Jump To Section:

Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References XML

Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 23:12:56 UTC

Update Date

2022-03-07 02:55:34 UTC

HMDB ID

HMDB0037947

Secondary Accession Numbers

HMDB37947

Metabolite Identification

Common Name

7-Galloylcatechin

Description

7-Galloylcatechin belongs to the class of organic compounds known as catechin gallates. These are organic compounds containing a gallate moiety glycosidically linked to a catechin. 7-Galloylcatechin has been detected, but not quantified in, several different foods, such as teas (Camellia sinensis), herbs and spices, herbal tea, red tea, and black tea. This could make 7-galloylcatechin a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on 7-Galloylcatechin.

Structure

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

  Mrv0541 05061310062D          

 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
   -0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.4750    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
   -0.7145   -2.8875    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
   -1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -2.8875    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
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -3.7125    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
    0.0000   -2.4750    0.0000 C   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
   -1.4289   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -2.4750    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
   -2.8579   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 O   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
    2.8579   -1.6500    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  8  1  0  0  0  0
 19  7  2  0  0  0  0
 19 12  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 18  1  0  0  0  0
 22 10  1  0  0  0  0
 23 13  1  0  0  0  0
 24 14  1  0  0  0  0
 25 15  1  0  0  0  0
 26 16  1  0  0  0  0
 27 17  1  0  0  0  0
 28 18  1  0  0  0  0
 29 20  1  0  0  0  0
 30 22  2  0  0  0  0
 31 11  1  0  0  0  0
 31 22  1  0  0  0  0
 32 19  1  0  0  0  0
 32 21  1  0  0  0  0
M  END

HMDB0037947
     RDKit          3D
7-Galloylcatechin
 50 53  0  0  0  0  0  0  0  0999 V2000
    1.3953    1.1186   -1.0324 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3801    0.3594   -1.2132 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0782   -1.0077   -1.2732 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7652   -1.4430   -1.1341 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0505   -1.7636   -2.1962 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3520   -2.1921   -2.0474 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1679   -2.5130   -3.1221 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8796   -2.3115   -0.7794 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0899   -1.9984    0.3095 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2232   -1.5677    0.1298 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6896   -2.1413    1.5562 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0421   -1.7741    1.7746 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1818   -0.3862    2.2919 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0586   -0.1019    3.3064 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2284    1.1658    3.8248 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4609    2.1668    3.2687 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5924    3.4587    3.7522 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5695    1.8881    2.2404 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8214    2.9489    1.7211 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4261    0.6152    1.7486 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8596   -1.8410    0.5083 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1488   -2.2936    0.7571 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2606   -2.7628   -0.5161 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7430    0.8541   -1.3519 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9599    2.2129   -1.2857 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2585    2.7247   -1.4137 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4964    4.0811   -1.3506 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3261    1.8825   -1.6057 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6314    2.3870   -1.7354 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1235    0.5317   -1.6731 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1925   -0.3421   -1.8672 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8380    0.0523   -1.5447 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3217   -1.6853   -3.2075 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7772   -2.4263   -4.0469 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8147   -1.3304    1.0208 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5031   -2.4664    2.5095 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6718   -0.8794    3.7573 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9227    1.3862    4.6254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0336    4.1956    3.3488 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1788    2.7554    0.9850 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7213    0.4347    0.9469 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9354   -0.8369    0.0428 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8049   -1.7297    0.2875 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2170   -3.7972   -0.1148 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8969   -2.6938   -1.4282 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1753    2.9417   -1.1363 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7026    4.6971   -1.2089 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4084    1.7800   -1.8772 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0073   -1.3382   -1.9119 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7009   -1.0150   -1.6007 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  2  0
  5  6  1  0
  6  7  1  0
  6  8  2  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 18 20  2  0
 12 21  1  0
 21 22  1  0
 21 23  1  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
 10  4  1  0
 20 13  1  0
 32 24  1  0
 23  8  1  0
  5 33  1  0
  7 34  1  0
 10 35  1  0
 12 36  1  0
 14 37  1  0
 15 38  1  0
 17 39  1  0
 19 40  1  0
 20 41  1  0
 21 42  1  0
 22 43  1  0
 23 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 05061310062D          

 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
   -0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.4750    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
   -0.7145   -2.8875    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
   -1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -2.8875    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
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -3.7125    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
    0.0000   -2.4750    0.0000 C   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
   -1.4289   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -2.4750    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
   -2.8579   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 O   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
    2.8579   -1.6500    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  8  1  0  0  0  0
 19  7  2  0  0  0  0
 19 12  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 18  1  0  0  0  0
 22 10  1  0  0  0  0
 23 13  1  0  0  0  0
 24 14  1  0  0  0  0
 25 15  1  0  0  0  0
 26 16  1  0  0  0  0
 27 17  1  0  0  0  0
 28 18  1  0  0  0  0
 29 20  1  0  0  0  0
 30 22  2  0  0  0  0
 31 11  1  0  0  0  0
 31 22  1  0  0  0  0
 32 19  1  0  0  0  0
 32 21  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0037947

> <DATABASE_NAME>
hmdb

> <SMILES>
OC1CC2=C(O)C=C(OC(=O)C3=CC(O)=C(O)C(O)=C3)C=C2OC1C1=CC(O)=C(O)C=C1

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

> <INCHI_KEY>
WKIHBIBUCQPPBY-UHFFFAOYSA-N

> <FORMULA>
C22H18O10

> <MOLECULAR_WEIGHT>
442.3723

> <EXACT_MASS>
442.089996796

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_AVERAGE_POLARIZABILITY>
42.93090317473696

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
2.26

> <JCHEM_LOGP>
2.8494117846666667

> <ALOGPS_LOGS>
-4.05

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.914928196791033

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.001891276014435

> <JCHEM_PKA_STRONGEST_BASIC>
-3.2969874360513476

> <JCHEM_POLAR_SURFACE_AREA>
177.14

> <JCHEM_REFRACTIVITY>
109.76439999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.92e-02 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0037947
     RDKit          3D
7-Galloylcatechin
 50 53  0  0  0  0  0  0  0  0999 V2000
    1.3953    1.1186   -1.0324 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3801    0.3594   -1.2132 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0782   -1.0077   -1.2732 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7652   -1.4430   -1.1341 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0505   -1.7636   -2.1962 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3520   -2.1921   -2.0474 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1679   -2.5130   -3.1221 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8796   -2.3115   -0.7794 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0899   -1.9984    0.3095 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2232   -1.5677    0.1298 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6896   -2.1413    1.5562 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0421   -1.7741    1.7746 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1818   -0.3862    2.2919 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0586   -0.1019    3.3064 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2284    1.1658    3.8248 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4609    2.1668    3.2687 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5924    3.4587    3.7522 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5695    1.8881    2.2404 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8214    2.9489    1.7211 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4261    0.6152    1.7486 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8596   -1.8410    0.5083 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1488   -2.2936    0.7571 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2606   -2.7628   -0.5161 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7430    0.8541   -1.3519 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9599    2.2129   -1.2857 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2585    2.7247   -1.4137 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4964    4.0811   -1.3506 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3261    1.8825   -1.6057 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6314    2.3870   -1.7354 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1235    0.5317   -1.6731 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1925   -0.3421   -1.8672 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8380    0.0523   -1.5447 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3217   -1.6853   -3.2075 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7772   -2.4263   -4.0469 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8147   -1.3304    1.0208 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5031   -2.4664    2.5095 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6718   -0.8794    3.7573 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9227    1.3862    4.6254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0336    4.1956    3.3488 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1788    2.7554    0.9850 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7213    0.4347    0.9469 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9354   -0.8369    0.0428 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8049   -1.7297    0.2875 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2170   -3.7972   -0.1148 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8969   -2.6938   -1.4282 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1753    2.9417   -1.1363 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7026    4.6971   -1.2089 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4084    1.7800   -1.8772 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0073   -1.3382   -1.9119 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7009   -1.0150   -1.6007 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  2  0
  5  6  1  0
  6  7  1  0
  6  8  2  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 18 20  2  0
 12 21  1  0
 21 22  1  0
 21 23  1  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
 10  4  1  0
 20 13  1  0
 32 24  1  0
 23  8  1  0
  5 33  1  0
  7 34  1  0
 10 35  1  0
 12 36  1  0
 14 37  1  0
 15 38  1  0
 17 39  1  0
 19 40  1  0
 20 41  1  0
 21 42  1  0
 22 43  1  0
 23 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      -1.334  -6.930   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.667  -4.620   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      -1.334  -5.390   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      -2.667  -7.700   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -4.001  -5.390   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -4.001  -6.930   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       0.000  -4.620   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      12.003  -5.390   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0       2.667   1.540   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0      12.003  -2.310   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0      -2.667  -9.240   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0      -5.335  -4.620   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0       8.002   0.000   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0      -5.335  -7.700   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0       1.334  -5.390   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0       0.000  -3.080   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0       5.335  -3.080   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   19                                                       
CONECT    8   12   18                                                       
CONECT    9    1    3   21                                                  
CONECT   10    4    5   22                                                  
CONECT   11    6    7   31                                                  
CONECT   12    8   14   19                                                  
CONECT   13    2   15   23                                                  
CONECT   14    6   12   24                                                  
CONECT   15    3   13   25                                                  
CONECT   16    4   20   26                                                  
CONECT   17    5   20   27                                                  
CONECT   18    8   21   28                                                  
CONECT   19    7   12   32                                                  
CONECT   20   16   17   29                                                  
CONECT   21    9   18   32                                                  
CONECT   22   10   30   31                                                  
CONECT   23   13                                                            
CONECT   24   14                                                            
CONECT   25   15                                                            
CONECT   26   16                                                            
CONECT   27   17                                                            
CONECT   28   18                                                            
CONECT   29   20                                                            
CONECT   30   22                                                            
CONECT   31   11   22                                                       
CONECT   32   19   21                                                       
MASTER        0    0    0    0    0    0    0    0   32    0   70    0
END

