (FooDB: FOOD00160)
Vaccinium (Blueberry, Cranberry, Huckleberry) (FooDB: FOOD00188)
Blackcurrant (FooDB: FOOD00155)
Redcurrant (FooDB: FOOD00156)
Gooseberry (FooDB: FOOD00157)
Grape (FooDB: FOOD00369)
Strawberry (FooDB: FOOD00083)
American cranberry (FooDB: FOOD00192)
Common grape (FooDB: FOOD00204)
Muscadine grape (FooDB: FOOD00203)

Other fruit

Date (FooDB: FOOD00135)
Fig (FooDB: FOOD00081)

Citrus

Grapefruit (FooDB: FOOD00256)
Sweet orange (FooDB: FOOD00057)

Vegetable

Shoot vegetable

Globe artichoke (FooDB: FOOD00071)

Carrot (FooDB: FOOD00245)
Chicory (FooDB: FOOD00049)
Radish (FooDB: FOOD00153)

Mushroom

Common mushroom (FooDB: FOOD00547)

Onion-family vegetable

Allium (FooDB: FOOD00005)
Wild leek (FooDB: FOOD00396)

Tuber

Potato (FooDB: FOOD00175)

Stalk vegetable

Garden rhubarb (FooDB: FOOD00154)

Other vegetable

Carob (FooDB: FOOD00321)

Cereal and cereal product

Leavened bread

Wheat bread (FooDB: FOOD00808)

Cereal

Cereal product

Pasta (FooDB: FOOD00273)

Pulse

Bean

Common bean (FooDB: FOOD00134)
Broad bean (FooDB: FOOD00197)

Lentil

Lentils (FooDB: FOOD00098)

Pea

Chickpea (FooDB: FOOD00047)
Common pea (FooDB: FOOD00141)

Beverage

Fermented beverage

Beer (FooDB: FOOD00268)
Grape wine (FooDB: FOOD00612)

Other beverage

Fruit-flavor drink (FooDB: FOOD00821)

Herb and spice

Spice

Wild celery (FooDB: FOOD00015)

Herb

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

Coffee and coffee product

Coffee

Gourd

Cocoa and cocoa product

Cocoa product

Hot chocolate (FooDB: FOOD00688)

Confectionery

Candy

Other candy (FooDB: FOOD00679)

Tea

Endogenous

Endogenous (HMDB: HMDB0030661)

Plant

Plant (HMDB: HMDB0030661)