COMPND    HMDB0037947
HETATM    1  O1  UNL     1       1.395   1.119  -1.032  1.00  0.00           O  
HETATM    2  C1  UNL     1       2.380   0.359  -1.213  1.00  0.00           C  
HETATM    3  O2  UNL     1       2.078  -1.008  -1.273  1.00  0.00           O  
HETATM    4  C2  UNL     1       0.765  -1.443  -1.134  1.00  0.00           C  
HETATM    5  C3  UNL     1      -0.050  -1.764  -2.196  1.00  0.00           C  
HETATM    6  C4  UNL     1      -1.352  -2.192  -2.047  1.00  0.00           C  
HETATM    7  O3  UNL     1      -2.168  -2.513  -3.122  1.00  0.00           O  
HETATM    8  C5  UNL     1      -1.880  -2.312  -0.779  1.00  0.00           C  
HETATM    9  C6  UNL     1      -1.090  -1.998   0.310  1.00  0.00           C  
HETATM   10  C7  UNL     1       0.223  -1.568   0.130  1.00  0.00           C  
HETATM   11  O4  UNL     1      -1.690  -2.141   1.556  1.00  0.00           O  
HETATM   12  C8  UNL     1      -3.042  -1.774   1.775  1.00  0.00           C  
HETATM   13  C9  UNL     1      -3.182  -0.386   2.292  1.00  0.00           C  
HETATM   14  C10 UNL     1      -4.059  -0.102   3.306  1.00  0.00           C  
HETATM   15  C11 UNL     1      -4.228   1.166   3.825  1.00  0.00           C  
HETATM   16  C12 UNL     1      -3.461   2.167   3.269  1.00  0.00           C  
HETATM   17  O5  UNL     1      -3.592   3.459   3.752  1.00  0.00           O  
HETATM   18  C13 UNL     1      -2.570   1.888   2.240  1.00  0.00           C  
HETATM   19  O6  UNL     1      -1.821   2.949   1.721  1.00  0.00           O  
HETATM   20  C14 UNL     1      -2.426   0.615   1.749  1.00  0.00           C  
HETATM   21  C15 UNL     1      -3.860  -1.841   0.508  1.00  0.00           C  
HETATM   22  O7  UNL     1      -5.149  -2.294   0.757  1.00  0.00           O  
HETATM   23  C16 UNL     1      -3.261  -2.763  -0.516  1.00  0.00           C  
HETATM   24  C17 UNL     1       3.743   0.854  -1.352  1.00  0.00           C  
HETATM   25  C18 UNL     1       3.960   2.213  -1.286  1.00  0.00           C  
HETATM   26  C19 UNL     1       5.258   2.725  -1.414  1.00  0.00           C  
HETATM   27  O8  UNL     1       5.496   4.081  -1.351  1.00  0.00           O  
HETATM   28  C20 UNL     1       6.326   1.883  -1.606  1.00  0.00           C  
HETATM   29  O9  UNL     1       7.631   2.387  -1.735  1.00  0.00           O  
HETATM   30  C21 UNL     1       6.123   0.532  -1.673  1.00  0.00           C  
HETATM   31  O10 UNL     1       7.192  -0.342  -1.867  1.00  0.00           O  
HETATM   32  C22 UNL     1       4.838   0.052  -1.545  1.00  0.00           C  
HETATM   33  H1  UNL     1       0.322  -1.685  -3.207  1.00  0.00           H  
HETATM   34  H2  UNL     1      -1.777  -2.426  -4.047  1.00  0.00           H  
HETATM   35  H3  UNL     1       0.815  -1.330   1.021  1.00  0.00           H  
HETATM   36  H4  UNL     1      -3.503  -2.466   2.509  1.00  0.00           H  
HETATM   37  H5  UNL     1      -4.672  -0.879   3.757  1.00  0.00           H  
HETATM   38  H6  UNL     1      -4.923   1.386   4.625  1.00  0.00           H  
HETATM   39  H7  UNL     1      -3.034   4.196   3.349  1.00  0.00           H  
HETATM   40  H8  UNL     1      -1.179   2.755   0.985  1.00  0.00           H  
HETATM   41  H9  UNL     1      -1.721   0.435   0.947  1.00  0.00           H  
HETATM   42  H10 UNL     1      -3.935  -0.837   0.043  1.00  0.00           H  
HETATM   43  H11 UNL     1      -5.805  -1.730   0.287  1.00  0.00           H  
HETATM   44  H12 UNL     1      -3.217  -3.797  -0.115  1.00  0.00           H  
HETATM   45  H13 UNL     1      -3.897  -2.694  -1.428  1.00  0.00           H  
HETATM   46  H14 UNL     1       3.175   2.942  -1.136  1.00  0.00           H  
HETATM   47  H15 UNL     1       4.703   4.697  -1.209  1.00  0.00           H  
HETATM   48  H16 UNL     1       8.408   1.780  -1.877  1.00  0.00           H  
HETATM   49  H17 UNL     1       7.007  -1.338  -1.912  1.00  0.00           H  
HETATM   50  H18 UNL     1       4.701  -1.015  -1.601  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3   24
CONECT    3    4
CONECT    4    5    5   10
CONECT    5    6   33
CONECT    6    7    8    8
CONECT    7   34
CONECT    8    9   23
CONECT    9   10   10   11
CONECT   10   35
CONECT   11   12
CONECT   12   13   21   36
CONECT   13   14   14   20
CONECT   14   15   37
CONECT   15   16   16   38
CONECT   16   17   18
CONECT   17   39
CONECT   18   19   20   20
CONECT   19   40
CONECT   20   41
CONECT   21   22   23   42
CONECT   22   43
CONECT   23   44   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

HMDB0037947
     RDKit          3D
7-Galloylcatechin
 50 53  0  0  0  0  0  0  0  0999 V2000
    1.3953    1.1186   -1.0324 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3801    0.3594   -1.2132 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0782   -1.0077   -1.2732 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7652   -1.4430   -1.1341 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0505   -1.7636   -2.1962 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3520   -2.1921   -2.0474 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1679   -2.5130   -3.1221 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8796   -2.3115   -0.7794 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0899   -1.9984    0.3095 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2232   -1.5677    0.1298 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6896   -2.1413    1.5562 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0421   -1.7741    1.7746 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1818   -0.3862    2.2919 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0586   -0.1019    3.3064 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2284    1.1658    3.8248 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4609    2.1668    3.2687 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5924    3.4587    3.7522 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5695    1.8881    2.2404 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8214    2.9489    1.7211 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4261    0.6152    1.7486 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8596   -1.8410    0.5083 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1488   -2.2936    0.7571 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2606   -2.7628   -0.5161 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7430    0.8541   -1.3519 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9599    2.2129   -1.2857 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2585    2.7247   -1.4137 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4964    4.0811   -1.3506 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3261    1.8825   -1.6057 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6314    2.3870   -1.7354 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1235    0.5317   -1.6731 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1925   -0.3421   -1.8672 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8380    0.0523   -1.5447 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3217   -1.6853   -3.2075 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7772   -2.4263   -4.0469 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8147   -1.3304    1.0208 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5031   -2.4664    2.5095 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6718   -0.8794    3.7573 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9227    1.3862    4.6254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0336    4.1956    3.3488 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1788    2.7554    0.9850 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7213    0.4347    0.9469 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9354   -0.8369    0.0428 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8049   -1.7297    0.2875 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2170   -3.7972   -0.1148 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8969   -2.6938   -1.4282 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1753    2.9417   -1.1363 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7026    4.6971   -1.2089 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4084    1.7800   -1.8772 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0073   -1.3382   -1.9119 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7009   -1.0150   -1.6007 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  2  0
  5  6  1  0
  6  7  1  0
  6  8  2  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 18 20  2  0
 12 21  1  0
 21 22  1  0
 21 23  1  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
 10  4  1  0
 20 13  1  0
 32 24  1  0
 23  8  1  0
  5 33  1  0
  7 34  1  0
 10 35  1  0
 12 36  1  0
 14 37  1  0
 15 38  1  0
 17 39  1  0
 19 40  1  0
 20 41  1  0
 21 42  1  0
 22 43  1  0
 23 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
Arachidyl palmitate	HMDB
Catechin 7-O-gallate	HMDB
Eicosanyl hexadecanoate	HMDB
Icosyl palmitate	HMDB
2-(3,4-Dihydroxyphenyl)-3,5-dihydroxy-3,4-dihydro-2H-1-benzopyran-7-yl 3,4,5-trihydroxybenzoic acid	Generator
Catechin 7-gallic acid	Generator

Chemical Formula

C₂₂H₁₈O₁₀

Average Molecular Weight

442.3723

Monoisotopic Molecular Weight

442.089996796

IUPAC Name

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

Traditional Name

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

CAS Registry Number

89702-01-2

SMILES

OC1CC2=C(O)C=C(OC(=O)C3=CC(O)=C(O)C(O)=C3)C=C2OC1C1=CC(O)=C(O)C=C1

InChI Identifier

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

InChI Key

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

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0037947)
Cytoplasm (HMDB: HMDB0037947)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0037947)

Source

Exogenous

Exogenous (HMDB: HMDB0037947)

Food

Food (HMDB: HMDB0037947)

Tea

Herb and spice

Herbs and Spices (FooDB: FOOD00866)

Endogenous

Plant

Plant (HMDB: HMDB0037947)