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	42.71 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]+	201.238	31661259
DarkChem	[M-H]-	195.079	31661259
DeepCCS	[M+H]+	199.421	30932474
DeepCCS	[M-H]-	197.026	30932474
DeepCCS	[M-2H]-	229.909	30932474
DeepCCS	[M+Na]+	205.465	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]-	198.5	32859911
AllCCS	[M+Na-2H]-	198.2	32859911
AllCCS	[M+HCOO]-	198.1	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
3-Galloylcatechin	OC1=CC(O)=C2CC(OC(=O)C3=CC(O)=C(O)C(O)=C3)C(OC2=C1)C1=CC(O)=C(O)C=C1	6054.2	Standard polar	33892256
3-Galloylcatechin	OC1=CC(O)=C2CC(OC(=O)C3=CC(O)=C(O)C(O)=C3)C(OC2=C1)C1=CC(O)=C(O)C=C1	4393.6	Standard non polar	33892256
3-Galloylcatechin	OC1=CC(O)=C2CC(OC(=O)C3=CC(O)=C(O)C(O)=C3)C(OC2=C1)C1=CC(O)=C(O)C=C1	4639.1	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
3-Galloylcatechin,1TMS,isomer #1	C[Si](C)(C)OC1=CC(O)=C2CC(OC(=O)C3=CC(O)=C(O)C(O)=C3)C(C3=CC=C(O)C(O)=C3)OC2=C1	4429.8	Semi standard non polar	33892256
3-Galloylcatechin,1TMS,isomer #2	C[Si](C)(C)OC1=CC(O)=CC2=C1CC(OC(=O)C1=CC(O)=C(O)C(O)=C1)C(C1=CC=C(O)C(O)=C1)O2	4395.5	Semi standard non polar	33892256
3-Galloylcatechin,1TMS,isomer #3	C[Si](C)(C)OC1=CC(C(=O)OC2CC3=C(O)C=C(O)C=C3OC2C2=CC=C(O)C(O)=C2)=CC(O)=C1O	4414.1	Semi standard non polar	33892256
3-Galloylcatechin,1TMS,isomer #4	C[Si](C)(C)OC1=C(O)C=C(C(=O)OC2CC3=C(O)C=C(O)C=C3OC2C2=CC=C(O)C(O)=C2)C=C1O	4426.9	Semi standard non polar	33892256
3-Galloylcatechin,1TMS,isomer #5	C[Si](C)(C)OC1=CC(C2OC3=CC(O)=CC(O)=C3CC2OC(=O)C2=CC(O)=C(O)C(O)=C2)=CC=C1O	4441.8	Semi standard non polar	33892256
3-Galloylcatechin,1TMS,isomer #6	C[Si](C)(C)OC1=CC=C(C2OC3=CC(O)=CC(O)=C3CC2OC(=O)C2=CC(O)=C(O)C(O)=C2)C=C1O	4440.7	Semi standard non polar	33892256
3-Galloylcatechin,2TMS,isomer #1	C[Si](C)(C)OC1=CC2=C(CC(OC(=O)C3=CC(O)=C(O)C(O)=C3)C(C3=CC=C(O)C(O)=C3)O2)C(O[Si](C)(C)C)=C1	4257.3	Semi standard non polar	33892256
3-Galloylcatechin,2TMS,isomer #10	C[Si](C)(C)OC1=CC=C(C2OC3=CC(O)=CC(O)=C3CC2OC(=O)C2=CC(O)=C(O)C(O[Si](C)(C)C)=C2)C=C1O	4376.2	Semi standard non polar	33892256
3-Galloylcatechin,2TMS,isomer #11	C[Si](C)(C)OC1=CC(C2OC3=CC(O)=CC(O)=C3CC2OC(=O)C2=CC(O)=C(O)C(O[Si](C)(C)C)=C2)=CC=C1O	4361.4	Semi standard non polar	33892256
3-Galloylcatechin,2TMS,isomer #12	C[Si](C)(C)OC1=CC(C(=O)OC2CC3=C(O)C=C(O)C=C3OC2C2=CC=C(O)C(O)=C2)=CC(O[Si](C)(C)C)=C1O	4319.3	Semi standard non polar	33892256
3-Galloylcatechin,2TMS,isomer #13	C[Si](C)(C)OC1=CC(C(=O)OC2CC3=C(O)C=C(O)C=C3OC2C2=CC=C(O)C(O)=C2)=CC(O)=C1O[Si](C)(C)C	4290.1	Semi standard non polar	33892256
3-Galloylcatechin,2TMS,isomer #14	C[Si](C)(C)OC1=CC=C(C2OC3=CC(O)=CC(O)=C3CC2OC(=O)C2=CC(O)=C(O[Si](C)(C)C)C(O)=C2)C=C1O	4405.9	Semi standard non polar	33892256
3-Galloylcatechin,2TMS,isomer #15	C[Si](C)(C)OC1=CC(C2OC3=CC(O)=CC(O)=C3CC2OC(=O)C2=CC(O)=C(O[Si](C)(C)C)C(O)=C2)=CC=C1O	4393.8	Semi standard non polar	33892256
3-Galloylcatechin,2TMS,isomer #16	C[Si](C)(C)OC1=CC=C(C2OC3=CC(O)=CC(O)=C3CC2OC(=O)C2=CC(O)=C(O)C(O)=C2)C=C1O[Si](C)(C)C	4303.9	Semi standard non polar	33892256
3-Galloylcatechin,2TMS,isomer #2	C[Si](C)(C)OC1=CC(O)=C2CC(OC(=O)C3=CC(O)=C(O)C(O)=C3)C(C3=CC=C(O[Si](C)(C)C)C(O)=C3)OC2=C1	4334.0	Semi standard non polar	33892256
3-Galloylcatechin,2TMS,isomer #3	C[Si](C)(C)OC1=CC(O)=C2CC(OC(=O)C3=CC(O)=C(O)C(O)=C3)C(C3=CC=C(O)C(O[Si](C)(C)C)=C3)OC2=C1	4316.5	Semi standard non polar	33892256
3-Galloylcatechin,2TMS,isomer #4	C[Si](C)(C)OC1=CC(O)=C2CC(OC(=O)C3=CC(O)=C(O)C(O[Si](C)(C)C)=C3)C(C3=CC=C(O)C(O)=C3)OC2=C1	4300.0	Semi standard non polar	33892256
3-Galloylcatechin,2TMS,isomer #5	C[Si](C)(C)OC1=CC(O)=C2CC(OC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(O)=C3)C(C3=CC=C(O)C(O)=C3)OC2=C1	4310.6	Semi standard non polar	33892256
3-Galloylcatechin,2TMS,isomer #6	C[Si](C)(C)OC1=CC(C(=O)OC2CC3=C(C=C(O)C=C3O[Si](C)(C)C)OC2C2=CC=C(O)C(O)=C2)=CC(O)=C1O	4272.6	Semi standard non polar	33892256
3-Galloylcatechin,2TMS,isomer #7	C[Si](C)(C)OC1=CC(O)=CC2=C1CC(OC(=O)C1=CC(O)=C(O[Si](C)(C)C)C(O)=C1)C(C1=CC=C(O)C(O)=C1)O2	4283.9	Semi standard non polar	33892256
3-Galloylcatechin,2TMS,isomer #8	C[Si](C)(C)OC1=CC=C(C2OC3=CC(O)=CC(O[Si](C)(C)C)=C3CC2OC(=O)C2=CC(O)=C(O)C(O)=C2)C=C1O	4302.7	Semi standard non polar	33892256
3-Galloylcatechin,2TMS,isomer #9	C[Si](C)(C)OC1=CC(C2OC3=CC(O)=CC(O[Si](C)(C)C)=C3CC2OC(=O)C2=CC(O)=C(O)C(O)=C2)=CC=C1O	4291.2	Semi standard non polar	33892256
3-Galloylcatechin,3TMS,isomer #1	C[Si](C)(C)OC1=CC2=C(CC(OC(=O)C3=CC(O)=C(O)C(O[Si](C)(C)C)=C3)C(C3=CC=C(O)C(O)=C3)O2)C(O[Si](C)(C)C)=C1	4125.8	Semi standard non polar	33892256
3-Galloylcatechin,3TMS,isomer #10	C[Si](C)(C)OC1=CC(O)=C2CC(OC(=O)C3=CC(O[Si](C)(C)C)=C(O)C(O[Si](C)(C)C)=C3)C(C3=CC=C(O)C(O)=C3)OC2=C1	4196.2	Semi standard non polar	33892256
3-Galloylcatechin,3TMS,isomer #11	C[Si](C)(C)OC1=CC(O)=C2CC(OC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)C(C3=CC=C(O)C(O)=C3)OC2=C1	4151.2	Semi standard non polar	33892256
3-Galloylcatechin,3TMS,isomer #12	C[Si](C)(C)OC1=CC=C(C2OC3=CC(O)=CC(O[Si](C)(C)C)=C3CC2OC(=O)C2=CC(O)=C(O)C(O[Si](C)(C)C)=C2)C=C1O	4141.8	Semi standard non polar	33892256
3-Galloylcatechin,3TMS,isomer #13	C[Si](C)(C)OC1=CC(C2OC3=CC(O)=CC(O[Si](C)(C)C)=C3CC2OC(=O)C2=CC(O)=C(O)C(O[Si](C)(C)C)=C2)=CC=C1O	4127.1	Semi standard non polar	33892256
3-Galloylcatechin,3TMS,isomer #14	C[Si](C)(C)OC1=CC(C(=O)OC2CC3=C(C=C(O)C=C3O[Si](C)(C)C)OC2C2=CC=C(O)C(O)=C2)=CC(O[Si](C)(C)C)=C1O	4179.4	Semi standard non polar	33892256
3-Galloylcatechin,3TMS,isomer #15	C[Si](C)(C)OC1=CC(O)=CC2=C1CC(OC(=O)C1=CC(O)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C1)C(C1=CC=C(O)C(O)=C1)O2	4142.2	Semi standard non polar	33892256
3-Galloylcatechin,3TMS,isomer #16	C[Si](C)(C)OC1=CC=C(C2OC3=CC(O)=CC(O[Si](C)(C)C)=C3CC2OC(=O)C2=CC(O)=C(O[Si](C)(C)C)C(O)=C2)C=C1O	4110.1	Semi standard non polar	33892256
3-Galloylcatechin,3TMS,isomer #17	C[Si](C)(C)OC1=CC(C2OC3=CC(O)=CC(O[Si](C)(C)C)=C3CC2OC(=O)C2=CC(O)=C(O[Si](C)(C)C)C(O)=C2)=CC=C1O	4089.0	Semi standard non polar	33892256
3-Galloylcatechin,3TMS,isomer #18	C[Si](C)(C)OC1=CC=C(C2OC3=CC(O)=CC(O[Si](C)(C)C)=C3CC2OC(=O)C2=CC(O)=C(O)C(O)=C2)C=C1O[Si](C)(C)C	4183.4	Semi standard non polar	33892256
3-Galloylcatechin,3TMS,isomer #19	C[Si](C)(C)OC1=CC=C(C2OC3=CC(O)=CC(O)=C3CC2OC(=O)C2=CC(O[Si](C)(C)C)=C(O)C(O[Si](C)(C)C)=C2)C=C1O	4262.9	Semi standard non polar	33892256
3-Galloylcatechin,3TMS,isomer #2	C[Si](C)(C)OC1=CC2=C(CC(OC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(O)=C3)C(C3=CC=C(O)C(O)=C3)O2)C(O[Si](C)(C)C)=C1	4081.7	Semi standard non polar	33892256
3-Galloylcatechin,3TMS,isomer #20	C[Si](C)(C)OC1=CC=C(C2OC3=CC(O)=CC(O)=C3CC2OC(=O)C2=CC(O)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)C=C1O	4214.2	Semi standard non polar	33892256
3-Galloylcatechin,3TMS,isomer #21	C[Si](C)(C)OC1=CC=C(C2OC3=CC(O)=CC(O)=C3CC2OC(=O)C2=CC(O)=C(O)C(O[Si](C)(C)C)=C2)C=C1O[Si](C)(C)C	4234.5	Semi standard non polar	33892256
3-Galloylcatechin,3TMS,isomer #22	C[Si](C)(C)OC1=CC(C2OC3=CC(O)=CC(O)=C3CC2OC(=O)C2=CC(O[Si](C)(C)C)=C(O)C(O[Si](C)(C)C)=C2)=CC=C1O	4235.7	Semi standard non polar	33892256
3-Galloylcatechin,3TMS,isomer #23	C[Si](C)(C)OC1=CC(C2OC3=CC(O)=CC(O)=C3CC2OC(=O)C2=CC(O)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)=CC=C1O	4191.8	Semi standard non polar	33892256
3-Galloylcatechin,3TMS,isomer #24	C[Si](C)(C)OC1=CC(C(=O)OC2CC3=C(O)C=C(O)C=C3OC2C2=CC=C(O)C(O)=C2)=CC(O[Si](C)(C)C)=C1O[Si](C)(C)C	4188.4	Semi standard non polar	33892256
3-Galloylcatechin,3TMS,isomer #25	C[Si](C)(C)OC1=CC=C(C2OC3=CC(O)=CC(O)=C3CC2OC(=O)C2=CC(O)=C(O[Si](C)(C)C)C(O)=C2)C=C1O[Si](C)(C)C	4216.9	Semi standard non polar	33892256
3-Galloylcatechin,3TMS,isomer #3	C[Si](C)(C)OC1=CC2=C(CC(OC(=O)C3=CC(O)=C(O)C(O)=C3)C(C3=CC=C(O[Si](C)(C)C)C(O)=C3)O2)C(O[Si](C)(C)C)=C1	4124.7	Semi standard non polar	33892256
3-Galloylcatechin,3TMS,isomer #4	C[Si](C)(C)OC1=CC2=C(CC(OC(=O)C3=CC(O)=C(O)C(O)=C3)C(C3=CC=C(O)C(O[Si](C)(C)C)=C3)O2)C(O[Si](C)(C)C)=C1	4110.8	Semi standard non polar	33892256
3-Galloylcatechin,3TMS,isomer #5	C[Si](C)(C)OC1=CC(O)=C2CC(OC(=O)C3=CC(O)=C(O)C(O)=C3)C(C3=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)OC2=C1	4204.4	Semi standard non polar	33892256
3-Galloylcatechin,3TMS,isomer #6	C[Si](C)(C)OC1=CC(O)=C2CC(OC(=O)C3=CC(O)=C(O)C(O[Si](C)(C)C)=C3)C(C3=CC=C(O[Si](C)(C)C)C(O)=C3)OC2=C1	4129.8	Semi standard non polar	33892256
3-Galloylcatechin,3TMS,isomer #7	C[Si](C)(C)OC1=CC(O)=C2CC(OC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(O)=C3)C(C3=CC=C(O[Si](C)(C)C)C(O)=C3)OC2=C1	4138.7	Semi standard non polar	33892256
3-Galloylcatechin,3TMS,isomer #8	C[Si](C)(C)OC1=CC(O)=C2CC(OC(=O)C3=CC(O)=C(O)C(O[Si](C)(C)C)=C3)C(C3=CC=C(O)C(O[Si](C)(C)C)=C3)OC2=C1	4108.4	Semi standard non polar	33892256
3-Galloylcatechin,3TMS,isomer #9	C[Si](C)(C)OC1=CC(O)=C2CC(OC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(O)=C3)C(C3=CC=C(O)C(O[Si](C)(C)C)=C3)OC2=C1	4122.7	Semi standard non polar	33892256
3-Galloylcatechin,4TMS,isomer #1	C[Si](C)(C)OC1=CC2=C(CC(OC(=O)C3=CC(O[Si](C)(C)C)=C(O)C(O[Si](C)(C)C)=C3)C(C3=CC=C(O)C(O)=C3)O2)C(O[Si](C)(C)C)=C1	3980.2	Semi standard non polar	33892256
3-Galloylcatechin,4TMS,isomer #10	C[Si](C)(C)OC1=CC(O)=C2CC(OC(=O)C3=CC(O[Si](C)(C)C)=C(O)C(O[Si](C)(C)C)=C3)C(C3=CC=C(O[Si](C)(C)C)C(O)=C3)OC2=C1	4015.5	Semi standard non polar	33892256
3-Galloylcatechin,4TMS,isomer #11	C[Si](C)(C)OC1=CC(O)=C2CC(OC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)C(C3=CC=C(O[Si](C)(C)C)C(O)=C3)OC2=C1	4005.6	Semi standard non polar	33892256
3-Galloylcatechin,4TMS,isomer #12	C[Si](C)(C)OC1=CC(O)=C2CC(OC(=O)C3=CC(O[Si](C)(C)C)=C(O)C(O[Si](C)(C)C)=C3)C(C3=CC=C(O)C(O[Si](C)(C)C)=C3)OC2=C1	3992.8	Semi standard non polar	33892256
3-Galloylcatechin,4TMS,isomer #13	C[Si](C)(C)OC1=CC(O)=C2CC(OC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)C(C3=CC=C(O)C(O[Si](C)(C)C)=C3)OC2=C1	3982.5	Semi standard non polar	33892256
3-Galloylcatechin,4TMS,isomer #14	C[Si](C)(C)OC1=CC(O)=C2CC(OC(=O)C3=CC(O[Si](C)(C)C)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)C(C3=CC=C(O)C(O)=C3)OC2=C1	4077.6	Semi standard non polar	33892256
3-Galloylcatechin,4TMS,isomer #15	C[Si](C)(C)OC1=CC=C(C2OC3=CC(O)=CC(O[Si](C)(C)C)=C3CC2OC(=O)C2=CC(O[Si](C)(C)C)=C(O)C(O[Si](C)(C)C)=C2)C=C1O	3994.9	Semi standard non polar	33892256
3-Galloylcatechin,4TMS,isomer #16	C[Si](C)(C)OC1=CC=C(C2OC3=CC(O)=CC(O[Si](C)(C)C)=C3CC2OC(=O)C2=CC(O)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)C=C1O	3978.7	Semi standard non polar	33892256
3-Galloylcatechin,4TMS,isomer #17	C[Si](C)(C)OC1=CC=C(C2OC3=CC(O)=CC(O[Si](C)(C)C)=C3CC2OC(=O)C2=CC(O)=C(O)C(O[Si](C)(C)C)=C2)C=C1O[Si](C)(C)C	4029.7	Semi standard non polar	33892256
3-Galloylcatechin,4TMS,isomer #18	C[Si](C)(C)OC1=CC(C2OC3=CC(O)=CC(O[Si](C)(C)C)=C3CC2OC(=O)C2=CC(O[Si](C)(C)C)=C(O)C(O[Si](C)(C)C)=C2)=CC=C1O	3976.6	Semi standard non polar	33892256
3-Galloylcatechin,4TMS,isomer #19	C[Si](C)(C)OC1=CC(C2OC3=CC(O)=CC(O[Si](C)(C)C)=C3CC2OC(=O)C2=CC(O)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)=CC=C1O	3955.2	Semi standard non polar	33892256
3-Galloylcatechin,4TMS,isomer #2	C[Si](C)(C)OC1=CC2=C(CC(OC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)C(C3=CC=C(O)C(O)=C3)O2)C(O[Si](C)(C)C)=C1	3950.2	Semi standard non polar	33892256
3-Galloylcatechin,4TMS,isomer #20	C[Si](C)(C)OC1=CC(O)=CC2=C1CC(OC(=O)C1=CC(O[Si](C)(C)C)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C1)C(C1=CC=C(O)C(O)=C1)O2	4071.0	Semi standard non polar	33892256
3-Galloylcatechin,4TMS,isomer #21	C[Si](C)(C)OC1=CC=C(C2OC3=CC(O)=CC(O[Si](C)(C)C)=C3CC2OC(=O)C2=CC(O)=C(O[Si](C)(C)C)C(O)=C2)C=C1O[Si](C)(C)C	3989.9	Semi standard non polar	33892256
3-Galloylcatechin,4TMS,isomer #22	C[Si](C)(C)OC1=CC=C(C2OC3=CC(O)=CC(O)=C3CC2OC(=O)C2=CC(O[Si](C)(C)C)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)C=C1O	4098.1	Semi standard non polar	33892256
3-Galloylcatechin,4TMS,isomer #23	C[Si](C)(C)OC1=CC=C(C2OC3=CC(O)=CC(O)=C3CC2OC(=O)C2=CC(O[Si](C)(C)C)=C(O)C(O[Si](C)(C)C)=C2)C=C1O[Si](C)(C)C	4114.5	Semi standard non polar	33892256