Process

Not Available

Role

Biological role

Nutrient (HMDB: HMDB0037947)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	165 - 168 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.039 g/L	ALOGPS
logP	2.26	ALOGPS
logP	2.85	ChemAxon
logS	-4	ALOGPS
pKa (Strongest Acidic)	8	ChemAxon
pKa (Strongest Basic)	-3.3	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	42.93 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]+	201.202	31661259
DarkChem	[M-H]-	195.856	31661259
DeepCCS	[M+H]+	199.973	30932474
DeepCCS	[M-H]-	197.578	30932474
DeepCCS	[M-2H]-	230.461	30932474
DeepCCS	[M+Na]+	205.886	30932474
AllCCS	[M+H]+	202.9	32859911
AllCCS	[M+H-H2O]+	200.5	32859911
AllCCS	[M+NH4]+	205.2	32859911
AllCCS	[M+Na]+	205.8	32859911
AllCCS	[M-H]-	198.6	32859911
AllCCS	[M+Na-2H]-	198.6	32859911
AllCCS	[M+HCOO]-	198.7	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
7-Galloylcatechin	OC1CC2=C(O)C=C(OC(=O)C3=CC(O)=C(O)C(O)=C3)C=C2OC1C1=CC(O)=C(O)C=C1	5937.3	Standard polar	33892256
7-Galloylcatechin	OC1CC2=C(O)C=C(OC(=O)C3=CC(O)=C(O)C(O)=C3)C=C2OC1C1=CC(O)=C(O)C=C1	4367.3	Standard non polar	33892256
7-Galloylcatechin	OC1CC2=C(O)C=C(OC(=O)C3=CC(O)=C(O)C(O)=C3)C=C2OC1C1=CC(O)=C(O)C=C1	4492.7	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
7-Galloylcatechin,1TMS,isomer #1	C[Si](C)(C)OC1CC2=C(O)C=C(OC(=O)C3=CC(O)=C(O)C(O)=C3)C=C2OC1C1=CC=C(O)C(O)=C1	4469.2	Semi standard non polar	33892256
7-Galloylcatechin,1TMS,isomer #2	C[Si](C)(C)OC1=CC(OC(=O)C2=CC(O)=C(O)C(O)=C2)=CC2=C1CC(O)C(C1=CC=C(O)C(O)=C1)O2	4453.5	Semi standard non polar	33892256
7-Galloylcatechin,1TMS,isomer #3	C[Si](C)(C)OC1=CC(C(=O)OC2=CC(O)=C3CC(O)C(C4=CC=C(O)C(O)=C4)OC3=C2)=CC(O)=C1O	4502.1	Semi standard non polar	33892256
7-Galloylcatechin,1TMS,isomer #4	C[Si](C)(C)OC1=C(O)C=C(C(=O)OC2=CC(O)=C3CC(O)C(C4=CC=C(O)C(O)=C4)OC3=C2)C=C1O	4508.8	Semi standard non polar	33892256
7-Galloylcatechin,1TMS,isomer #5	C[Si](C)(C)OC1=CC(C2OC3=CC(OC(=O)C4=CC(O)=C(O)C(O)=C4)=CC(O)=C3CC2O)=CC=C1O	4513.5	Semi standard non polar	33892256
7-Galloylcatechin,1TMS,isomer #6	C[Si](C)(C)OC1=CC=C(C2OC3=CC(OC(=O)C4=CC(O)=C(O)C(O)=C4)=CC(O)=C3CC2O)C=C1O	4533.0	Semi standard non polar	33892256
7-Galloylcatechin,2TMS,isomer #1	C[Si](C)(C)OC1=CC(OC(=O)C2=CC(O)=C(O)C(O)=C2)=CC2=C1CC(O[Si](C)(C)C)C(C1=CC=C(O)C(O)=C1)O2	4320.0	Semi standard non polar	33892256
7-Galloylcatechin,2TMS,isomer #10	C[Si](C)(C)OC1=CC=C(C2OC3=CC(OC(=O)C4=CC(O)=C(O)C(O[Si](C)(C)C)=C4)=CC(O)=C3CC2O)C=C1O	4406.8	Semi standard non polar	33892256
7-Galloylcatechin,2TMS,isomer #11	C[Si](C)(C)OC1=CC(C2OC3=CC(OC(=O)C4=CC(O)=C(O)C(O[Si](C)(C)C)=C4)=CC(O)=C3CC2O)=CC=C1O	4369.4	Semi standard non polar	33892256
7-Galloylcatechin,2TMS,isomer #12	C[Si](C)(C)OC1=CC(C(=O)OC2=CC(O)=C3CC(O)C(C4=CC=C(O)C(O)=C4)OC3=C2)=CC(O[Si](C)(C)C)=C1O	4401.7	Semi standard non polar	33892256
7-Galloylcatechin,2TMS,isomer #13	C[Si](C)(C)OC1=CC(C(=O)OC2=CC(O)=C3CC(O)C(C4=CC=C(O)C(O)=C4)OC3=C2)=CC(O)=C1O[Si](C)(C)C	4349.1	Semi standard non polar	33892256
7-Galloylcatechin,2TMS,isomer #14	C[Si](C)(C)OC1=CC=C(C2OC3=CC(OC(=O)C4=CC(O)=C(O[Si](C)(C)C)C(O)=C4)=CC(O)=C3CC2O)C=C1O	4424.1	Semi standard non polar	33892256
7-Galloylcatechin,2TMS,isomer #15	C[Si](C)(C)OC1=CC(C2OC3=CC(OC(=O)C4=CC(O)=C(O[Si](C)(C)C)C(O)=C4)=CC(O)=C3CC2O)=CC=C1O	4391.4	Semi standard non polar	33892256
7-Galloylcatechin,2TMS,isomer #16	C[Si](C)(C)OC1=CC=C(C2OC3=CC(OC(=O)C4=CC(O)=C(O)C(O)=C4)=CC(O)=C3CC2O)C=C1O[Si](C)(C)C	4385.0	Semi standard non polar	33892256
7-Galloylcatechin,2TMS,isomer #2	C[Si](C)(C)OC1=CC(C(=O)OC2=CC(O)=C3CC(O[Si](C)(C)C)C(C4=CC=C(O)C(O)=C4)OC3=C2)=CC(O)=C1O	4351.7	Semi standard non polar	33892256
7-Galloylcatechin,2TMS,isomer #3	C[Si](C)(C)OC1=C(O)C=C(C(=O)OC2=CC(O)=C3CC(O[Si](C)(C)C)C(C4=CC=C(O)C(O)=C4)OC3=C2)C=C1O	4353.6	Semi standard non polar	33892256
7-Galloylcatechin,2TMS,isomer #4	C[Si](C)(C)OC1=CC=C(C2OC3=CC(OC(=O)C4=CC(O)=C(O)C(O)=C4)=CC(O)=C3CC2O[Si](C)(C)C)C=C1O	4386.0	Semi standard non polar	33892256
7-Galloylcatechin,2TMS,isomer #5	C[Si](C)(C)OC1=CC(C2OC3=CC(OC(=O)C4=CC(O)=C(O)C(O)=C4)=CC(O)=C3CC2O[Si](C)(C)C)=CC=C1O	4365.4	Semi standard non polar	33892256
7-Galloylcatechin,2TMS,isomer #6	C[Si](C)(C)OC1=CC(C(=O)OC2=CC3=C(CC(O)C(C4=CC=C(O)C(O)=C4)O3)C(O[Si](C)(C)C)=C2)=CC(O)=C1O	4343.1	Semi standard non polar	33892256
7-Galloylcatechin,2TMS,isomer #7	C[Si](C)(C)OC1=CC(OC(=O)C2=CC(O)=C(O[Si](C)(C)C)C(O)=C2)=CC2=C1CC(O)C(C1=CC=C(O)C(O)=C1)O2	4327.7	Semi standard non polar	33892256
7-Galloylcatechin,2TMS,isomer #8	C[Si](C)(C)OC1=CC=C(C2OC3=CC(OC(=O)C4=CC(O)=C(O)C(O)=C4)=CC(O[Si](C)(C)C)=C3CC2O)C=C1O	4359.3	Semi standard non polar	33892256
7-Galloylcatechin,2TMS,isomer #9	C[Si](C)(C)OC1=CC(C2OC3=CC(OC(=O)C4=CC(O)=C(O)C(O)=C4)=CC(O[Si](C)(C)C)=C3CC2O)=CC=C1O	4336.5	Semi standard non polar	33892256
7-Galloylcatechin,3TMS,isomer #1	C[Si](C)(C)OC1=CC(C(=O)OC2=CC3=C(CC(O[Si](C)(C)C)C(C4=CC=C(O)C(O)=C4)O3)C(O[Si](C)(C)C)=C2)=CC(O)=C1O	4185.2	Semi standard non polar	33892256
7-Galloylcatechin,3TMS,isomer #10	C[Si](C)(C)OC1=CC(C2OC3=CC(OC(=O)C4=CC(O)=C(O[Si](C)(C)C)C(O)=C4)=CC(O)=C3CC2O[Si](C)(C)C)=CC=C1O	4181.6	Semi standard non polar	33892256
7-Galloylcatechin,3TMS,isomer #11	C[Si](C)(C)OC1=CC=C(C2OC3=CC(OC(=O)C4=CC(O)=C(O)C(O)=C4)=CC(O)=C3CC2O[Si](C)(C)C)C=C1O[Si](C)(C)C	4259.7	Semi standard non polar	33892256
7-Galloylcatechin,3TMS,isomer #12	C[Si](C)(C)OC1=CC=C(C2OC3=CC(OC(=O)C4=CC(O)=C(O)C(O[Si](C)(C)C)=C4)=CC(O[Si](C)(C)C)=C3CC2O)C=C1O	4151.5	Semi standard non polar	33892256
7-Galloylcatechin,3TMS,isomer #13	C[Si](C)(C)OC1=CC(C2OC3=CC(OC(=O)C4=CC(O)=C(O)C(O[Si](C)(C)C)=C4)=CC(O[Si](C)(C)C)=C3CC2O)=CC=C1O	4119.0	Semi standard non polar	33892256
7-Galloylcatechin,3TMS,isomer #14	C[Si](C)(C)OC1=CC(C(=O)OC2=CC3=C(CC(O)C(C4=CC=C(O)C(O)=C4)O3)C(O[Si](C)(C)C)=C2)=CC(O[Si](C)(C)C)=C1O	4213.0	Semi standard non polar	33892256
7-Galloylcatechin,3TMS,isomer #15	C[Si](C)(C)OC1=CC(OC(=O)C2=CC(O)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)=CC2=C1CC(O)C(C1=CC=C(O)C(O)=C1)O2	4171.1	Semi standard non polar	33892256