3-Galloylcatechin,4TMS,isomer #24	C[Si](C)(C)OC1=CC=C(C2OC3=CC(O)=CC(O)=C3CC2OC(=O)C2=CC(O)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)C=C1O[Si](C)(C)C	4085.1	Semi standard non polar	33892256
3-Galloylcatechin,4TMS,isomer #25	C[Si](C)(C)OC1=CC(C2OC3=CC(O)=CC(O)=C3CC2OC(=O)C2=CC(O[Si](C)(C)C)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)=CC=C1O	4073.6	Semi standard non polar	33892256
3-Galloylcatechin,4TMS,isomer #3	C[Si](C)(C)OC1=CC2=C(CC(OC(=O)C3=CC(O)=C(O)C(O[Si](C)(C)C)=C3)C(C3=CC=C(O[Si](C)(C)C)C(O)=C3)O2)C(O[Si](C)(C)C)=C1	3930.0	Semi standard non polar	33892256
3-Galloylcatechin,4TMS,isomer #4	C[Si](C)(C)OC1=CC2=C(CC(OC(=O)C3=CC(O)=C(O)C(O[Si](C)(C)C)=C3)C(C3=CC=C(O)C(O[Si](C)(C)C)=C3)O2)C(O[Si](C)(C)C)=C1	3918.4	Semi standard non polar	33892256
3-Galloylcatechin,4TMS,isomer #5	C[Si](C)(C)OC1=CC2=C(CC(OC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(O)=C3)C(C3=CC=C(O[Si](C)(C)C)C(O)=C3)O2)C(O[Si](C)(C)C)=C1	4029.7	Semi standard non polar	33892256
3-Galloylcatechin,4TMS,isomer #6	C[Si](C)(C)OC1=CC2=C(CC(OC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(O)=C3)C(C3=CC=C(O)C(O[Si](C)(C)C)=C3)O2)C(O[Si](C)(C)C)=C1	4004.9	Semi standard non polar	33892256
3-Galloylcatechin,4TMS,isomer #7	C[Si](C)(C)OC1=CC2=C(CC(OC(=O)C3=CC(O)=C(O)C(O)=C3)C(C3=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)O2)C(O[Si](C)(C)C)=C1	4029.6	Semi standard non polar	33892256
3-Galloylcatechin,4TMS,isomer #8	C[Si](C)(C)OC1=CC(O)=C2CC(OC(=O)C3=CC(O)=C(O)C(O[Si](C)(C)C)=C3)C(C3=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)OC2=C1	4011.0	Semi standard non polar	33892256
3-Galloylcatechin,4TMS,isomer #9	C[Si](C)(C)OC1=CC(O)=C2CC(OC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(O)=C3)C(C3=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)OC2=C1	4026.1	Semi standard non polar	33892256
3-Galloylcatechin,5TMS,isomer #1	C[Si](C)(C)OC1=CC2=C(CC(OC(=O)C3=CC(O[Si](C)(C)C)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)C(C3=CC=C(O)C(O)=C3)O2)C(O[Si](C)(C)C)=C1	3915.0	Semi standard non polar	33892256
3-Galloylcatechin,5TMS,isomer #10	C[Si](C)(C)OC1=CC(O)=C2CC(OC(=O)C3=CC(O[Si](C)(C)C)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)C(C3=CC=C(O[Si](C)(C)C)C(O)=C3)OC2=C1	3968.5	Semi standard non polar	33892256
3-Galloylcatechin,5TMS,isomer #11	C[Si](C)(C)OC1=CC(O)=C2CC(OC(=O)C3=CC(O[Si](C)(C)C)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)C(C3=CC=C(O)C(O[Si](C)(C)C)=C3)OC2=C1	3948.0	Semi standard non polar	33892256
3-Galloylcatechin,5TMS,isomer #12	C[Si](C)(C)OC1=CC=C(C2OC3=CC(O)=CC(O[Si](C)(C)C)=C3CC2OC(=O)C2=CC(O[Si](C)(C)C)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)C=C1O	3943.1	Semi standard non polar	33892256
3-Galloylcatechin,5TMS,isomer #13	C[Si](C)(C)OC1=CC=C(C2OC3=CC(O)=CC(O[Si](C)(C)C)=C3CC2OC(=O)C2=CC(O[Si](C)(C)C)=C(O)C(O[Si](C)(C)C)=C2)C=C1O[Si](C)(C)C	3945.7	Semi standard non polar	33892256
3-Galloylcatechin,5TMS,isomer #14	C[Si](C)(C)OC1=CC=C(C2OC3=CC(O)=CC(O[Si](C)(C)C)=C3CC2OC(=O)C2=CC(O)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)C=C1O[Si](C)(C)C	3933.6	Semi standard non polar	33892256
3-Galloylcatechin,5TMS,isomer #15	C[Si](C)(C)OC1=CC(C2OC3=CC(O)=CC(O[Si](C)(C)C)=C3CC2OC(=O)C2=CC(O[Si](C)(C)C)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)=CC=C1O	3920.7	Semi standard non polar	33892256
3-Galloylcatechin,5TMS,isomer #16	C[Si](C)(C)OC1=CC=C(C2OC3=CC(O)=CC(O)=C3CC2OC(=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	4028.3	Semi standard non polar	33892256
3-Galloylcatechin,5TMS,isomer #2	C[Si](C)(C)OC1=CC2=C(CC(OC(=O)C3=CC(O[Si](C)(C)C)=C(O)C(O[Si](C)(C)C)=C3)C(C3=CC=C(O[Si](C)(C)C)C(O)=C3)O2)C(O[Si](C)(C)C)=C1	3952.2	Semi standard non polar	33892256
3-Galloylcatechin,5TMS,isomer #3	C[Si](C)(C)OC1=CC2=C(CC(OC(=O)C3=CC(O[Si](C)(C)C)=C(O)C(O[Si](C)(C)C)=C3)C(C3=CC=C(O)C(O[Si](C)(C)C)=C3)O2)C(O[Si](C)(C)C)=C1	3927.1	Semi standard non polar	33892256
3-Galloylcatechin,5TMS,isomer #4	C[Si](C)(C)OC1=CC2=C(CC(OC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)C(C3=CC=C(O[Si](C)(C)C)C(O)=C3)O2)C(O[Si](C)(C)C)=C1	3950.7	Semi standard non polar	33892256
3-Galloylcatechin,5TMS,isomer #5	C[Si](C)(C)OC1=CC2=C(CC(OC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)C(C3=CC=C(O)C(O[Si](C)(C)C)=C3)O2)C(O[Si](C)(C)C)=C1	3927.3	Semi standard non polar	33892256
3-Galloylcatechin,5TMS,isomer #6	C[Si](C)(C)OC1=CC2=C(CC(OC(=O)C3=CC(O)=C(O)C(O[Si](C)(C)C)=C3)C(C3=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)O2)C(O[Si](C)(C)C)=C1	3908.4	Semi standard non polar	33892256
3-Galloylcatechin,5TMS,isomer #7	C[Si](C)(C)OC1=CC2=C(CC(OC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(O)=C3)C(C3=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)O2)C(O[Si](C)(C)C)=C1	3961.7	Semi standard non polar	33892256
3-Galloylcatechin,5TMS,isomer #8	C[Si](C)(C)OC1=CC(O)=C2CC(OC(=O)C3=CC(O[Si](C)(C)C)=C(O)C(O[Si](C)(C)C)=C3)C(C3=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)OC2=C1	3968.8	Semi standard non polar	33892256
3-Galloylcatechin,5TMS,isomer #9	C[Si](C)(C)OC1=CC(O)=C2CC(OC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)C(C3=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)OC2=C1	3968.8	Semi standard non polar	33892256
3-Galloylcatechin,6TMS,isomer #1	C[Si](C)(C)OC1=CC2=C(CC(OC(=O)C3=CC(O[Si](C)(C)C)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)C(C3=CC=C(O[Si](C)(C)C)C(O)=C3)O2)C(O[Si](C)(C)C)=C1	3927.4	Semi standard non polar	33892256
3-Galloylcatechin,6TMS,isomer #2	C[Si](C)(C)OC1=CC2=C(CC(OC(=O)C3=CC(O[Si](C)(C)C)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)C(C3=CC=C(O)C(O[Si](C)(C)C)=C3)O2)C(O[Si](C)(C)C)=C1	3907.8	Semi standard non polar	33892256
3-Galloylcatechin,6TMS,isomer #3	C[Si](C)(C)OC1=CC2=C(CC(OC(=O)C3=CC(O[Si](C)(C)C)=C(O)C(O[Si](C)(C)C)=C3)C(C3=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)O2)C(O[Si](C)(C)C)=C1	3921.2	Semi standard non polar	33892256
3-Galloylcatechin,6TMS,isomer #4	C[Si](C)(C)OC1=CC2=C(CC(OC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)C(C3=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)O2)C(O[Si](C)(C)C)=C1	3917.4	Semi standard non polar	33892256
3-Galloylcatechin,6TMS,isomer #5	C[Si](C)(C)OC1=CC(O)=C2CC(OC(=O)C3=CC(O[Si](C)(C)C)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)C(C3=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)OC2=C1	3954.5	Semi standard non polar	33892256
3-Galloylcatechin,6TMS,isomer #6	C[Si](C)(C)OC1=CC=C(C2OC3=CC(O)=CC(O[Si](C)(C)C)=C3CC2OC(=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	3927.8	Semi standard non polar	33892256
3-Galloylcatechin,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1=CC(O)=C2CC(OC(=O)C3=CC(O)=C(O)C(O)=C3)C(C3=CC=C(O)C(O)=C3)OC2=C1	4736.8	Semi standard non polar	33892256
3-Galloylcatechin,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1=CC(O)=CC2=C1CC(OC(=O)C1=CC(O)=C(O)C(O)=C1)C(C1=CC=C(O)C(O)=C1)O2	4709.5	Semi standard non polar	33892256
3-Galloylcatechin,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1=CC(C(=O)OC2CC3=C(O)C=C(O)C=C3OC2C2=CC=C(O)C(O)=C2)=CC(O)=C1O	4747.0	Semi standard non polar	33892256
3-Galloylcatechin,1TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1=C(O)C=C(C(=O)OC2CC3=C(O)C=C(O)C=C3OC2C2=CC=C(O)C(O)=C2)C=C1O	4769.2	Semi standard non polar	33892256
3-Galloylcatechin,1TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC1=CC(C2OC3=CC(O)=CC(O)=C3CC2OC(=O)C2=CC(O)=C(O)C(O)=C2)=CC=C1O	4769.9	Semi standard non polar	33892256
3-Galloylcatechin,1TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC1=CC=C(C2OC3=CC(O)=CC(O)=C3CC2OC(=O)C2=CC(O)=C(O)C(O)=C2)C=C1O	4768.7	Semi standard non polar	33892256
3-Galloylcatechin,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1=CC2=C(CC(OC(=O)C3=CC(O)=C(O)C(O)=C3)C(C3=CC=C(O)C(O)=C3)O2)C(O[Si](C)(C)C(C)(C)C)=C1	4857.1	Semi standard non polar	33892256
3-Galloylcatechin,2TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OC1=CC=C(C2OC3=CC(O)=CC(O)=C3CC2OC(=O)C2=CC(O)=C(O)C(O[Si](C)(C)C(C)(C)C)=C2)C=C1O	4991.8	Semi standard non polar	33892256
3-Galloylcatechin,2TBDMS,isomer #11	CC(C)(C)[Si](C)(C)OC1=CC(C2OC3=CC(O)=CC(O)=C3CC2OC(=O)C2=CC(O)=C(O)C(O[Si](C)(C)C(C)(C)C)=C2)=CC=C1O	4975.0	Semi standard non polar	33892256
3-Galloylcatechin,2TBDMS,isomer #12	CC(C)(C)[Si](C)(C)OC1=CC(C(=O)OC2CC3=C(O)C=C(O)C=C3OC2C2=CC=C(O)C(O)=C2)=CC(O[Si](C)(C)C(C)(C)C)=C1O	4963.9	Semi standard non polar	33892256
3-Galloylcatechin,2TBDMS,isomer #13	CC(C)(C)[Si](C)(C)OC1=CC(C(=O)OC2CC3=C(O)C=C(O)C=C3OC2C2=CC=C(O)C(O)=C2)=CC(O)=C1O[Si](C)(C)C(C)(C)C	4924.7	Semi standard non polar	33892256
3-Galloylcatechin,2TBDMS,isomer #14	CC(C)(C)[Si](C)(C)OC1=CC=C(C2OC3=CC(O)=CC(O)=C3CC2OC(=O)C2=CC(O)=C(O[Si](C)(C)C(C)(C)C)C(O)=C2)C=C1O	5003.1	Semi standard non polar	33892256
3-Galloylcatechin,2TBDMS,isomer #15	CC(C)(C)[Si](C)(C)OC1=CC(C2OC3=CC(O)=CC(O)=C3CC2OC(=O)C2=CC(O)=C(O[Si](C)(C)C(C)(C)C)C(O)=C2)=CC=C1O	4986.6	Semi standard non polar	33892256
3-Galloylcatechin,2TBDMS,isomer #16	CC(C)(C)[Si](C)(C)OC1=CC=C(C2OC3=CC(O)=CC(O)=C3CC2OC(=O)C2=CC(O)=C(O)C(O)=C2)C=C1O[Si](C)(C)C(C)(C)C	4936.0	Semi standard non polar	33892256
3-Galloylcatechin,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1=CC(O)=C2CC(OC(=O)C3=CC(O)=C(O)C(O)=C3)C(C3=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C3)OC2=C1	4939.1	Semi standard non polar	33892256
3-Galloylcatechin,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1=CC(O)=C2CC(OC(=O)C3=CC(O)=C(O)C(O)=C3)C(C3=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C3)OC2=C1	4911.9	Semi standard non polar	33892256
3-Galloylcatechin,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1=CC(O)=C2CC(OC(=O)C3=CC(O)=C(O)C(O[Si](C)(C)C(C)(C)C)=C3)C(C3=CC=C(O)C(O)=C3)OC2=C1	4912.7	Semi standard non polar	33892256
3-Galloylcatechin,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC1=CC(O)=C2CC(OC(=O)C3=CC(O)=C(O[Si](C)(C)C(C)(C)C)C(O)=C3)C(C3=CC=C(O)C(O)=C3)OC2=C1	4927.2	Semi standard non polar	33892256
3-Galloylcatechin,2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC1=CC(C(=O)OC2CC3=C(C=C(O)C=C3O[Si](C)(C)C(C)(C)C)OC2C2=CC=C(O)C(O)=C2)=CC(O)=C1O	4891.5	Semi standard non polar	33892256
3-Galloylcatechin,2TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC1=CC(O)=CC2=C1CC(OC(=O)C1=CC(O)=C(O[Si](C)(C)C(C)(C)C)C(O)=C1)C(C1=CC=C(O)C(O)=C1)O2	4905.7	Semi standard non polar	33892256
3-Galloylcatechin,2TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC1=CC=C(C2OC3=CC(O)=CC(O[Si](C)(C)C(C)(C)C)=C3CC2OC(=O)C2=CC(O)=C(O)C(O)=C2)C=C1O	4907.5	Semi standard non polar	33892256
3-Galloylcatechin,2TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC1=CC(C2OC3=CC(O)=CC(O[Si](C)(C)C(C)(C)C)=C3CC2OC(=O)C2=CC(O)=C(O)C(O)=C2)=CC=C1O	4893.8	Semi standard non polar	33892256
3-Galloylcatechin,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1=CC2=C(CC(OC(=O)C3=CC(O)=C(O)C(O[Si](C)(C)C(C)(C)C)=C3)C(C3=CC=C(O)C(O)=C3)O2)C(O[Si](C)(C)C(C)(C)C)=C1	4899.2	Semi standard non polar	33892256
3-Galloylcatechin,3TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OC1=CC(O)=C2CC(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(C3=CC=C(O)C(O)=C3)OC2=C1	4985.1	Semi standard non polar	33892256
3-Galloylcatechin,3TBDMS,isomer #11	CC(C)(C)[Si](C)(C)OC1=CC(O)=C2CC(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(C3=CC=C(O)C(O)=C3)OC2=C1	4924.8	Semi standard non polar	33892256
3-Galloylcatechin,3TBDMS,isomer #12	CC(C)(C)[Si](C)(C)OC1=CC=C(C2OC3=CC(O)=CC(O[Si](C)(C)C(C)(C)C)=C3CC2OC(=O)C2=CC(O)=C(O)C(O[Si](C)(C)C(C)(C)C)=C2)C=C1O	4933.0	Semi standard non polar	33892256
3-Galloylcatechin,3TBDMS,isomer #13	CC(C)(C)[Si](C)(C)OC1=CC(C2OC3=CC(O)=CC(O[Si](C)(C)C(C)(C)C)=C3CC2OC(=O)C2=CC(O)=C(O)C(O[Si](C)(C)C(C)(C)C)=C2)=CC=C1O	4902.7	Semi standard non polar	33892256
3-Galloylcatechin,3TBDMS,isomer #14	CC(C)(C)[Si](C)(C)OC1=CC(C(=O)OC2CC3=C(C=C(O)C=C3O[Si](C)(C)C(C)(C)C)OC2C2=CC=C(O)C(O)=C2)=CC(O[Si](C)(C)C(C)(C)C)=C1O	4965.1	Semi standard non polar	33892256