7-Galloylcatechin,3TMS,isomer #16	C[Si](C)(C)OC1=CC=C(C2OC3=CC(OC(=O)C4=CC(O)=C(O[Si](C)(C)C)C(O)=C4)=CC(O[Si](C)(C)C)=C3CC2O)C=C1O	4241.1	Semi standard non polar	33892256
7-Galloylcatechin,3TMS,isomer #17	C[Si](C)(C)OC1=CC(C2OC3=CC(OC(=O)C4=CC(O)=C(O[Si](C)(C)C)C(O)=C4)=CC(O[Si](C)(C)C)=C3CC2O)=CC=C1O	4218.6	Semi standard non polar	33892256
7-Galloylcatechin,3TMS,isomer #18	C[Si](C)(C)OC1=CC=C(C2OC3=CC(OC(=O)C4=CC(O)=C(O)C(O)=C4)=CC(O[Si](C)(C)C)=C3CC2O)C=C1O[Si](C)(C)C	4217.4	Semi standard non polar	33892256
7-Galloylcatechin,3TMS,isomer #19	C[Si](C)(C)OC1=CC=C(C2OC3=CC(OC(=O)C4=CC(O[Si](C)(C)C)=C(O)C(O[Si](C)(C)C)=C4)=CC(O)=C3CC2O)C=C1O	4264.0	Semi standard non polar	33892256
7-Galloylcatechin,3TMS,isomer #2	C[Si](C)(C)OC1=CC(OC(=O)C2=CC(O)=C(O[Si](C)(C)C)C(O)=C2)=CC2=C1CC(O[Si](C)(C)C)C(C1=CC=C(O)C(O)=C1)O2	4138.1	Semi standard non polar	33892256
7-Galloylcatechin,3TMS,isomer #20	C[Si](C)(C)OC1=CC=C(C2OC3=CC(OC(=O)C4=CC(O)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C4)=CC(O)=C3CC2O)C=C1O	4227.4	Semi standard non polar	33892256
7-Galloylcatechin,3TMS,isomer #21	C[Si](C)(C)OC1=CC=C(C2OC3=CC(OC(=O)C4=CC(O)=C(O)C(O[Si](C)(C)C)=C4)=CC(O)=C3CC2O)C=C1O[Si](C)(C)C	4211.3	Semi standard non polar	33892256
7-Galloylcatechin,3TMS,isomer #22	C[Si](C)(C)OC1=CC(C2OC3=CC(OC(=O)C4=CC(O[Si](C)(C)C)=C(O)C(O[Si](C)(C)C)=C4)=CC(O)=C3CC2O)=CC=C1O	4224.3	Semi standard non polar	33892256
7-Galloylcatechin,3TMS,isomer #23	C[Si](C)(C)OC1=CC(C2OC3=CC(OC(=O)C4=CC(O)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C4)=CC(O)=C3CC2O)=CC=C1O	4198.7	Semi standard non polar	33892256
7-Galloylcatechin,3TMS,isomer #24	C[Si](C)(C)OC1=CC(C(=O)OC2=CC(O)=C3CC(O)C(C4=CC=C(O)C(O)=C4)OC3=C2)=CC(O[Si](C)(C)C)=C1O[Si](C)(C)C	4249.5	Semi standard non polar	33892256
7-Galloylcatechin,3TMS,isomer #25	C[Si](C)(C)OC1=CC=C(C2OC3=CC(OC(=O)C4=CC(O)=C(O[Si](C)(C)C)C(O)=C4)=CC(O)=C3CC2O)C=C1O[Si](C)(C)C	4229.6	Semi standard non polar	33892256
7-Galloylcatechin,3TMS,isomer #3	C[Si](C)(C)OC1=CC=C(C2OC3=CC(OC(=O)C4=CC(O)=C(O)C(O)=C4)=CC(O[Si](C)(C)C)=C3CC2O[Si](C)(C)C)C=C1O	4174.2	Semi standard non polar	33892256
7-Galloylcatechin,3TMS,isomer #4	C[Si](C)(C)OC1=CC(C2OC3=CC(OC(=O)C4=CC(O)=C(O)C(O)=C4)=CC(O[Si](C)(C)C)=C3CC2O[Si](C)(C)C)=CC=C1O	4169.1	Semi standard non polar	33892256
7-Galloylcatechin,3TMS,isomer #5	C[Si](C)(C)OC1=CC=C(C2OC3=CC(OC(=O)C4=CC(O)=C(O)C(O[Si](C)(C)C)=C4)=CC(O)=C3CC2O[Si](C)(C)C)C=C1O	4182.7	Semi standard non polar	33892256
7-Galloylcatechin,3TMS,isomer #6	C[Si](C)(C)OC1=CC(C2OC3=CC(OC(=O)C4=CC(O)=C(O)C(O[Si](C)(C)C)=C4)=CC(O)=C3CC2O[Si](C)(C)C)=CC=C1O	4164.1	Semi standard non polar	33892256
7-Galloylcatechin,3TMS,isomer #7	C[Si](C)(C)OC1=CC(C(=O)OC2=CC(O)=C3CC(O[Si](C)(C)C)C(C4=CC=C(O)C(O)=C4)OC3=C2)=CC(O[Si](C)(C)C)=C1O	4247.3	Semi standard non polar	33892256
7-Galloylcatechin,3TMS,isomer #8	C[Si](C)(C)OC1=CC(C(=O)OC2=CC(O)=C3CC(O[Si](C)(C)C)C(C4=CC=C(O)C(O)=C4)OC3=C2)=CC(O)=C1O[Si](C)(C)C	4207.6	Semi standard non polar	33892256
7-Galloylcatechin,3TMS,isomer #9	C[Si](C)(C)OC1=CC=C(C2OC3=CC(OC(=O)C4=CC(O)=C(O[Si](C)(C)C)C(O)=C4)=CC(O)=C3CC2O[Si](C)(C)C)C=C1O	4199.3	Semi standard non polar	33892256
7-Galloylcatechin,4TMS,isomer #1	C[Si](C)(C)OC1=CC=C(C2OC3=CC(OC(=O)C4=CC(O)=C(O)C(O[Si](C)(C)C)=C4)=CC(O[Si](C)(C)C)=C3CC2O[Si](C)(C)C)C=C1O	3980.7	Semi standard non polar	33892256
7-Galloylcatechin,4TMS,isomer #10	C[Si](C)(C)OC1=CC=C(C2OC3=CC(OC(=O)C4=CC(O)=C(O)C(O[Si](C)(C)C)=C4)=CC(O)=C3CC2O[Si](C)(C)C)C=C1O[Si](C)(C)C	4066.6	Semi standard non polar	33892256
7-Galloylcatechin,4TMS,isomer #11	C[Si](C)(C)OC1=CC(C2OC3=CC(OC(=O)C4=CC(O[Si](C)(C)C)=C(O)C(O[Si](C)(C)C)=C4)=CC(O)=C3CC2O[Si](C)(C)C)=CC=C1O	4061.4	Semi standard non polar	33892256
7-Galloylcatechin,4TMS,isomer #12	C[Si](C)(C)OC1=CC(C2OC3=CC(OC(=O)C4=CC(O)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C4)=CC(O)=C3CC2O[Si](C)(C)C)=CC=C1O	4045.9	Semi standard non polar	33892256
7-Galloylcatechin,4TMS,isomer #13	C[Si](C)(C)OC1=CC(C(=O)OC2=CC(O)=C3CC(O[Si](C)(C)C)C(C4=CC=C(O)C(O)=C4)OC3=C2)=CC(O[Si](C)(C)C)=C1O[Si](C)(C)C	4143.7	Semi standard non polar	33892256
7-Galloylcatechin,4TMS,isomer #14	C[Si](C)(C)OC1=CC=C(C2OC3=CC(OC(=O)C4=CC(O)=C(O[Si](C)(C)C)C(O)=C4)=CC(O)=C3CC2O[Si](C)(C)C)C=C1O[Si](C)(C)C	4087.0	Semi standard non polar	33892256
7-Galloylcatechin,4TMS,isomer #15	C[Si](C)(C)OC1=CC=C(C2OC3=CC(OC(=O)C4=CC(O[Si](C)(C)C)=C(O)C(O[Si](C)(C)C)=C4)=CC(O[Si](C)(C)C)=C3CC2O)C=C1O	4153.9	Semi standard non polar	33892256
7-Galloylcatechin,4TMS,isomer #16	C[Si](C)(C)OC1=CC=C(C2OC3=CC(OC(=O)C4=CC(O)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C4)=CC(O[Si](C)(C)C)=C3CC2O)C=C1O	4130.4	Semi standard non polar	33892256
7-Galloylcatechin,4TMS,isomer #17	C[Si](C)(C)OC1=CC=C(C2OC3=CC(OC(=O)C4=CC(O)=C(O)C(O[Si](C)(C)C)=C4)=CC(O[Si](C)(C)C)=C3CC2O)C=C1O[Si](C)(C)C	4056.4	Semi standard non polar	33892256
7-Galloylcatechin,4TMS,isomer #18	C[Si](C)(C)OC1=CC(C2OC3=CC(OC(=O)C4=CC(O[Si](C)(C)C)=C(O)C(O[Si](C)(C)C)=C4)=CC(O[Si](C)(C)C)=C3CC2O)=CC=C1O	4127.0	Semi standard non polar	33892256
7-Galloylcatechin,4TMS,isomer #19	C[Si](C)(C)OC1=CC(C2OC3=CC(OC(=O)C4=CC(O)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C4)=CC(O[Si](C)(C)C)=C3CC2O)=CC=C1O	4103.5	Semi standard non polar	33892256
7-Galloylcatechin,4TMS,isomer #2	C[Si](C)(C)OC1=CC(C2OC3=CC(OC(=O)C4=CC(O)=C(O)C(O[Si](C)(C)C)=C4)=CC(O[Si](C)(C)C)=C3CC2O[Si](C)(C)C)=CC=C1O	3964.5	Semi standard non polar	33892256
7-Galloylcatechin,4TMS,isomer #20	C[Si](C)(C)OC1=CC(OC(=O)C2=CC(O[Si](C)(C)C)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)=CC2=C1CC(O)C(C1=CC=C(O)C(O)=C1)O2	4098.8	Semi standard non polar	33892256
7-Galloylcatechin,4TMS,isomer #21	C[Si](C)(C)OC1=CC=C(C2OC3=CC(OC(=O)C4=CC(O)=C(O[Si](C)(C)C)C(O)=C4)=CC(O[Si](C)(C)C)=C3CC2O)C=C1O[Si](C)(C)C	4140.1	Semi standard non polar	33892256
7-Galloylcatechin,4TMS,isomer #22	C[Si](C)(C)OC1=CC=C(C2OC3=CC(OC(=O)C4=CC(O[Si](C)(C)C)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C4)=CC(O)=C3CC2O)C=C1O	4149.0	Semi standard non polar	33892256