3-Galloylcatechin,3TBDMS,isomer #15	CC(C)(C)[Si](C)(C)OC1=CC(O)=CC2=C1CC(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(C1=CC=C(O)C(O)=C1)O2	4913.3	Semi standard non polar	33892256
3-Galloylcatechin,3TBDMS,isomer #16	CC(C)(C)[Si](C)(C)OC1=CC=C(C2OC3=CC(O)=CC(O[Si](C)(C)C(C)(C)C)=C3CC2OC(=O)C2=CC(O)=C(O[Si](C)(C)C(C)(C)C)C(O)=C2)C=C1O	4959.1	Semi standard non polar	33892256
3-Galloylcatechin,3TBDMS,isomer #17	CC(C)(C)[Si](C)(C)OC1=CC(C2OC3=CC(O)=CC(O[Si](C)(C)C(C)(C)C)=C3CC2OC(=O)C2=CC(O)=C(O[Si](C)(C)C(C)(C)C)C(O)=C2)=CC=C1O	4929.8	Semi standard non polar	33892256
3-Galloylcatechin,3TBDMS,isomer #18	CC(C)(C)[Si](C)(C)OC1=CC=C(C2OC3=CC(O)=CC(O[Si](C)(C)C(C)(C)C)=C3CC2OC(=O)C2=CC(O)=C(O)C(O)=C2)C=C1O[Si](C)(C)C(C)(C)C	4945.5	Semi standard non polar	33892256
3-Galloylcatechin,3TBDMS,isomer #19	CC(C)(C)[Si](C)(C)OC1=CC=C(C2OC3=CC(O)=CC(O)=C3CC2OC(=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	5065.7	Semi standard non polar	33892256
3-Galloylcatechin,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1=CC2=C(CC(OC(=O)C3=CC(O)=C(O[Si](C)(C)C(C)(C)C)C(O)=C3)C(C3=CC=C(O)C(O)=C3)O2)C(O[Si](C)(C)C(C)(C)C)=C1	4886.8	Semi standard non polar	33892256
3-Galloylcatechin,3TBDMS,isomer #20	CC(C)(C)[Si](C)(C)OC1=CC=C(C2OC3=CC(O)=CC(O)=C3CC2OC(=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	4999.6	Semi standard non polar	33892256
3-Galloylcatechin,3TBDMS,isomer #21	CC(C)(C)[Si](C)(C)OC1=CC=C(C2OC3=CC(O)=CC(O)=C3CC2OC(=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	5005.0	Semi standard non polar	33892256
3-Galloylcatechin,3TBDMS,isomer #22	CC(C)(C)[Si](C)(C)OC1=CC(C2OC3=CC(O)=CC(O)=C3CC2OC(=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	5025.9	Semi standard non polar	33892256
3-Galloylcatechin,3TBDMS,isomer #23	CC(C)(C)[Si](C)(C)OC1=CC(C2OC3=CC(O)=CC(O)=C3CC2OC(=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	4964.0	Semi standard non polar	33892256
3-Galloylcatechin,3TBDMS,isomer #24	CC(C)(C)[Si](C)(C)OC1=CC(C(=O)OC2CC3=C(O)C=C(O)C=C3OC2C2=CC=C(O)C(O)=C2)=CC(O[Si](C)(C)C(C)(C)C)=C1O[Si](C)(C)C(C)(C)C	4968.2	Semi standard non polar	33892256
3-Galloylcatechin,3TBDMS,isomer #25	CC(C)(C)[Si](C)(C)OC1=CC=C(C2OC3=CC(O)=CC(O)=C3CC2OC(=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	5010.9	Semi standard non polar	33892256
3-Galloylcatechin,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1=CC2=C(CC(OC(=O)C3=CC(O)=C(O)C(O)=C3)C(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	4898.8	Semi standard non polar	33892256
3-Galloylcatechin,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1=CC2=C(CC(OC(=O)C3=CC(O)=C(O)C(O)=C3)C(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	4880.0	Semi standard non polar	33892256
3-Galloylcatechin,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC1=CC(O)=C2CC(OC(=O)C3=CC(O)=C(O)C(O)=C3)C(C3=CC=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C3)OC2=C1	4962.9	Semi standard non polar	33892256
3-Galloylcatechin,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC1=CC(O)=C2CC(OC(=O)C3=CC(O)=C(O)C(O[Si](C)(C)C(C)(C)C)=C3)C(C3=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C3)OC2=C1	4949.4	Semi standard non polar	33892256
3-Galloylcatechin,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC1=CC(O)=C2CC(OC(=O)C3=CC(O)=C(O[Si](C)(C)C(C)(C)C)C(O)=C3)C(C3=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C3)OC2=C1	5001.0	Semi standard non polar	33892256
3-Galloylcatechin,3TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC1=CC(O)=C2CC(OC(=O)C3=CC(O)=C(O)C(O[Si](C)(C)C(C)(C)C)=C3)C(C3=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C3)OC2=C1	4920.8	Semi standard non polar	33892256
3-Galloylcatechin,3TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC1=CC(O)=C2CC(OC(=O)C3=CC(O)=C(O[Si](C)(C)C(C)(C)C)C(O)=C3)C(C3=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C3)OC2=C1	4967.1	Semi standard non polar	33892256
3-Galloylcatechin,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1=CC2=C(CC(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(C3=CC=C(O)C(O)=C3)O2)C(O[Si](C)(C)C(C)(C)C)=C1	4925.5	Semi standard non polar	33892256
3-Galloylcatechin,4TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OC1=CC(O)=C2CC(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(C3=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C3)OC2=C1	5033.3	Semi standard non polar	33892256
3-Galloylcatechin,4TBDMS,isomer #11	CC(C)(C)[Si](C)(C)OC1=CC(O)=C2CC(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(C3=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C3)OC2=C1	4980.8	Semi standard non polar	33892256
3-Galloylcatechin,4TBDMS,isomer #12	CC(C)(C)[Si](C)(C)OC1=CC(O)=C2CC(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(C3=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C3)OC2=C1	5003.5	Semi standard non polar	33892256
3-Galloylcatechin,4TBDMS,isomer #13	CC(C)(C)[Si](C)(C)OC1=CC(O)=C2CC(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(C3=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C3)OC2=C1	4950.8	Semi standard non polar	33892256
3-Galloylcatechin,4TBDMS,isomer #14	CC(C)(C)[Si](C)(C)OC1=CC(O)=C2CC(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(C3=CC=C(O)C(O)=C3)OC2=C1	4950.2	Semi standard non polar	33892256
3-Galloylcatechin,4TBDMS,isomer #15	CC(C)(C)[Si](C)(C)OC1=CC=C(C2OC3=CC(O)=CC(O[Si](C)(C)C(C)(C)C)=C3CC2OC(=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	5005.0	Semi standard non polar	33892256
3-Galloylcatechin,4TBDMS,isomer #16	CC(C)(C)[Si](C)(C)OC1=CC=C(C2OC3=CC(O)=CC(O[Si](C)(C)C(C)(C)C)=C3CC2OC(=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	4949.9	Semi standard non polar	33892256
3-Galloylcatechin,4TBDMS,isomer #17	CC(C)(C)[Si](C)(C)OC1=CC=C(C2OC3=CC(O)=CC(O[Si](C)(C)C(C)(C)C)=C3CC2OC(=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	4934.3	Semi standard non polar	33892256
3-Galloylcatechin,4TBDMS,isomer #18	CC(C)(C)[Si](C)(C)OC1=CC(C2OC3=CC(O)=CC(O[Si](C)(C)C(C)(C)C)=C3CC2OC(=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	4977.8	Semi standard non polar	33892256
3-Galloylcatechin,4TBDMS,isomer #19	CC(C)(C)[Si](C)(C)OC1=CC(C2OC3=CC(O)=CC(O[Si](C)(C)C(C)(C)C)=C3CC2OC(=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	4920.5	Semi standard non polar	33892256
3-Galloylcatechin,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1=CC2=C(CC(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(C3=CC=C(O)C(O)=C3)O2)C(O[Si](C)(C)C(C)(C)C)=C1	4873.5	Semi standard non polar	33892256
3-Galloylcatechin,4TBDMS,isomer #20	CC(C)(C)[Si](C)(C)OC1=CC(O)=CC2=C1CC(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(C1=CC=C(O)C(O)=C1)O2	4927.2	Semi standard non polar	33892256
3-Galloylcatechin,4TBDMS,isomer #21	CC(C)(C)[Si](C)(C)OC1=CC=C(C2OC3=CC(O)=CC(O[Si](C)(C)C(C)(C)C)=C3CC2OC(=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	4964.8	Semi standard non polar	33892256
3-Galloylcatechin,4TBDMS,isomer #22	CC(C)(C)[Si](C)(C)OC1=CC=C(C2OC3=CC(O)=CC(O)=C3CC2OC(=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	4999.7	Semi standard non polar	33892256
3-Galloylcatechin,4TBDMS,isomer #23	CC(C)(C)[Si](C)(C)OC1=CC=C(C2OC3=CC(O)=CC(O)=C3CC2OC(=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	5037.3	Semi standard non polar	33892256
3-Galloylcatechin,4TBDMS,isomer #24	CC(C)(C)[Si](C)(C)OC1=CC=C(C2OC3=CC(O)=CC(O)=C3CC2OC(=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	4975.3	Semi standard non polar	33892256
3-Galloylcatechin,4TBDMS,isomer #25	CC(C)(C)[Si](C)(C)OC1=CC(C2OC3=CC(O)=CC(O)=C3CC2OC(=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	4967.4	Semi standard non polar	33892256
3-Galloylcatechin,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1=CC2=C(CC(OC(=O)C3=CC(O)=C(O)C(O[Si](C)(C)C(C)(C)C)=C3)C(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	4952.1	Semi standard non polar	33892256
3-Galloylcatechin,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1=CC2=C(CC(OC(=O)C3=CC(O)=C(O)C(O[Si](C)(C)C(C)(C)C)=C3)C(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	4924.1	Semi standard non polar	33892256
3-Galloylcatechin,4TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC1=CC2=C(CC(OC(=O)C3=CC(O)=C(O[Si](C)(C)C(C)(C)C)C(O)=C3)C(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	5018.6	Semi standard non polar	33892256
3-Galloylcatechin,4TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC1=CC2=C(CC(OC(=O)C3=CC(O)=C(O[Si](C)(C)C(C)(C)C)C(O)=C3)C(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	4991.5	Semi standard non polar	33892256
3-Galloylcatechin,4TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC1=CC2=C(CC(OC(=O)C3=CC(O)=C(O)C(O)=C3)C(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	4929.8	Semi standard non polar	33892256
3-Galloylcatechin,4TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC1=CC(O)=C2CC(OC(=O)C3=CC(O)=C(O)C(O[Si](C)(C)C(C)(C)C)=C3)C(C3=CC=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C3)OC2=C1	4946.3	Semi standard non polar	33892256
3-Galloylcatechin,4TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC1=CC(O)=C2CC(OC(=O)C3=CC(O)=C(O[Si](C)(C)C(C)(C)C)C(O)=C3)C(C3=CC=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C3)OC2=C1	4994.7	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 3-Galloylcatechin GC-MS (Non-derivatized) - 70eV, Positive	splash10-0umi-0920000000-718b2102383cc9dc533e	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-Galloylcatechin GC-MS (3 TMS) - 70eV, Positive	splash10-004l-1490224000-de77e2646c7aba3a8def	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-Galloylcatechin GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-Galloylcatechin GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-Galloylcatechin GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-Galloylcatechin GC-MS (TBDMS_3_23) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-Galloylcatechin GC-MS (TBDMS_4_19) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-Galloylcatechin GC-MS (TBDMS_4_25) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-Galloylcatechin GC-MS ("3-Galloylcatechin,3TBDMS,#23" 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 - 3-Galloylcatechin , positive-QTOF	splash10-0079-0910000000-92b69eaf852b9bf35109	2017-09-14	HMDB team, MONA	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Galloylcatechin 10V, Positive-QTOF	splash10-000l-0920400000-e7005e91544f51f7efe1	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Galloylcatechin 20V, Positive-QTOF	splash10-0079-0910000000-a428a4e56e1884d5b86a	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Galloylcatechin 40V, Positive-QTOF	splash10-0079-2900000000-d86fe441a677946b2205	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Galloylcatechin 10V, Negative-QTOF	splash10-0006-0310900000-98e9c41598a749627127	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Galloylcatechin 20V, Negative-QTOF	splash10-0gdl-0913300000-af1ea1d6588fca8f1f9f	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Galloylcatechin 40V, Negative-QTOF	splash10-00or-0900000000-60192713dbf412058de2	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Galloylcatechin 10V, Positive-QTOF	splash10-0096-0161900000-1739824a7c960dfce18f	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Galloylcatechin 20V, Positive-QTOF	splash10-00r6-0897800000-e90e5a4fca0e00cec2ef	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Galloylcatechin 40V, Positive-QTOF	splash10-00g0-0955100000-3226faa5e6d981d91115	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Galloylcatechin 10V, Negative-QTOF	splash10-0006-0030900000-b644412d756bb6bc26ed	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Galloylcatechin 20V, Negative-QTOF	splash10-0gk9-0922300000-5376afd4a5683faab738	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Galloylcatechin 40V, Negative-QTOF	splash10-05xr-1905100000-70b01b59055105e5f505	2021-09-22	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