7-Galloylcatechin,4TMS,isomer #23	C[Si](C)(C)OC1=CC=C(C2OC3=CC(OC(=O)C4=CC(O[Si](C)(C)C)=C(O)C(O[Si](C)(C)C)=C4)=CC(O)=C3CC2O)C=C1O[Si](C)(C)C	4140.8	Semi standard non polar	33892256
7-Galloylcatechin,4TMS,isomer #24	C[Si](C)(C)OC1=CC=C(C2OC3=CC(OC(=O)C4=CC(O)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C4)=CC(O)=C3CC2O)C=C1O[Si](C)(C)C	4123.4	Semi standard non polar	33892256
7-Galloylcatechin,4TMS,isomer #25	C[Si](C)(C)OC1=CC(C2OC3=CC(OC(=O)C4=CC(O[Si](C)(C)C)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C4)=CC(O)=C3CC2O)=CC=C1O	4120.7	Semi standard non polar	33892256
7-Galloylcatechin,4TMS,isomer #3	C[Si](C)(C)OC1=CC(C(=O)OC2=CC3=C(CC(O[Si](C)(C)C)C(C4=CC=C(O)C(O)=C4)O3)C(O[Si](C)(C)C)=C2)=CC(O[Si](C)(C)C)=C1O	4037.0	Semi standard non polar	33892256
7-Galloylcatechin,4TMS,isomer #4	C[Si](C)(C)OC1=CC(OC(=O)C2=CC(O)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)=CC2=C1CC(O[Si](C)(C)C)C(C1=CC=C(O)C(O)=C1)O2	4014.2	Semi standard non polar	33892256
7-Galloylcatechin,4TMS,isomer #5	C[Si](C)(C)OC1=CC=C(C2OC3=CC(OC(=O)C4=CC(O)=C(O[Si](C)(C)C)C(O)=C4)=CC(O[Si](C)(C)C)=C3CC2O[Si](C)(C)C)C=C1O	4085.7	Semi standard non polar	33892256
7-Galloylcatechin,4TMS,isomer #6	C[Si](C)(C)OC1=CC(C2OC3=CC(OC(=O)C4=CC(O)=C(O[Si](C)(C)C)C(O)=C4)=CC(O[Si](C)(C)C)=C3CC2O[Si](C)(C)C)=CC=C1O	4059.9	Semi standard non polar	33892256
7-Galloylcatechin,4TMS,isomer #7	C[Si](C)(C)OC1=CC=C(C2OC3=CC(OC(=O)C4=CC(O)=C(O)C(O)=C4)=CC(O[Si](C)(C)C)=C3CC2O[Si](C)(C)C)C=C1O[Si](C)(C)C	4102.7	Semi standard non polar	33892256
7-Galloylcatechin,4TMS,isomer #8	C[Si](C)(C)OC1=CC=C(C2OC3=CC(OC(=O)C4=CC(O[Si](C)(C)C)=C(O)C(O[Si](C)(C)C)=C4)=CC(O)=C3CC2O[Si](C)(C)C)C=C1O	4084.7	Semi standard non polar	33892256
7-Galloylcatechin,4TMS,isomer #9	C[Si](C)(C)OC1=CC=C(C2OC3=CC(OC(=O)C4=CC(O)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C4)=CC(O)=C3CC2O[Si](C)(C)C)C=C1O	4068.3	Semi standard non polar	33892256
7-Galloylcatechin,5TMS,isomer #1	C[Si](C)(C)OC1=CC=C(C2OC3=CC(OC(=O)C4=CC(O[Si](C)(C)C)=C(O)C(O[Si](C)(C)C)=C4)=CC(O[Si](C)(C)C)=C3CC2O[Si](C)(C)C)C=C1O	4013.0	Semi standard non polar	33892256
7-Galloylcatechin,5TMS,isomer #10	C[Si](C)(C)OC1=CC=C(C2OC3=CC(OC(=O)C4=CC(O)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C4)=CC(O)=C3CC2O[Si](C)(C)C)C=C1O[Si](C)(C)C	4020.1	Semi standard non polar	33892256
7-Galloylcatechin,5TMS,isomer #11	C[Si](C)(C)OC1=CC(C2OC3=CC(OC(=O)C4=CC(O[Si](C)(C)C)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C4)=CC(O)=C3CC2O[Si](C)(C)C)=CC=C1O	4011.7	Semi standard non polar	33892256
7-Galloylcatechin,5TMS,isomer #12	C[Si](C)(C)OC1=CC=C(C2OC3=CC(OC(=O)C4=CC(O[Si](C)(C)C)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C4)=CC(O[Si](C)(C)C)=C3CC2O)C=C1O	4105.3	Semi standard non polar	33892256
7-Galloylcatechin,5TMS,isomer #13	C[Si](C)(C)OC1=CC=C(C2OC3=CC(OC(=O)C4=CC(O[Si](C)(C)C)=C(O)C(O[Si](C)(C)C)=C4)=CC(O[Si](C)(C)C)=C3CC2O)C=C1O[Si](C)(C)C	4094.5	Semi standard non polar	33892256
7-Galloylcatechin,5TMS,isomer #14	C[Si](C)(C)OC1=CC=C(C2OC3=CC(OC(=O)C4=CC(O)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C4)=CC(O[Si](C)(C)C)=C3CC2O)C=C1O[Si](C)(C)C	4083.9	Semi standard non polar	33892256
7-Galloylcatechin,5TMS,isomer #15	C[Si](C)(C)OC1=CC(C2OC3=CC(OC(=O)C4=CC(O[Si](C)(C)C)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C4)=CC(O[Si](C)(C)C)=C3CC2O)=CC=C1O	4080.0	Semi standard non polar	33892256
7-Galloylcatechin,5TMS,isomer #16	C[Si](C)(C)OC1=CC=C(C2OC3=CC(OC(=O)C4=CC(O[Si](C)(C)C)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C4)=CC(O)=C3CC2O)C=C1O[Si](C)(C)C	4096.2	Semi standard non polar	33892256
7-Galloylcatechin,5TMS,isomer #2	C[Si](C)(C)OC1=CC=C(C2OC3=CC(OC(=O)C4=CC(O)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C4)=CC(O[Si](C)(C)C)=C3CC2O[Si](C)(C)C)C=C1O	4010.0	Semi standard non polar	33892256
7-Galloylcatechin,5TMS,isomer #3	C[Si](C)(C)OC1=CC=C(C2OC3=CC(OC(=O)C4=CC(O)=C(O)C(O[Si](C)(C)C)=C4)=CC(O[Si](C)(C)C)=C3CC2O[Si](C)(C)C)C=C1O[Si](C)(C)C	3957.7	Semi standard non polar	33892256
7-Galloylcatechin,5TMS,isomer #4	C[Si](C)(C)OC1=CC(C2OC3=CC(OC(=O)C4=CC(O[Si](C)(C)C)=C(O)C(O[Si](C)(C)C)=C4)=CC(O[Si](C)(C)C)=C3CC2O[Si](C)(C)C)=CC=C1O	3990.2	Semi standard non polar	33892256
7-Galloylcatechin,5TMS,isomer #5	C[Si](C)(C)OC1=CC(C2OC3=CC(OC(=O)C4=CC(O)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C4)=CC(O[Si](C)(C)C)=C3CC2O[Si](C)(C)C)=CC=C1O	3985.4	Semi standard non polar	33892256
7-Galloylcatechin,5TMS,isomer #6	C[Si](C)(C)OC1=CC(OC(=O)C2=CC(O[Si](C)(C)C)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)=CC2=C1CC(O[Si](C)(C)C)C(C1=CC=C(O)C(O)=C1)O2	3972.5	Semi standard non polar	33892256
7-Galloylcatechin,5TMS,isomer #7	C[Si](C)(C)OC1=CC=C(C2OC3=CC(OC(=O)C4=CC(O)=C(O[Si](C)(C)C)C(O)=C4)=CC(O[Si](C)(C)C)=C3CC2O[Si](C)(C)C)C=C1O[Si](C)(C)C	4023.9	Semi standard non polar	33892256
7-Galloylcatechin,5TMS,isomer #8	C[Si](C)(C)OC1=CC=C(C2OC3=CC(OC(=O)C4=CC(O[Si](C)(C)C)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C4)=CC(O)=C3CC2O[Si](C)(C)C)C=C1O	4032.4	Semi standard non polar	33892256
7-Galloylcatechin,5TMS,isomer #9	C[Si](C)(C)OC1=CC=C(C2OC3=CC(OC(=O)C4=CC(O[Si](C)(C)C)=C(O)C(O[Si](C)(C)C)=C4)=CC(O)=C3CC2O[Si](C)(C)C)C=C1O[Si](C)(C)C	4027.5	Semi standard non polar	33892256
7-Galloylcatechin,6TMS,isomer #1	C[Si](C)(C)OC1=CC=C(C2OC3=CC(OC(=O)C4=CC(O[Si](C)(C)C)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C4)=CC(O[Si](C)(C)C)=C3CC2O[Si](C)(C)C)C=C1O	3995.2	Semi standard non polar	33892256
7-Galloylcatechin,6TMS,isomer #2	C[Si](C)(C)OC1=CC=C(C2OC3=CC(OC(=O)C4=CC(O[Si](C)(C)C)=C(O)C(O[Si](C)(C)C)=C4)=CC(O[Si](C)(C)C)=C3CC2O[Si](C)(C)C)C=C1O[Si](C)(C)C	3986.9	Semi standard non polar	33892256
7-Galloylcatechin,6TMS,isomer #3	C[Si](C)(C)OC1=CC=C(C2OC3=CC(OC(=O)C4=CC(O)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C4)=CC(O[Si](C)(C)C)=C3CC2O[Si](C)(C)C)C=C1O[Si](C)(C)C	3986.3	Semi standard non polar	33892256
7-Galloylcatechin,6TMS,isomer #4	C[Si](C)(C)OC1=CC(C2OC3=CC(OC(=O)C4=CC(O[Si](C)(C)C)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C4)=CC(O[Si](C)(C)C)=C3CC2O[Si](C)(C)C)=CC=C1O	3976.1	Semi standard non polar	33892256
7-Galloylcatechin,6TMS,isomer #5	C[Si](C)(C)OC1=CC=C(C2OC3=CC(OC(=O)C4=CC(O[Si](C)(C)C)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C4)=CC(O)=C3CC2O[Si](C)(C)C)C=C1O[Si](C)(C)C	4013.7	Semi standard non polar	33892256
7-Galloylcatechin,6TMS,isomer #6	C[Si](C)(C)OC1=CC=C(C2OC3=CC(OC(=O)C4=CC(O[Si](C)(C)C)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C4)=CC(O[Si](C)(C)C)=C3CC2O)C=C1O[Si](C)(C)C	4055.0	Semi standard non polar	33892256
7-Galloylcatechin,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1CC2=C(O)C=C(OC(=O)C3=CC(O)=C(O)C(O)=C3)C=C2OC1C1=CC=C(O)C(O)=C1	4800.3	Semi standard non polar	33892256
7-Galloylcatechin,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1=CC(OC(=O)C2=CC(O)=C(O)C(O)=C2)=CC2=C1CC(O)C(C1=CC=C(O)C(O)=C1)O2	4764.2	Semi standard non polar	33892256
7-Galloylcatechin,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1=CC(C(=O)OC2=CC(O)=C3CC(O)C(C4=CC=C(O)C(O)=C4)OC3=C2)=CC(O)=C1O	4818.9	Semi standard non polar	33892256
7-Galloylcatechin,1TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1=C(O)C=C(C(=O)OC2=CC(O)=C3CC(O)C(C4=CC=C(O)C(O)=C4)OC3=C2)C=C1O	4850.3	Semi standard non polar	33892256
7-Galloylcatechin,1TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC1=CC(C2OC3=CC(OC(=O)C4=CC(O)=C(O)C(O)=C4)=CC(O)=C3CC2O)=CC=C1O	4833.9	Semi standard non polar	33892256
7-Galloylcatechin,1TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC1=CC=C(C2OC3=CC(OC(=O)C4=CC(O)=C(O)C(O)=C4)=CC(O)=C3CC2O)C=C1O	4836.4	Semi standard non polar	33892256
7-Galloylcatechin,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1=CC(OC(=O)C2=CC(O)=C(O)C(O)=C2)=CC2=C1CC(O[Si](C)(C)C(C)(C)C)C(C1=CC=C(O)C(O)=C1)O2	4927.2	Semi standard non polar	33892256
7-Galloylcatechin,2TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OC1=CC=C(C2OC3=CC(OC(=O)C4=CC(O)=C(O)C(O[Si](C)(C)C(C)(C)C)=C4)=CC(O)=C3CC2O)C=C1O	4993.8	Semi standard non polar	33892256
7-Galloylcatechin,2TBDMS,isomer #11	CC(C)(C)[Si](C)(C)OC1=CC(C2OC3=CC(OC(=O)C4=CC(O)=C(O)C(O[Si](C)(C)C(C)(C)C)=C4)=CC(O)=C3CC2O)=CC=C1O	4955.6	Semi standard non polar	33892256
7-Galloylcatechin,2TBDMS,isomer #12	CC(C)(C)[Si](C)(C)OC1=CC(C(=O)OC2=CC(O)=C3CC(O)C(C4=CC=C(O)C(O)=C4)OC3=C2)=CC(O[Si](C)(C)C(C)(C)C)=C1O	5000.8	Semi standard non polar	33892256
7-Galloylcatechin,2TBDMS,isomer #13	CC(C)(C)[Si](C)(C)OC1=CC(C(=O)OC2=CC(O)=C3CC(O)C(C4=CC=C(O)C(O)=C4)OC3=C2)=CC(O)=C1O[Si](C)(C)C(C)(C)C	4957.9	Semi standard non polar	33892256
7-Galloylcatechin,2TBDMS,isomer #14	CC(C)(C)[Si](C)(C)OC1=CC=C(C2OC3=CC(OC(=O)C4=CC(O)=C(O[Si](C)(C)C(C)(C)C)C(O)=C4)=CC(O)=C3CC2O)C=C1O	5001.0	Semi standard non polar	33892256
7-Galloylcatechin,2TBDMS,isomer #15	CC(C)(C)[Si](C)(C)OC1=CC(C2OC3=CC(OC(=O)C4=CC(O)=C(O[Si](C)(C)C(C)(C)C)C(O)=C4)=CC(O)=C3CC2O)=CC=C1O	4971.0	Semi standard non polar	33892256
7-Galloylcatechin,2TBDMS,isomer #16	CC(C)(C)[Si](C)(C)OC1=CC=C(C2OC3=CC(OC(=O)C4=CC(O)=C(O)C(O)=C4)=CC(O)=C3CC2O)C=C1O[Si](C)(C)C(C)(C)C	4979.0	Semi standard non polar	33892256
7-Galloylcatechin,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1=CC(C(=O)OC2=CC(O)=C3CC(O[Si](C)(C)C(C)(C)C)C(C4=CC=C(O)C(O)=C4)OC3=C2)=CC(O)=C1O	4980.2	Semi standard non polar	33892256
7-Galloylcatechin,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1=C(O)C=C(C(=O)OC2=CC(O)=C3CC(O[Si](C)(C)C(C)(C)C)C(C4=CC=C(O)C(O)=C4)OC3=C2)C=C1O	4997.2	Semi standard non polar	33892256
7-Galloylcatechin,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1=CC=C(C2OC3=CC(OC(=O)C4=CC(O)=C(O)C(O)=C4)=CC(O)=C3CC2O[Si](C)(C)C(C)(C)C)C=C1O	5005.6	Semi standard non polar	33892256
7-Galloylcatechin,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC1=CC(C2OC3=CC(OC(=O)C4=CC(O)=C(O)C(O)=C4)=CC(O)=C3CC2O[Si](C)(C)C(C)(C)C)=CC=C1O	4982.2	Semi standard non polar	33892256
7-Galloylcatechin,2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC1=CC(C(=O)OC2=CC3=C(CC(O)C(C4=CC=C(O)C(O)=C4)O3)C(O[Si](C)(C)C(C)(C)C)=C2)=CC(O)=C1O	4920.9	Semi standard non polar	33892256
7-Galloylcatechin,2TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC1=CC(OC(=O)C2=CC(O)=C(O[Si](C)(C)C(C)(C)C)C(O)=C2)=CC2=C1CC(O)C(C1=CC=C(O)C(O)=C1)O2	4925.6	Semi standard non polar	33892256
7-Galloylcatechin,2TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC1=CC=C(C2OC3=CC(OC(=O)C4=CC(O)=C(O)C(O)=C4)=CC(O[Si](C)(C)C(C)(C)C)=C3CC2O)C=C1O	4936.5	Semi standard non polar	33892256
7-Galloylcatechin,2TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC1=CC(C2OC3=CC(OC(=O)C4=CC(O)=C(O)C(O)=C4)=CC(O[Si](C)(C)C(C)(C)C)=C3CC2O)=CC=C1O	4906.6	Semi standard non polar	33892256
7-Galloylcatechin,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1=CC(C(=O)OC2=CC3=C(CC(O[Si](C)(C)C(C)(C)C)C(C4=CC=C(O)C(O)=C4)O3)C(O[Si](C)(C)C(C)(C)C)=C2)=CC(O)=C1O	4962.3	Semi standard non polar	33892256
7-Galloylcatechin,3TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OC1=CC(C2OC3=CC(OC(=O)C4=CC(O)=C(O[Si](C)(C)C(C)(C)C)C(O)=C4)=CC(O)=C3CC2O[Si](C)(C)C(C)(C)C)=CC=C1O	5002.8	Semi standard non polar	33892256
7-Galloylcatechin,3TBDMS,isomer #11	CC(C)(C)[Si](C)(C)OC1=CC=C(C2OC3=CC(OC(=O)C4=CC(O)=C(O)C(O)=C4)=CC(O)=C3CC2O[Si](C)(C)C(C)(C)C)C=C1O[Si](C)(C)C(C)(C)C	5022.2	Semi standard non polar	33892256
7-Galloylcatechin,3TBDMS,isomer #12	CC(C)(C)[Si](C)(C)OC1=CC=C(C2OC3=CC(OC(=O)C4=CC(O)=C(O)C(O[Si](C)(C)C(C)(C)C)=C4)=CC(O[Si](C)(C)C(C)(C)C)=C3CC2O)C=C1O	5018.6	Semi standard non polar	33892256
7-Galloylcatechin,3TBDMS,isomer #13	CC(C)(C)[Si](C)(C)OC1=CC(C2OC3=CC(OC(=O)C4=CC(O)=C(O)C(O[Si](C)(C)C(C)(C)C)=C4)=CC(O[Si](C)(C)C(C)(C)C)=C3CC2O)=CC=C1O	4977.8	Semi standard non polar	33892256
7-Galloylcatechin,3TBDMS,isomer #14	CC(C)(C)[Si](C)(C)OC1=CC(C(=O)OC2=CC3=C(CC(O)C(C4=CC=C(O)C(O)=C4)O3)C(O[Si](C)(C)C(C)(C)C)=C2)=CC(O[Si](C)(C)C(C)(C)C)=C1O	5024.1	Semi standard non polar	33892256
7-Galloylcatechin,3TBDMS,isomer #15	CC(C)(C)[Si](C)(C)OC1=CC(OC(=O)C2=CC(O)=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C2)=CC2=C1CC(O)C(C1=CC=C(O)C(O)=C1)O2	4971.8	Semi standard non polar	33892256