367141

PDB ID

Not Available

ChEBI ID

252990

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .

Enzymes

Enzyme Details

1. Catechol O-methyltransferase

General function:: Involved in magnesium ion binding
Specific function:: Catalyzes the O-methylation, and thereby the inactivation, of catecholamine neurotransmitters and catechol hormones. Also shortens the biological half-lives of certain neuroactive drugs, like L-DOPA, alpha-methyl DOPA and isoproterenol.
Gene Name:: COMT
Uniprot ID:: P21964
Molecular weight:: 30036.77

Reactions

3-Galloylcatechin → 5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-3,4-dihydro-2H-1-benzopyran-3-yl 3,4,5-trihydroxybenzoate	details

Enzyme Details

2. UDP-glucuronosyltransferase 1-1

General function:: Involved in transferase activity, transferring hexosyl groups
Specific function:: UDPGT is of major importance in the conjugation and subsequent elimination of potentially toxic xenobiotics and endogenous compounds. This isoform glucuronidates bilirubin IX-alpha to form both the IX-alpha-C8 and IX-alpha-C12 monoconjugates and diconjugate. Is also able to catalyze the glucuronidation of 17beta-estradiol, 17alpha-ethinylestradiol, 1-hydroxypyrene, 4-methylumbelliferone, 1-naphthol, paranitrophenol, scopoletin, and umbelliferone.
Gene Name:: UGT1A1
Uniprot ID:: P22309
Molecular weight:: 59590.91

Reactions

3-Galloylcatechin → 6-{[2-(3,4-dihydroxyphenyl)-7-hydroxy-3-(3,4,5-trihydroxybenzoyloxy)-3,4-dihydro-2H-1-benzopyran-5-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid	details
3-Galloylcatechin → 6-{4-[5,7-dihydroxy-3-(3,4,5-trihydroxybenzoyloxy)-3,4-dihydro-2H-1-benzopyran-2-yl]-2-hydroxyphenoxy}-3,4,5-trihydroxyoxane-2-carboxylic acid	details
3-Galloylcatechin → 6-{5-[5,7-dihydroxy-3-(3,4,5-trihydroxybenzoyloxy)-3,4-dihydro-2H-1-benzopyran-2-yl]-2-hydroxyphenoxy}-3,4,5-trihydroxyoxane-2-carboxylic acid	details
3-Galloylcatechin → 6-[5-({[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3,4-dihydro-2H-1-benzopyran-3-yl]oxy}carbonyl)-2,3-dihydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid	details
3-Galloylcatechin → 6-[4-({[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3,4-dihydro-2H-1-benzopyran-3-yl]oxy}carbonyl)-2,6-dihydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid	details
3-Galloylcatechin → 6-{[2-(3,4-dihydroxyphenyl)-5-hydroxy-3-(3,4,5-trihydroxybenzoyloxy)-3,4-dihydro-2H-1-benzopyran-7-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid	details

Enzyme Details

3. Liver carboxylesterase 1

General function:: Lipid transport and metabolism
Specific function:: Involved in the detoxification of xenobiotics and in the activation of ester and amide prodrugs. Hydrolyzes aromatic and aliphatic esters, but has no catalytic activity toward amides or a fatty acyl-CoA ester. Hydrolyzes the methyl ester group of cocaine to form benzoylecgonine. Catalyzes the transesterification of cocaine to form cocaethylene. Displays fatty acid ethyl ester synthase activity, catalyzing the ethyl esterification of oleic acid to ethyloleate.
Gene Name:: CES1
Uniprot ID:: P23141
Molecular weight:: 62520.62

Reactions

3-Galloylcatechin → 2-(3,4-dihydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-3,5,7-triol	details
3,5-Digalloylepicatechin → 3-Galloylcatechin	details

Enzyme Details

4. Sulfotransferase 1A3

General function:: sulfotransferase activity
Specific function:: Sulfotransferase that utilizes 3'-phospho-5'-adenylyl sulfate (PAPS) as sulfonate donor to catalyze the sulfate conjugation of phenolic monoamines (neurotransmitters such as dopamine, norepinephrine and serotonin) and phenolic and catechol drugs.
Gene Name:: SULT1A3
Uniprot ID:: P0DMM9
Molecular weight:: 34195.96

Reactions

3-Galloylcatechin → {5-[5,7-dihydroxy-3-(3,4,5-trihydroxybenzoyloxy)-3,4-dihydro-2H-1-benzopyran-2-yl]-2-hydroxyphenyl}oxidanesulfonic acid	details

Showing metabocard for 3-Galloylcatechin (HMDB0030661)

MOL for HMDB0030661 (3-Galloylcatechin)

3D MOL for HMDB0030661 (3-Galloylcatechin)

3D SDF for HMDB0030661 (3-Galloylcatechin)

3D-SDF for HMDB0030661 (3-Galloylcatechin)

PDB for HMDB0030661 (3-Galloylcatechin)

3D PDB for HMDB0030661 (3-Galloylcatechin)

SMILES for HMDB0030661 (3-Galloylcatechin)

INCHI for HMDB0030661 (3-Galloylcatechin)

Structure for HMDB0030661 (3-Galloylcatechin)

3D Structure for HMDB0030661 (3-Galloylcatechin)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

Enzymes

Reactions

Reactions

Reactions

Reactions