7-Galloylcatechin,3TBDMS,isomer #16	CC(C)(C)[Si](C)(C)OC1=CC=C(C2OC3=CC(OC(=O)C4=CC(O)=C(O[Si](C)(C)C(C)(C)C)C(O)=C4)=CC(O[Si](C)(C)C(C)(C)C)=C3CC2O)C=C1O	5068.8	Semi standard non polar	33892256
7-Galloylcatechin,3TBDMS,isomer #17	CC(C)(C)[Si](C)(C)OC1=CC(C2OC3=CC(OC(=O)C4=CC(O)=C(O[Si](C)(C)C(C)(C)C)C(O)=C4)=CC(O[Si](C)(C)C(C)(C)C)=C3CC2O)=CC=C1O	5035.9	Semi standard non polar	33892256
7-Galloylcatechin,3TBDMS,isomer #18	CC(C)(C)[Si](C)(C)OC1=CC=C(C2OC3=CC(OC(=O)C4=CC(O)=C(O)C(O)=C4)=CC(O[Si](C)(C)C(C)(C)C)=C3CC2O)C=C1O[Si](C)(C)C(C)(C)C	4983.9	Semi standard non polar	33892256
7-Galloylcatechin,3TBDMS,isomer #19	CC(C)(C)[Si](C)(C)OC1=CC=C(C2OC3=CC(OC(=O)C4=CC(O[Si](C)(C)C(C)(C)C)=C(O)C(O[Si](C)(C)C(C)(C)C)=C4)=CC(O)=C3CC2O)C=C1O	5107.1	Semi standard non polar	33892256
7-Galloylcatechin,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1=CC(OC(=O)C2=CC(O)=C(O[Si](C)(C)C(C)(C)C)C(O)=C2)=CC2=C1CC(O[Si](C)(C)C(C)(C)C)C(C1=CC=C(O)C(O)=C1)O2	4944.0	Semi standard non polar	33892256
7-Galloylcatechin,3TBDMS,isomer #20	CC(C)(C)[Si](C)(C)OC1=CC=C(C2OC3=CC(OC(=O)C4=CC(O)=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C4)=CC(O)=C3CC2O)C=C1O	5053.6	Semi standard non polar	33892256
7-Galloylcatechin,3TBDMS,isomer #21	CC(C)(C)[Si](C)(C)OC1=CC=C(C2OC3=CC(OC(=O)C4=CC(O)=C(O)C(O[Si](C)(C)C(C)(C)C)=C4)=CC(O)=C3CC2O)C=C1O[Si](C)(C)C(C)(C)C	5012.3	Semi standard non polar	33892256
7-Galloylcatechin,3TBDMS,isomer #22	CC(C)(C)[Si](C)(C)OC1=CC(C2OC3=CC(OC(=O)C4=CC(O[Si](C)(C)C(C)(C)C)=C(O)C(O[Si](C)(C)C(C)(C)C)=C4)=CC(O)=C3CC2O)=CC=C1O	5065.7	Semi standard non polar	33892256
7-Galloylcatechin,3TBDMS,isomer #23	CC(C)(C)[Si](C)(C)OC1=CC(C2OC3=CC(OC(=O)C4=CC(O)=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C4)=CC(O)=C3CC2O)=CC=C1O	5010.8	Semi standard non polar	33892256
7-Galloylcatechin,3TBDMS,isomer #24	CC(C)(C)[Si](C)(C)OC1=CC(C(=O)OC2=CC(O)=C3CC(O)C(C4=CC=C(O)C(O)=C4)OC3=C2)=CC(O[Si](C)(C)C(C)(C)C)=C1O[Si](C)(C)C(C)(C)C	5010.8	Semi standard non polar	33892256
7-Galloylcatechin,3TBDMS,isomer #25	CC(C)(C)[Si](C)(C)OC1=CC=C(C2OC3=CC(OC(=O)C4=CC(O)=C(O[Si](C)(C)C(C)(C)C)C(O)=C4)=CC(O)=C3CC2O)C=C1O[Si](C)(C)C(C)(C)C	5047.7	Semi standard non polar	33892256
7-Galloylcatechin,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1=CC=C(C2OC3=CC(OC(=O)C4=CC(O)=C(O)C(O)=C4)=CC(O[Si](C)(C)C(C)(C)C)=C3CC2O[Si](C)(C)C(C)(C)C)C=C1O	4962.7	Semi standard non polar	33892256
7-Galloylcatechin,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1=CC(C2OC3=CC(OC(=O)C4=CC(O)=C(O)C(O)=C4)=CC(O[Si](C)(C)C(C)(C)C)=C3CC2O[Si](C)(C)C(C)(C)C)=CC=C1O	4946.4	Semi standard non polar	33892256
7-Galloylcatechin,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC1=CC=C(C2OC3=CC(OC(=O)C4=CC(O)=C(O)C(O[Si](C)(C)C(C)(C)C)=C4)=CC(O)=C3CC2O[Si](C)(C)C(C)(C)C)C=C1O	5006.1	Semi standard non polar	33892256
7-Galloylcatechin,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC1=CC(C2OC3=CC(OC(=O)C4=CC(O)=C(O)C(O[Si](C)(C)C(C)(C)C)=C4)=CC(O)=C3CC2O[Si](C)(C)C(C)(C)C)=CC=C1O	4982.1	Semi standard non polar	33892256
7-Galloylcatechin,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC1=CC(C(=O)OC2=CC(O)=C3CC(O[Si](C)(C)C(C)(C)C)C(C4=CC=C(O)C(O)=C4)OC3=C2)=CC(O[Si](C)(C)C(C)(C)C)=C1O	5034.3	Semi standard non polar	33892256
7-Galloylcatechin,3TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC1=CC(C(=O)OC2=CC(O)=C3CC(O[Si](C)(C)C(C)(C)C)C(C4=CC=C(O)C(O)=C4)OC3=C2)=CC(O)=C1O[Si](C)(C)C(C)(C)C	4980.6	Semi standard non polar	33892256
7-Galloylcatechin,3TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC1=CC=C(C2OC3=CC(OC(=O)C4=CC(O)=C(O[Si](C)(C)C(C)(C)C)C(O)=C4)=CC(O)=C3CC2O[Si](C)(C)C(C)(C)C)C=C1O	5035.2	Semi standard non polar	33892256
7-Galloylcatechin,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1=CC=C(C2OC3=CC(OC(=O)C4=CC(O)=C(O)C(O[Si](C)(C)C(C)(C)C)=C4)=CC(O[Si](C)(C)C(C)(C)C)=C3CC2O[Si](C)(C)C(C)(C)C)C=C1O	5012.2	Semi standard non polar	33892256
7-Galloylcatechin,4TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OC1=CC=C(C2OC3=CC(OC(=O)C4=CC(O)=C(O)C(O[Si](C)(C)C(C)(C)C)=C4)=CC(O)=C3CC2O[Si](C)(C)C(C)(C)C)C=C1O[Si](C)(C)C(C)(C)C	4996.7	Semi standard non polar	33892256
7-Galloylcatechin,4TBDMS,isomer #11	CC(C)(C)[Si](C)(C)OC1=CC(C2OC3=CC(OC(=O)C4=CC(O[Si](C)(C)C(C)(C)C)=C(O)C(O[Si](C)(C)C(C)(C)C)=C4)=CC(O)=C3CC2O[Si](C)(C)C(C)(C)C)=CC=C1O	5065.0	Semi standard non polar	33892256
7-Galloylcatechin,4TBDMS,isomer #12	CC(C)(C)[Si](C)(C)OC1=CC(C2OC3=CC(OC(=O)C4=CC(O)=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C4)=CC(O)=C3CC2O[Si](C)(C)C(C)(C)C)=CC=C1O	5006.1	Semi standard non polar	33892256
7-Galloylcatechin,4TBDMS,isomer #13	CC(C)(C)[Si](C)(C)OC1=CC(C(=O)OC2=CC(O)=C3CC(O[Si](C)(C)C(C)(C)C)C(C4=CC=C(O)C(O)=C4)OC3=C2)=CC(O[Si](C)(C)C(C)(C)C)=C1O[Si](C)(C)C(C)(C)C	4998.0	Semi standard non polar	33892256
7-Galloylcatechin,4TBDMS,isomer #14	CC(C)(C)[Si](C)(C)OC1=CC=C(C2OC3=CC(OC(=O)C4=CC(O)=C(O[Si](C)(C)C(C)(C)C)C(O)=C4)=CC(O)=C3CC2O[Si](C)(C)C(C)(C)C)C=C1O[Si](C)(C)C(C)(C)C	5047.5	Semi standard non polar	33892256
7-Galloylcatechin,4TBDMS,isomer #15	CC(C)(C)[Si](C)(C)OC1=CC=C(C2OC3=CC(OC(=O)C4=CC(O[Si](C)(C)C(C)(C)C)=C(O)C(O[Si](C)(C)C(C)(C)C)=C4)=CC(O[Si](C)(C)C(C)(C)C)=C3CC2O)C=C1O	5145.0	Semi standard non polar	33892256
7-Galloylcatechin,4TBDMS,isomer #16	CC(C)(C)[Si](C)(C)OC1=CC=C(C2OC3=CC(OC(=O)C4=CC(O)=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C4)=CC(O[Si](C)(C)C(C)(C)C)=C3CC2O)C=C1O	5080.6	Semi standard non polar	33892256
7-Galloylcatechin,4TBDMS,isomer #17	CC(C)(C)[Si](C)(C)OC1=CC=C(C2OC3=CC(OC(=O)C4=CC(O)=C(O)C(O[Si](C)(C)C(C)(C)C)=C4)=CC(O[Si](C)(C)C(C)(C)C)=C3CC2O)C=C1O[Si](C)(C)C(C)(C)C	5027.0	Semi standard non polar	33892256
7-Galloylcatechin,4TBDMS,isomer #18	CC(C)(C)[Si](C)(C)OC1=CC(C2OC3=CC(OC(=O)C4=CC(O[Si](C)(C)C(C)(C)C)=C(O)C(O[Si](C)(C)C(C)(C)C)=C4)=CC(O[Si](C)(C)C(C)(C)C)=C3CC2O)=CC=C1O	5100.5	Semi standard non polar	33892256
7-Galloylcatechin,4TBDMS,isomer #19	CC(C)(C)[Si](C)(C)OC1=CC(C2OC3=CC(OC(=O)C4=CC(O)=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C4)=CC(O[Si](C)(C)C(C)(C)C)=C3CC2O)=CC=C1O	5041.3	Semi standard non polar	33892256
7-Galloylcatechin,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1=CC(C2OC3=CC(OC(=O)C4=CC(O)=C(O)C(O[Si](C)(C)C(C)(C)C)=C4)=CC(O[Si](C)(C)C(C)(C)C)=C3CC2O[Si](C)(C)C(C)(C)C)=CC=C1O	4986.3	Semi standard non polar	33892256
7-Galloylcatechin,4TBDMS,isomer #20	CC(C)(C)[Si](C)(C)OC1=CC(OC(=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)=CC2=C1CC(O)C(C1=CC=C(O)C(O)=C1)O2	5010.7	Semi standard non polar	33892256
7-Galloylcatechin,4TBDMS,isomer #21	CC(C)(C)[Si](C)(C)OC1=CC=C(C2OC3=CC(OC(=O)C4=CC(O)=C(O[Si](C)(C)C(C)(C)C)C(O)=C4)=CC(O[Si](C)(C)C(C)(C)C)=C3CC2O)C=C1O[Si](C)(C)C(C)(C)C	5076.3	Semi standard non polar	33892256
7-Galloylcatechin,4TBDMS,isomer #22	CC(C)(C)[Si](C)(C)OC1=CC=C(C2OC3=CC(OC(=O)C4=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)=C4)=CC(O)=C3CC2O)C=C1O	5090.2	Semi standard non polar	33892256
7-Galloylcatechin,4TBDMS,isomer #23	CC(C)(C)[Si](C)(C)OC1=CC=C(C2OC3=CC(OC(=O)C4=CC(O[Si](C)(C)C(C)(C)C)=C(O)C(O[Si](C)(C)C(C)(C)C)=C4)=CC(O)=C3CC2O)C=C1O[Si](C)(C)C(C)(C)C	5108.4	Semi standard non polar	33892256
7-Galloylcatechin,4TBDMS,isomer #24	CC(C)(C)[Si](C)(C)OC1=CC=C(C2OC3=CC(OC(=O)C4=CC(O)=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C4)=CC(O)=C3CC2O)C=C1O[Si](C)(C)C(C)(C)C	5036.2	Semi standard non polar	33892256
7-Galloylcatechin,4TBDMS,isomer #25	CC(C)(C)[Si](C)(C)OC1=CC(C2OC3=CC(OC(=O)C4=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)=C4)=CC(O)=C3CC2O)=CC=C1O	5047.8	Semi standard non polar	33892256
7-Galloylcatechin,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1=CC(C(=O)OC2=CC3=C(CC(O[Si](C)(C)C(C)(C)C)C(C4=CC=C(O)C(O)=C4)O3)C(O[Si](C)(C)C(C)(C)C)=C2)=CC(O[Si](C)(C)C(C)(C)C)=C1O	4985.9	Semi standard non polar	33892256
7-Galloylcatechin,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1=CC(OC(=O)C2=CC(O)=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C2)=CC2=C1CC(O[Si](C)(C)C(C)(C)C)C(C1=CC=C(O)C(O)=C1)O2	4931.1	Semi standard non polar	33892256
7-Galloylcatechin,4TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC1=CC=C(C2OC3=CC(OC(=O)C4=CC(O)=C(O[Si](C)(C)C(C)(C)C)C(O)=C4)=CC(O[Si](C)(C)C(C)(C)C)=C3CC2O[Si](C)(C)C(C)(C)C)C=C1O	5073.8	Semi standard non polar	33892256
7-Galloylcatechin,4TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC1=CC(C2OC3=CC(OC(=O)C4=CC(O)=C(O[Si](C)(C)C(C)(C)C)C(O)=C4)=CC(O[Si](C)(C)C(C)(C)C)=C3CC2O[Si](C)(C)C(C)(C)C)=CC=C1O	5047.7	Semi standard non polar	33892256
7-Galloylcatechin,4TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC1=CC=C(C2OC3=CC(OC(=O)C4=CC(O)=C(O)C(O)=C4)=CC(O[Si](C)(C)C(C)(C)C)=C3CC2O[Si](C)(C)C(C)(C)C)C=C1O[Si](C)(C)C(C)(C)C	4986.4	Semi standard non polar	33892256
7-Galloylcatechin,4TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC1=CC=C(C2OC3=CC(OC(=O)C4=CC(O[Si](C)(C)C(C)(C)C)=C(O)C(O[Si](C)(C)C(C)(C)C)=C4)=CC(O)=C3CC2O[Si](C)(C)C(C)(C)C)C=C1O	5095.8	Semi standard non polar	33892256
7-Galloylcatechin,4TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC1=CC=C(C2OC3=CC(OC(=O)C4=CC(O)=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C4)=CC(O)=C3CC2O[Si](C)(C)C(C)(C)C)C=C1O	5035.7	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 - 7-Galloylcatechin GC-MS (Non-derivatized) - 70eV, Positive	splash10-0umi-0910100000-7ab14206bf067c4a9031	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 7-Galloylcatechin GC-MS (3 TMS) - 70eV, Positive	splash10-00mo-4960627000-a033f69d4762500e940b	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 7-Galloylcatechin GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 7-Galloylcatechin 10V, Positive-QTOF	splash10-0006-0590800000-0ccb743a15a15a854872	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 7-Galloylcatechin 20V, Positive-QTOF	splash10-0ukc-0970100000-16a1390625b7855674bf	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 7-Galloylcatechin 40V, Positive-QTOF	splash10-0uk9-1910000000-f6d4ce25cadcb484f076	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 7-Galloylcatechin 10V, Negative-QTOF	splash10-0006-0230900000-35c349f497d59775cfc6	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 7-Galloylcatechin 20V, Negative-QTOF	splash10-0f7c-0940200000-d24974ce8ffb2378e138	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 7-Galloylcatechin 40V, Negative-QTOF	splash10-0zmi-0940000000-72d46db8404c26a6fa4a	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 7-Galloylcatechin 10V, Positive-QTOF	splash10-002f-0101900000-fbed6343307b26eb5d79	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 7-Galloylcatechin 20V, Positive-QTOF	splash10-0f6x-1954400000-7d958381ad2485b73564	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 7-Galloylcatechin 40V, Positive-QTOF	splash10-0fdk-5923100000-3c23d114669bd95d7740	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 7-Galloylcatechin 10V, Negative-QTOF	splash10-0006-0220900000-05558fe76fcd2653e363	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 7-Galloylcatechin 20V, Negative-QTOF	splash10-00fu-2745900000-0f227bd487abeeab0a3b	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 7-Galloylcatechin 40V, Negative-QTOF	splash10-000i-2967000000-4b2b8acefc827e9e049e	2021-09-25	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
Extracellular

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB017118

KNApSAcK ID

C00008872

Chemspider ID

35014492

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

74490567

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

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

Showing metabocard for 7-Galloylcatechin (HMDB0037947)

MOL for HMDB0037947 (7-Galloylcatechin)

3D MOL for HMDB0037947 (7-Galloylcatechin)

3D SDF for HMDB0037947 (7-Galloylcatechin)

3D-SDF for HMDB0037947 (7-Galloylcatechin)

PDB for HMDB0037947 (7-Galloylcatechin)

3D PDB for HMDB0037947 (7-Galloylcatechin)

SMILES for HMDB0037947 (7-Galloylcatechin)

INCHI for HMDB0037947 (7-Galloylcatechin)

Structure for HMDB0037947 (7-Galloylcatechin)

3D Structure for HMDB0037947 (7-Galloylcatechin)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra