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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 01:49:35 UTC

Update Date

2022-03-07 02:56:32 UTC

HMDB ID

HMDB0040293

Secondary Accession Numbers

HMDB40293

Metabolite Identification

Common Name

(-)-Epigallocatechin 3-(4-methyl-gallate)

Description

(-)-Epigallocatechin 3-(4-methyl-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 (-)-Epigallocatechin 3-(4-methyl-gallate) has been detected, but not quantified in, several different foods, such as black tea, green tea, herbal tea, red tea, and teas (Camellia sinensis). This could make (-)-epigallocatechin 3-(4-methyl-gallate) a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on (-)-Epigallocatechin 3-(4-methyl-gallate).

Structure

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


  Mrv0541 02241210332D          

 34 37  0  0  0  0            999 V2000
    2.8578    2.4437    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7144    2.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7144    1.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.7937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8578    0.7937    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    3.2687    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7144   -0.4438    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7144   -1.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0001   -1.6813    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0001    0.7937    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0001   -0.0313    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4290   -0.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4290    0.7937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1435    1.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.7937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -0.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1435   -0.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1435   -1.2688    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    1.2062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.9188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8578   -2.5063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8578   -1.6813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.5063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5723   -2.9188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5723   -1.2688    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.7438    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -2.5063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  7  1  0  0  0  0
  3  4  1  0  0  0  0
  3  9  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 29  1  0  0  0  0
 13 14  1  0  0  0  0
 13 18  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 22  2  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 24  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 25 26  1  0  0  0  0
 25 30  2  0  0  0  0
 25 33  1  0  0  0  0
 26 27  2  0  0  0  0
 26 31  1  0  0  0  0
 27 28  1  0  0  0  0
 27 32  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 14  5  1  6  0  0  0
 15 10  1  6  0  0  0
 31 34  1  0  0  0  0
M  END

HMDB0040293
     RDKit          3D
(-)-Epigallocatechin 3-(4-methyl-gallate)
 54 57  0  0  0  0  0  0  0  0999 V2000
    6.3257   -1.7712   -3.8175 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1475   -1.8137   -2.4007 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0771   -1.1297   -1.8300 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1876    0.1823   -1.4170 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4339    0.8066   -1.5959 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1441    0.8765   -0.8517 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9221    0.2636   -0.6762 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8080    1.0016   -0.0741 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9954    2.1888    0.2710 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6107    0.3655    0.0864 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4739    1.0449    0.6584 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9041    0.4568    1.9758 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8074    1.4428    2.6058 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8033    1.5906    3.9679 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0085    0.8763    4.8485 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6784    2.5434    4.5022 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5027    3.2947    3.6945 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3670    4.2360    4.2229 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4715    3.1086    2.3128 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6138    2.1713    1.7620 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6096    2.0122    0.3839 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6470    1.1855   -0.2414 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3134   -0.0966   -0.5834 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9266   -0.7303   -1.7656 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5467   -1.9083   -2.0996 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2074   -2.5993   -3.2733 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5271   -2.4734   -1.3099 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1310   -3.6734   -1.6885 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9061   -1.8510   -0.1508 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8986   -2.4060    0.6659 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2897   -0.6576    0.2038 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7763   -1.0491   -1.0782 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8374   -1.7056   -1.6363 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6645   -3.0400   -2.0374 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1249   -1.0171   -4.0583 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4166   -1.4732   -4.3406 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7193   -2.7528   -4.1234 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2195    0.3293   -2.0051 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2637    1.9192   -0.5333 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1333    2.0956    0.9069 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0096    0.2721    2.5905 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4127   -0.5268    1.8664 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3586    0.1740    4.5500 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6679    2.6526    5.5733 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2996    4.0179    4.4937 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1343    3.7187    1.7177 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3206    1.6752   -1.2224 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1768   -0.3310   -2.4023 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4928   -2.2339   -3.8942 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8603   -4.1445   -2.5427 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1554   -1.9254    1.5116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6237   -0.1907    1.1211 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8028   -1.4936   -0.9233 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7832   -3.5078   -1.9196 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  4  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 14 16  1  0
 16 17  2  0
 17 18  1  0
 17 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 25 27  2  0
 27 28  1  0
 27 29  1  0
 29 30  1  0
 29 31  2  0
  7 32  1  0
 32 33  2  0
 33 34  1  0
 33  3  1  0
 22 11  1  0
 31 23  1  0
 20 13  1  0
  1 35  1  0
  1 36  1  0
  1 37  1  0
  5 38  1  0
  6 39  1  0
 11 40  1  1
 12 41  1  0
 12 42  1  0
 15 43  1  0
 16 44  1  0
 18 45  1  0
 19 46  1  0
 22 47  1  6
 24 48  1  0
 26 49  1  0
 28 50  1  0
 30 51  1  0
 31 52  1  0
 32 53  1  0
 34 54  1  0
M  END


  Mrv0541 02241210332D          

 34 37  0  0  0  0            999 V2000
    2.8578    2.4437    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7144    2.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7144    1.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.7937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8578    0.7937    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    3.2687    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7144   -0.4438    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7144   -1.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0001   -1.6813    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0001    0.7937    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0001   -0.0313    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4290   -0.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4290    0.7937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1435    1.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.7937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -0.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1435   -0.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1435   -1.2688    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    1.2062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.9188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8578   -2.5063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8578   -1.6813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.5063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5723   -2.9188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5723   -1.2688    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.7438    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -2.5063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  7  1  0  0  0  0
  3  4  1  0  0  0  0
  3  9  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 29  1  0  0  0  0
 13 14  1  0  0  0  0
 13 18  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 22  2  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 24  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 25 26  1  0  0  0  0
 25 30  2  0  0  0  0
 25 33  1  0  0  0  0
 26 27  2  0  0  0  0
 26 31  1  0  0  0  0
 27 28  1  0  0  0  0
 27 32  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 14  5  1  6  0  0  0
 15 10  1  6  0  0  0
 31 34  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0040293

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=C(O)C=C(C=C1O)C(=O)O[C@@H]1CC2=C(O)C=C(O)C=C2O[C@@H]1C1=CC(O)=C(O)C(O)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C23H20O11/c1-32-22-16(28)4-10(5-17(22)29)23(31)34-19-8-12-13(25)6-11(24)7-18(12)33-21(19)9-2-14(26)20(30)15(27)3-9/h2-7,19,21,24-30H,8H2,1H3/t19-,21-/m1/s1

> <INCHI_KEY>
BMJHAAZDURGGSC-TZIWHRDSSA-N

> <FORMULA>
C23H20O11

> <MOLECULAR_WEIGHT>
472.3983

> <EXACT_MASS>
472.100561482

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_AVERAGE_POLARIZABILITY>
45.41033715309534

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
2.65

> <JCHEM_LOGP>
3.2220396333333334

> <ALOGPS_LOGS>
-3.97

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.096847689458034

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.568664286798647

> <JCHEM_PKA_STRONGEST_BASIC>
-4.3575146761535235

> <JCHEM_POLAR_SURFACE_AREA>
186.36999999999998

> <JCHEM_REFRACTIVITY>
116.2276

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.10e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R,3R)-5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-3-yl 3,5-dihydroxy-4-methoxybenzoate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0040293
     RDKit          3D
(-)-Epigallocatechin 3-(4-methyl-gallate)
 54 57  0  0  0  0  0  0  0  0999 V2000
    6.3257   -1.7712   -3.8175 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1475   -1.8137   -2.4007 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0771   -1.1297   -1.8300 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1876    0.1823   -1.4170 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4339    0.8066   -1.5959 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1441    0.8765   -0.8517 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9221    0.2636   -0.6762 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8080    1.0016   -0.0741 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9954    2.1888    0.2710 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6107    0.3655    0.0864 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4739    1.0449    0.6584 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9041    0.4568    1.9758 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8074    1.4428    2.6058 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8033    1.5906    3.9679 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0085    0.8763    4.8485 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6784    2.5434    4.5022 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5027    3.2947    3.6945 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3670    4.2360    4.2229 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4715    3.1086    2.3128 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6138    2.1713    1.7620 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6096    2.0122    0.3839 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6470    1.1855   -0.2414 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3134   -0.0966   -0.5834 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9266   -0.7303   -1.7656 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5467   -1.9083   -2.0996 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2074   -2.5993   -3.2733 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5271   -2.4734   -1.3099 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1310   -3.6734   -1.6885 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9061   -1.8510   -0.1508 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8986   -2.4060    0.6659 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2897   -0.6576    0.2038 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7763   -1.0491   -1.0782 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8374   -1.7056   -1.6363 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6645   -3.0400   -2.0374 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1249   -1.0171   -4.0583 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4166   -1.4732   -4.3406 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7193   -2.7528   -4.1234 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2195    0.3293   -2.0051 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2637    1.9192   -0.5333 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1333    2.0956    0.9069 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0096    0.2721    2.5905 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4127   -0.5268    1.8664 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3586    0.1740    4.5500 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6679    2.6526    5.5733 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2996    4.0179    4.4937 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1343    3.7187    1.7177 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3206    1.6752   -1.2224 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1768   -0.3310   -2.4023 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4928   -2.2339   -3.8942 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8603   -4.1445   -2.5427 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1554   -1.9254    1.5116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6237   -0.1907    1.1211 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8028   -1.4936   -0.9233 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7832   -3.5078   -1.9196 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  4  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 14 16  1  0
 16 17  2  0
 17 18  1  0
 17 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 25 27  2  0
 27 28  1  0
 27 29  1  0
 29 30  1  0
 29 31  2  0
  7 32  1  0
 32 33  2  0
 33 34  1  0
 33  3  1  0
 22 11  1  0
 31 23  1  0
 20 13  1  0
  1 35  1  0
  1 36  1  0
  1 37  1  0
  5 38  1  0
  6 39  1  0
 11 40  1  1
 12 41  1  0
 12 42  1  0
 15 43  1  0
 16 44  1  0
 18 45  1  0
 19 46  1  0
 22 47  1  6
 24 48  1  0
 26 49  1  0
 28 50  1  0
 30 51  1  0
 31 52  1  0
 32 53  1  0
 34 54  1  0
M  END

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  O   UNK     0       5.335   4.562   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0       4.001   3.792   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.667   4.562   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.334   3.792   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.334   2.252   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.667   1.482   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.001   2.252   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       5.335   1.482   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0       2.667   6.102   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0       1.334  -0.828   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       1.334  -2.368   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      -0.000  -3.138   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0      -1.334   2.252   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0      -0.000   1.482   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -0.000  -0.058   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -1.334  -0.828   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -2.667  -0.058   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -2.667   1.482   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -4.001   2.252   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -5.335   1.482   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -5.335  -0.058   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -4.001  -0.828   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      -4.001  -2.368   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0      -6.668   2.252   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0       4.001  -5.448   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       5.335  -4.678   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       5.335  -3.138   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       4.001  -2.368   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       2.667  -3.138   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       2.667  -4.678   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0       6.668  -5.448   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0       6.668  -2.368   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0       4.001  -6.988   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0       8.002  -4.678   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    7                                                  
CONECT    3    2    4    9                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6   14                                                  
CONECT    6    5    7                                                       
CONECT    7    2    6    8                                                  
CONECT    8    7                                                            
CONECT    9    3                                                            
CONECT   10   11   15                                                       
CONECT   11   10   12   29                                                  
CONECT   12   11                                                            
CONECT   13   14   18                                                       
CONECT   14   13   15    5                                                  
CONECT   15   14   16   10                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18   22                                                  
CONECT   18   13   17   19                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21   24                                                  
CONECT   21   20   22                                                       
CONECT   22   17   21   23                                                  
CONECT   23   22                                                            
CONECT   24   20                                                            
CONECT   25   26   30   33                                                  
CONECT   26   25   27   31                                                  
CONECT   27   26   28   32                                                  
CONECT   28   27   29                                                       
CONECT   29   11   28   30                                                  
CONECT   30   25   29                                                       
CONECT   31   26   34                                                       
CONECT   32   27                                                            
CONECT   33   25                                                            
CONECT   34   31                                                            
MASTER        0    0    0    0    0    0    0    0   34    0   74    0
END

COMPND    HMDB0040293
HETATM    1  C1  UNL     1       6.326  -1.771  -3.817  1.00  0.00           C  
HETATM    2  O1  UNL     1       6.148  -1.814  -2.401  1.00  0.00           O  
HETATM    3  C2  UNL     1       5.077  -1.130  -1.830  1.00  0.00           C  
HETATM    4  C3  UNL     1       5.188   0.182  -1.417  1.00  0.00           C  
HETATM    5  O2  UNL     1       6.434   0.807  -1.596  1.00  0.00           O  
HETATM    6  C4  UNL     1       4.144   0.876  -0.852  1.00  0.00           C  
HETATM    7  C5  UNL     1       2.922   0.264  -0.676  1.00  0.00           C  
HETATM    8  C6  UNL     1       1.808   1.002  -0.074  1.00  0.00           C  
HETATM    9  O3  UNL     1       1.995   2.189   0.271  1.00  0.00           O  
HETATM   10  O4  UNL     1       0.611   0.365   0.086  1.00  0.00           O  
HETATM   11  C7  UNL     1      -0.474   1.045   0.658  1.00  0.00           C  
HETATM   12  C8  UNL     1      -0.904   0.457   1.976  1.00  0.00           C  
HETATM   13  C9  UNL     1      -1.807   1.443   2.606  1.00  0.00           C  
HETATM   14  C10 UNL     1      -1.803   1.591   3.968  1.00  0.00           C  
HETATM   15  O5  UNL     1      -1.008   0.876   4.848  1.00  0.00           O  
HETATM   16  C11 UNL     1      -2.678   2.543   4.502  1.00  0.00           C  
HETATM   17  C12 UNL     1      -3.503   3.295   3.695  1.00  0.00           C  
HETATM   18  O6  UNL     1      -4.367   4.236   4.223  1.00  0.00           O  
HETATM   19  C13 UNL     1      -3.472   3.109   2.313  1.00  0.00           C  
HETATM   20  C14 UNL     1      -2.614   2.171   1.762  1.00  0.00           C  
HETATM   21  O7  UNL     1      -2.610   2.012   0.384  1.00  0.00           O  
HETATM   22  C15 UNL     1      -1.647   1.185  -0.241  1.00  0.00           C  
HETATM   23  C16 UNL     1      -2.313  -0.097  -0.583  1.00  0.00           C  
HETATM   24  C17 UNL     1      -1.927  -0.730  -1.766  1.00  0.00           C  
HETATM   25  C18 UNL     1      -2.547  -1.908  -2.100  1.00  0.00           C  
HETATM   26  O8  UNL     1      -2.207  -2.599  -3.273  1.00  0.00           O  
HETATM   27  C19 UNL     1      -3.527  -2.473  -1.310  1.00  0.00           C  
HETATM   28  O9  UNL     1      -4.131  -3.673  -1.688  1.00  0.00           O  
HETATM   29  C20 UNL     1      -3.906  -1.851  -0.151  1.00  0.00           C  
HETATM   30  O10 UNL     1      -4.899  -2.406   0.666  1.00  0.00           O  
HETATM   31  C21 UNL     1      -3.290  -0.658   0.204  1.00  0.00           C  
HETATM   32  C22 UNL     1       2.776  -1.049  -1.078  1.00  0.00           C  
HETATM   33  C23 UNL     1       3.837  -1.706  -1.636  1.00  0.00           C  
HETATM   34  O11 UNL     1       3.665  -3.040  -2.037  1.00  0.00           O  
HETATM   35  H1  UNL     1       7.125  -1.017  -4.058  1.00  0.00           H  
HETATM   36  H2  UNL     1       5.417  -1.473  -4.341  1.00  0.00           H  
HETATM   37  H3  UNL     1       6.719  -2.753  -4.123  1.00  0.00           H  
HETATM   38  H4  UNL     1       7.220   0.329  -2.005  1.00  0.00           H  
HETATM   39  H5  UNL     1       4.264   1.919  -0.533  1.00  0.00           H  
HETATM   40  H6  UNL     1      -0.133   2.096   0.907  1.00  0.00           H  
HETATM   41  H7  UNL     1       0.010   0.272   2.590  1.00  0.00           H  
HETATM   42  H8  UNL     1      -1.413  -0.527   1.866  1.00  0.00           H  
HETATM   43  H9  UNL     1      -0.359   0.174   4.550  1.00  0.00           H  
HETATM   44  H10 UNL     1      -2.668   2.653   5.573  1.00  0.00           H  
HETATM   45  H11 UNL     1      -5.300   4.018   4.494  1.00  0.00           H  
HETATM   46  H12 UNL     1      -4.134   3.719   1.718  1.00  0.00           H  
HETATM   47  H13 UNL     1      -1.321   1.675  -1.222  1.00  0.00           H  
HETATM   48  H14 UNL     1      -1.177  -0.331  -2.402  1.00  0.00           H  
HETATM   49  H15 UNL     1      -1.493  -2.234  -3.894  1.00  0.00           H  
HETATM   50  H16 UNL     1      -3.860  -4.145  -2.543  1.00  0.00           H  
HETATM   51  H17 UNL     1      -5.155  -1.925   1.512  1.00  0.00           H  
HETATM   52  H18 UNL     1      -3.624  -0.191   1.121  1.00  0.00           H  
HETATM   53  H19 UNL     1       1.803  -1.494  -0.923  1.00  0.00           H  
HETATM   54  H20 UNL     1       2.783  -3.508  -1.920  1.00  0.00           H  
CONECT    1    2   35   36   37
CONECT    2    3
CONECT    3    4    4   33
CONECT    4    5    6
CONECT    5   38
CONECT    6    7    7   39
CONECT    7    8   32
CONECT    8    9    9   10
CONECT   10   11
CONECT   11   12   22   40
CONECT   12   13   41   42
CONECT   13   14   14   20
CONECT   14   15   16
CONECT   15   43
CONECT   16   17   17   44
CONECT   17   18   19
CONECT   18   45
CONECT   19   20   20   46
CONECT   20   21
CONECT   21   22
CONECT   22   23   47
CONECT   23   24   24   31
CONECT   24   25   48
CONECT   25   26   27   27
CONECT   26   49
CONECT   27   28   29
CONECT   28   50
CONECT   29   30   31   31
CONECT   30   51
CONECT   31   52
CONECT   32   33   33   53
CONECT   33   34
CONECT   34   54
END

HMDB0040293
     RDKit          3D
(-)-Epigallocatechin 3-(4-methyl-gallate)
 54 57  0  0  0  0  0  0  0  0999 V2000
    6.3257   -1.7712   -3.8175 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1475   -1.8137   -2.4007 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0771   -1.1297   -1.8300 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1876    0.1823   -1.4170 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4339    0.8066   -1.5959 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1441    0.8765   -0.8517 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9221    0.2636   -0.6762 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8080    1.0016   -0.0741 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9954    2.1888    0.2710 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6107    0.3655    0.0864 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4739    1.0449    0.6584 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9041    0.4568    1.9758 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8074    1.4428    2.6058 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8033    1.5906    3.9679 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0085    0.8763    4.8485 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6784    2.5434    4.5022 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5027    3.2947    3.6945 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3670    4.2360    4.2229 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4715    3.1086    2.3128 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6138    2.1713    1.7620 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6096    2.0122    0.3839 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6470    1.1855   -0.2414 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3134   -0.0966   -0.5834 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9266   -0.7303   -1.7656 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5467   -1.9083   -2.0996 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2074   -2.5993   -3.2733 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5271   -2.4734   -1.3099 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1310   -3.6734   -1.6885 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9061   -1.8510   -0.1508 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8986   -2.4060    0.6659 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2897   -0.6576    0.2038 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7763   -1.0491   -1.0782 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8374   -1.7056   -1.6363 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6645   -3.0400   -2.0374 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1249   -1.0171   -4.0583 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4166   -1.4732   -4.3406 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7193   -2.7528   -4.1234 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2195    0.3293   -2.0051 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2637    1.9192   -0.5333 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1333    2.0956    0.9069 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0096    0.2721    2.5905 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4127   -0.5268    1.8664 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3586    0.1740    4.5500 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6679    2.6526    5.5733 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2996    4.0179    4.4937 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1343    3.7187    1.7177 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3206    1.6752   -1.2224 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1768   -0.3310   -2.4023 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4928   -2.2339   -3.8942 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8603   -4.1445   -2.5427 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1554   -1.9254    1.5116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6237   -0.1907    1.1211 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8028   -1.4936   -0.9233 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7832   -3.5078   -1.9196 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  4  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 14 16  1  0
 16 17  2  0
 17 18  1  0
 17 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 25 27  2  0
 27 28  1  0
 27 29  1  0
 29 30  1  0
 29 31  2  0
  7 32  1  0
 32 33  2  0
 33 34  1  0
 33  3  1  0
 22 11  1  0
 31 23  1  0
 20 13  1  0
  1 35  1  0
  1 36  1  0
  1 37  1  0
  5 38  1  0
  6 39  1  0
 11 40  1  1
 12 41  1  0
 12 42  1  0
 15 43  1  0
 16 44  1  0
 18 45  1  0
 19 46  1  0
 22 47  1  6
 24 48  1  0
 26 49  1  0
 28 50  1  0
 30 51  1  0
 31 52  1  0
 32 53  1  0
 34 54  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
(-)-Epigallocatechin 3-(4-methyl-gallic acid)	Generator
3-O-(4-O-Methylgalloyl)epigallocatechin	HMDB
4"-methyl-(-)-epigallocatechin 3-gallate	HMDB
4''-O-Methylepigallocatechin 3-O-gallate	HMDB
Epigallocatechin 3-(4-methylgallate)	HMDB
Epigallocatechin 3-O-(4-methylgallate)	HMDB
(2R,3R)-5,7-Dihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-3-yl 3,5-dihydroxy-4-methoxybenzoic acid	Generator
Epigallocatechin 3-(4-methylgallic acid)	Generator

Chemical Formula

C₂₃H₂₀O₁₁

Average Molecular Weight

472.3983

Monoisotopic Molecular Weight

472.100561482

IUPAC Name

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

Traditional Name

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

CAS Registry Number

Not Available

SMILES

COC1=C(O)C=C(C=C1O)C(=O)O[C@@H]1CC2=C(O)C=C(O)C=C2O[C@@H]1C1=CC(O)=C(O)C(O)=C1

InChI Identifier

InChI=1S/C23H20O11/c1-32-22-16(28)4-10(5-17(22)29)23(31)34-19-8-12-13(25)6-11(24)7-18(12)33-21(19)9-2-14(26)20(30)15(27)3-9/h2-7,19,21,24-30H,8H2,1H3/t19-,21-/m1/s1

InChI Key

BMJHAAZDURGGSC-TZIWHRDSSA-N

Chemical Taxonomy

Description

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

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Flavonoids

Sub Class

Flavans

Direct Parent

Catechin gallates

Alternative Parents

Substituents

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

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Membrane (HMDB: HMDB0040293)

Membrane (HMDB: HMDB0040293)
Cell membrane (HMDB: HMDB0040293)

Biofluid or Excreta

Non-excretory biofluid

Blood (PMID: 12184788)

Excreta

Urine (PMID: 12184788)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0040293)

Source

Exogenous

Food

Food (HMDB: HMDB0040293)

Tea

Endogenous

Plant

Plant (HMDB: HMDB0040293)

Not Available

Nutrient (HMDB: HMDB0040293)

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	0.051 g/L	ALOGPS
logP	2.65	ALOGPS
logP	3.22	ChemAxon
logS	-4	ALOGPS
pKa (Strongest Acidic)	8.57	ChemAxon
pKa (Strongest Basic)	-4.4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	186.37 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	116.23 m³·mol⁻¹	ChemAxon
Polarizability	45.41 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]+	210.757	31661259
DarkChem	[M-H]-	206.667	31661259
DeepCCS	[M+H]+	206.045	30932474
DeepCCS	[M-H]-	203.689	30932474
DeepCCS	[M-2H]-	236.931	30932474
DeepCCS	[M+Na]+	211.958	30932474
AllCCS	[M+H]+	209.1	32859911
AllCCS	[M+H-H2O]+	206.8	32859911
AllCCS	[M+NH4]+	211.2	32859911
AllCCS	[M+Na]+	211.8	32859911
AllCCS	[M-H]-	205.8	32859911
AllCCS	[M+Na-2H]-	206.0	32859911
AllCCS	[M+HCOO]-	206.4	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
(-)-Epigallocatechin 3-(4-methyl-gallate)	COC1=C(O)C=C(C=C1O)C(=O)O[C@@H]1CC2=C(O)C=C(O)C=C2O[C@@H]1C1=CC(O)=C(O)C(O)=C1	6699.3	Standard polar	33892256
(-)-Epigallocatechin 3-(4-methyl-gallate)	COC1=C(O)C=C(C=C1O)C(=O)O[C@@H]1CC2=C(O)C=C(O)C=C2O[C@@H]1C1=CC(O)=C(O)C(O)=C1	4333.0	Standard non polar	33892256
(-)-Epigallocatechin 3-(4-methyl-gallate)	COC1=C(O)C=C(C=C1O)C(=O)O[C@@H]1CC2=C(O)C=C(O)C=C2O[C@@H]1C1=CC(O)=C(O)C(O)=C1	4599.0	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
(-)-Epigallocatechin 3-(4-methyl-gallate),1TMS,isomer #1	COC1=C(O)C=C(C(=O)O[C@@H]2CC3=C(O)C=C(O)C=C3O[C@@H]2C2=CC(O)=C(O)C(O)=C2)C=C1O[Si](C)(C)C	4492.5	Semi standard non polar	33892256
(-)-Epigallocatechin 3-(4-methyl-gallate),1TMS,isomer #2	COC1=C(O)C=C(C(=O)O[C@@H]2CC3=C(C=C(O)C=C3O[Si](C)(C)C)O[C@@H]2C2=CC(O)=C(O)C(O)=C2)C=C1O	4478.1	Semi standard non polar	33892256
(-)-Epigallocatechin 3-(4-methyl-gallate),1TMS,isomer #3	COC1=C(O)C=C(C(=O)O[C@@H]2CC3=C(O)C=C(O[Si](C)(C)C)C=C3O[C@@H]2C2=CC(O)=C(O)C(O)=C2)C=C1O	4544.0	Semi standard non polar	33892256
(-)-Epigallocatechin 3-(4-methyl-gallate),1TMS,isomer #4	COC1=C(O)C=C(C(=O)O[C@@H]2CC3=C(O)C=C(O)C=C3O[C@@H]2C2=CC(O)=C(O)C(O[Si](C)(C)C)=C2)C=C1O	4538.6	Semi standard non polar	33892256
(-)-Epigallocatechin 3-(4-methyl-gallate),1TMS,isomer #5	COC1=C(O)C=C(C(=O)O[C@@H]2CC3=C(O)C=C(O)C=C3O[C@@H]2C2=CC(O)=C(O[Si](C)(C)C)C(O)=C2)C=C1O	4553.2	Semi standard non polar	33892256
(-)-Epigallocatechin 3-(4-methyl-gallate),2TMS,isomer #1	COC1=C(O[Si](C)(C)C)C=C(C(=O)O[C@@H]2CC3=C(O)C=C(O)C=C3O[C@@H]2C2=CC(O)=C(O)C(O)=C2)C=C1O[Si](C)(C)C	4350.8	Semi standard non polar	33892256
(-)-Epigallocatechin 3-(4-methyl-gallate),2TMS,isomer #10	COC1=C(O)C=C(C(=O)O[C@@H]2CC3=C(O)C=C(O[Si](C)(C)C)C=C3O[C@@H]2C2=CC(O)=C(O[Si](C)(C)C)C(O)=C2)C=C1O	4328.1	Semi standard non polar	33892256
(-)-Epigallocatechin 3-(4-methyl-gallate),2TMS,isomer #11	COC1=C(O)C=C(C(=O)O[C@@H]2CC3=C(O)C=C(O)C=C3O[C@@H]2C2=CC(O[Si](C)(C)C)=C(O)C(O[Si](C)(C)C)=C2)C=C1O	4384.3	Semi standard non polar	33892256
(-)-Epigallocatechin 3-(4-methyl-gallate),2TMS,isomer #12	COC1=C(O)C=C(C(=O)O[C@@H]2CC3=C(O)C=C(O)C=C3O[C@@H]2C2=CC(O)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)C=C1O	4348.1	Semi standard non polar	33892256
(-)-Epigallocatechin 3-(4-methyl-gallate),2TMS,isomer #2	COC1=C(O)C=C(C(=O)O[C@@H]2CC3=C(C=C(O)C=C3O[Si](C)(C)C)O[C@@H]2C2=CC(O)=C(O)C(O)=C2)C=C1O[Si](C)(C)C	4297.4	Semi standard non polar	33892256
(-)-Epigallocatechin 3-(4-methyl-gallate),2TMS,isomer #3	COC1=C(O)C=C(C(=O)O[C@@H]2CC3=C(O)C=C(O[Si](C)(C)C)C=C3O[C@@H]2C2=CC(O)=C(O)C(O)=C2)C=C1O[Si](C)(C)C	4330.2	Semi standard non polar	33892256
(-)-Epigallocatechin 3-(4-methyl-gallate),2TMS,isomer #4	COC1=C(O)C=C(C(=O)O[C@@H]2CC3=C(O)C=C(O)C=C3O[C@@H]2C2=CC(O)=C(O)C(O[Si](C)(C)C)=C2)C=C1O[Si](C)(C)C	4350.6	Semi standard non polar	33892256
(-)-Epigallocatechin 3-(4-methyl-gallate),2TMS,isomer #5	COC1=C(O)C=C(C(=O)O[C@@H]2CC3=C(O)C=C(O)C=C3O[C@@H]2C2=CC(O)=C(O[Si](C)(C)C)C(O)=C2)C=C1O[Si](C)(C)C	4381.0	Semi standard non polar	33892256
(-)-Epigallocatechin 3-(4-methyl-gallate),2TMS,isomer #6	COC1=C(O)C=C(C(=O)O[C@@H]2CC3=C(C=C(O[Si](C)(C)C)C=C3O[Si](C)(C)C)O[C@@H]2C2=CC(O)=C(O)C(O)=C2)C=C1O	4239.0	Semi standard non polar	33892256
(-)-Epigallocatechin 3-(4-methyl-gallate),2TMS,isomer #7	COC1=C(O)C=C(C(=O)O[C@@H]2CC3=C(C=C(O)C=C3O[Si](C)(C)C)O[C@@H]2C2=CC(O)=C(O)C(O[Si](C)(C)C)=C2)C=C1O	4272.8	Semi standard non polar	33892256
(-)-Epigallocatechin 3-(4-methyl-gallate),2TMS,isomer #8	COC1=C(O)C=C(C(=O)O[C@@H]2CC3=C(C=C(O)C=C3O[Si](C)(C)C)O[C@@H]2C2=CC(O)=C(O[Si](C)(C)C)C(O)=C2)C=C1O	4274.0	Semi standard non polar	33892256
(-)-Epigallocatechin 3-(4-methyl-gallate),2TMS,isomer #9	COC1=C(O)C=C(C(=O)O[C@@H]2CC3=C(O)C=C(O[Si](C)(C)C)C=C3O[C@@H]2C2=CC(O)=C(O)C(O[Si](C)(C)C)=C2)C=C1O	4286.3	Semi standard non polar	33892256
(-)-Epigallocatechin 3-(4-methyl-gallate),3TMS,isomer #1	COC1=C(O[Si](C)(C)C)C=C(C(=O)O[C@@H]2CC3=C(C=C(O)C=C3O[Si](C)(C)C)O[C@@H]2C2=CC(O)=C(O)C(O)=C2)C=C1O[Si](C)(C)C	4222.7	Semi standard non polar	33892256
(-)-Epigallocatechin 3-(4-methyl-gallate),3TMS,isomer #10	COC1=C(O)C=C(C(=O)O[C@@H]2CC3=C(O)C=C(O)C=C3O[C@@H]2C2=CC(O[Si](C)(C)C)=C(O)C(O[Si](C)(C)C)=C2)C=C1O[Si](C)(C)C	4176.4	Semi standard non polar	33892256
(-)-Epigallocatechin 3-(4-methyl-gallate),3TMS,isomer #11	COC1=C(O)C=C(C(=O)O[C@@H]2CC3=C(O)C=C(O)C=C3O[C@@H]2C2=CC(O)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)C=C1O[Si](C)(C)C	4160.5	Semi standard non polar	33892256
(-)-Epigallocatechin 3-(4-methyl-gallate),3TMS,isomer #12	COC1=C(O)C=C(C(=O)O[C@@H]2CC3=C(C=C(O[Si](C)(C)C)C=C3O[Si](C)(C)C)O[C@@H]2C2=CC(O)=C(O)C(O[Si](C)(C)C)=C2)C=C1O	4015.9	Semi standard non polar	33892256
(-)-Epigallocatechin 3-(4-methyl-gallate),3TMS,isomer #13	COC1=C(O)C=C(C(=O)O[C@@H]2CC3=C(C=C(O[Si](C)(C)C)C=C3O[Si](C)(C)C)O[C@@H]2C2=CC(O)=C(O[Si](C)(C)C)C(O)=C2)C=C1O	4114.0	Semi standard non polar	33892256
(-)-Epigallocatechin 3-(4-methyl-gallate),3TMS,isomer #14	COC1=C(O)C=C(C(=O)O[C@@H]2CC3=C(C=C(O)C=C3O[Si](C)(C)C)O[C@@H]2C2=CC(O[Si](C)(C)C)=C(O)C(O[Si](C)(C)C)=C2)C=C1O	4069.8	Semi standard non polar	33892256
(-)-Epigallocatechin 3-(4-methyl-gallate),3TMS,isomer #15	COC1=C(O)C=C(C(=O)O[C@@H]2CC3=C(C=C(O)C=C3O[Si](C)(C)C)O[C@@H]2C2=CC(O)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)C=C1O	4055.1	Semi standard non polar	33892256
(-)-Epigallocatechin 3-(4-methyl-gallate),3TMS,isomer #16	COC1=C(O)C=C(C(=O)O[C@@H]2CC3=C(O)C=C(O[Si](C)(C)C)C=C3O[C@@H]2C2=CC(O[Si](C)(C)C)=C(O)C(O[Si](C)(C)C)=C2)C=C1O	4124.2	Semi standard non polar	33892256
(-)-Epigallocatechin 3-(4-methyl-gallate),3TMS,isomer #17	COC1=C(O)C=C(C(=O)O[C@@H]2CC3=C(O)C=C(O[Si](C)(C)C)C=C3O[C@@H]2C2=CC(O)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)C=C1O	4107.6	Semi standard non polar	33892256
(-)-Epigallocatechin 3-(4-methyl-gallate),3TMS,isomer #18	COC1=C(O)C=C(C(=O)O[C@@H]2CC3=C(O)C=C(O)C=C3O[C@@H]2C2=CC(O[Si](C)(C)C)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)C=C1O	4140.1	Semi standard non polar	33892256
(-)-Epigallocatechin 3-(4-methyl-gallate),3TMS,isomer #2	COC1=C(O[Si](C)(C)C)C=C(C(=O)O[C@@H]2CC3=C(O)C=C(O[Si](C)(C)C)C=C3O[C@@H]2C2=CC(O)=C(O)C(O)=C2)C=C1O[Si](C)(C)C	4248.1	Semi standard non polar	33892256
(-)-Epigallocatechin 3-(4-methyl-gallate),3TMS,isomer #3	COC1=C(O[Si](C)(C)C)C=C(C(=O)O[C@@H]2CC3=C(O)C=C(O)C=C3O[C@@H]2C2=CC(O)=C(O)C(O[Si](C)(C)C)=C2)C=C1O[Si](C)(C)C	4233.5	Semi standard non polar	33892256
(-)-Epigallocatechin 3-(4-methyl-gallate),3TMS,isomer #4	COC1=C(O[Si](C)(C)C)C=C(C(=O)O[C@@H]2CC3=C(O)C=C(O)C=C3O[C@@H]2C2=CC(O)=C(O[Si](C)(C)C)C(O)=C2)C=C1O[Si](C)(C)C	4191.4	Semi standard non polar	33892256
(-)-Epigallocatechin 3-(4-methyl-gallate),3TMS,isomer #5	COC1=C(O)C=C(C(=O)O[C@@H]2CC3=C(C=C(O[Si](C)(C)C)C=C3O[Si](C)(C)C)O[C@@H]2C2=CC(O)=C(O)C(O)=C2)C=C1O[Si](C)(C)C	4130.0	Semi standard non polar	33892256
(-)-Epigallocatechin 3-(4-methyl-gallate),3TMS,isomer #6	COC1=C(O)C=C(C(=O)O[C@@H]2CC3=C(C=C(O)C=C3O[Si](C)(C)C)O[C@@H]2C2=CC(O)=C(O)C(O[Si](C)(C)C)=C2)C=C1O[Si](C)(C)C	4114.7	Semi standard non polar	33892256
(-)-Epigallocatechin 3-(4-methyl-gallate),3TMS,isomer #7	COC1=C(O)C=C(C(=O)O[C@@H]2CC3=C(C=C(O)C=C3O[Si](C)(C)C)O[C@@H]2C2=CC(O)=C(O[Si](C)(C)C)C(O)=C2)C=C1O[Si](C)(C)C	4071.9	Semi standard non polar	33892256
(-)-Epigallocatechin 3-(4-methyl-gallate),3TMS,isomer #8	COC1=C(O)C=C(C(=O)O[C@@H]2CC3=C(O)C=C(O[Si](C)(C)C)C=C3O[C@@H]2C2=CC(O)=C(O)C(O[Si](C)(C)C)=C2)C=C1O[Si](C)(C)C	4107.3	Semi standard non polar	33892256
(-)-Epigallocatechin 3-(4-methyl-gallate),3TMS,isomer #9	COC1=C(O)C=C(C(=O)O[C@@H]2CC3=C(O)C=C(O[Si](C)(C)C)C=C3O[C@@H]2C2=CC(O)=C(O[Si](C)(C)C)C(O)=C2)C=C1O[Si](C)(C)C	4113.6	Semi standard non polar	33892256
(-)-Epigallocatechin 3-(4-methyl-gallate),4TMS,isomer #1	COC1=C(O[Si](C)(C)C)C=C(C(=O)O[C@@H]2CC3=C(C=C(O[Si](C)(C)C)C=C3O[Si](C)(C)C)O[C@@H]2C2=CC(O)=C(O)C(O)=C2)C=C1O[Si](C)(C)C	4075.6	Semi standard non polar	33892256
(-)-Epigallocatechin 3-(4-methyl-gallate),4TMS,isomer #10	COC1=C(O)C=C(C(=O)O[C@@H]2CC3=C(C=C(O)C=C3O[Si](C)(C)C)O[C@@H]2C2=CC(O[Si](C)(C)C)=C(O)C(O[Si](C)(C)C)=C2)C=C1O[Si](C)(C)C	3978.5	Semi standard non polar	33892256
(-)-Epigallocatechin 3-(4-methyl-gallate),4TMS,isomer #11	COC1=C(O)C=C(C(=O)O[C@@H]2CC3=C(C=C(O)C=C3O[Si](C)(C)C)O[C@@H]2C2=CC(O)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)C=C1O[Si](C)(C)C	3974.3	Semi standard non polar	33892256
(-)-Epigallocatechin 3-(4-methyl-gallate),4TMS,isomer #12	COC1=C(O)C=C(C(=O)O[C@@H]2CC3=C(O)C=C(O[Si](C)(C)C)C=C3O[C@@H]2C2=CC(O[Si](C)(C)C)=C(O)C(O[Si](C)(C)C)=C2)C=C1O[Si](C)(C)C	4022.7	Semi standard non polar	33892256
(-)-Epigallocatechin 3-(4-methyl-gallate),4TMS,isomer #13	COC1=C(O)C=C(C(=O)O[C@@H]2CC3=C(O)C=C(O[Si](C)(C)C)C=C3O[C@@H]2C2=CC(O)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)C=C1O[Si](C)(C)C	4016.2	Semi standard non polar	33892256
(-)-Epigallocatechin 3-(4-methyl-gallate),4TMS,isomer #14	COC1=C(O)C=C(C(=O)O[C@@H]2CC3=C(O)C=C(O)C=C3O[C@@H]2C2=CC(O[Si](C)(C)C)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)C=C1O[Si](C)(C)C	4056.7	Semi standard non polar	33892256
(-)-Epigallocatechin 3-(4-methyl-gallate),4TMS,isomer #15	COC1=C(O)C=C(C(=O)O[C@@H]2CC3=C(C=C(O[Si](C)(C)C)C=C3O[Si](C)(C)C)O[C@@H]2C2=CC(O[Si](C)(C)C)=C(O)C(O[Si](C)(C)C)=C2)C=C1O	4047.5	Semi standard non polar	33892256
(-)-Epigallocatechin 3-(4-methyl-gallate),4TMS,isomer #16	COC1=C(O)C=C(C(=O)O[C@@H]2CC3=C(C=C(O[Si](C)(C)C)C=C3O[Si](C)(C)C)O[C@@H]2C2=CC(O)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)C=C1O	4035.0	Semi standard non polar	33892256
(-)-Epigallocatechin 3-(4-methyl-gallate),4TMS,isomer #17	COC1=C(O)C=C(C(=O)O[C@@H]2CC3=C(C=C(O)C=C3O[Si](C)(C)C)O[C@@H]2C2=CC(O[Si](C)(C)C)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)C=C1O	3990.2	Semi standard non polar	33892256
(-)-Epigallocatechin 3-(4-methyl-gallate),4TMS,isomer #18	COC1=C(O)C=C(C(=O)O[C@@H]2CC3=C(O)C=C(O[Si](C)(C)C)C=C3O[C@@H]2C2=CC(O[Si](C)(C)C)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)C=C1O	4042.5	Semi standard non polar	33892256
(-)-Epigallocatechin 3-(4-methyl-gallate),4TMS,isomer #2	COC1=C(O[Si](C)(C)C)C=C(C(=O)O[C@@H]2CC3=C(C=C(O)C=C3O[Si](C)(C)C)O[C@@H]2C2=CC(O)=C(O)C(O[Si](C)(C)C)=C2)C=C1O[Si](C)(C)C	4022.6	Semi standard non polar	33892256
(-)-Epigallocatechin 3-(4-methyl-gallate),4TMS,isomer #3	COC1=C(O[Si](C)(C)C)C=C(C(=O)O[C@@H]2CC3=C(C=C(O)C=C3O[Si](C)(C)C)O[C@@H]2C2=CC(O)=C(O[Si](C)(C)C)C(O)=C2)C=C1O[Si](C)(C)C	3992.8	Semi standard non polar	33892256
(-)-Epigallocatechin 3-(4-methyl-gallate),4TMS,isomer #4	COC1=C(O[Si](C)(C)C)C=C(C(=O)O[C@@H]2CC3=C(O)C=C(O[Si](C)(C)C)C=C3O[C@@H]2C2=CC(O)=C(O)C(O[Si](C)(C)C)=C2)C=C1O[Si](C)(C)C	4021.8	Semi standard non polar	33892256
(-)-Epigallocatechin 3-(4-methyl-gallate),4TMS,isomer #5	COC1=C(O[Si](C)(C)C)C=C(C(=O)O[C@@H]2CC3=C(O)C=C(O[Si](C)(C)C)C=C3O[C@@H]2C2=CC(O)=C(O[Si](C)(C)C)C(O)=C2)C=C1O[Si](C)(C)C	4036.8	Semi standard non polar	33892256
(-)-Epigallocatechin 3-(4-methyl-gallate),4TMS,isomer #6	COC1=C(O[Si](C)(C)C)C=C(C(=O)O[C@@H]2CC3=C(O)C=C(O)C=C3O[C@@H]2C2=CC(O[Si](C)(C)C)=C(O)C(O[Si](C)(C)C)=C2)C=C1O[Si](C)(C)C	4065.2	Semi standard non polar	33892256
(-)-Epigallocatechin 3-(4-methyl-gallate),4TMS,isomer #7	COC1=C(O[Si](C)(C)C)C=C(C(=O)O[C@@H]2CC3=C(O)C=C(O)C=C3O[C@@H]2C2=CC(O)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)C=C1O[Si](C)(C)C	4058.1	Semi standard non polar	33892256
(-)-Epigallocatechin 3-(4-methyl-gallate),4TMS,isomer #8	COC1=C(O)C=C(C(=O)O[C@@H]2CC3=C(C=C(O[Si](C)(C)C)C=C3O[Si](C)(C)C)O[C@@H]2C2=CC(O)=C(O)C(O[Si](C)(C)C)=C2)C=C1O[Si](C)(C)C	3948.5	Semi standard non polar	33892256
(-)-Epigallocatechin 3-(4-methyl-gallate),4TMS,isomer #9	COC1=C(O)C=C(C(=O)O[C@@H]2CC3=C(C=C(O[Si](C)(C)C)C=C3O[Si](C)(C)C)O[C@@H]2C2=CC(O)=C(O[Si](C)(C)C)C(O)=C2)C=C1O[Si](C)(C)C	4034.1	Semi standard non polar	33892256
(-)-Epigallocatechin 3-(4-methyl-gallate),5TMS,isomer #1	COC1=C(O[Si](C)(C)C)C=C(C(=O)O[C@@H]2CC3=C(C=C(O[Si](C)(C)C)C=C3O[Si](C)(C)C)O[C@@H]2C2=CC(O)=C(O)C(O[Si](C)(C)C)=C2)C=C1O[Si](C)(C)C	3966.8	Semi standard non polar	33892256
(-)-Epigallocatechin 3-(4-methyl-gallate),5TMS,isomer #10	COC1=C(O)C=C(C(=O)O[C@@H]2CC3=C(C=C(O)C=C3O[Si](C)(C)C)O[C@@H]2C2=CC(O[Si](C)(C)C)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)C=C1O[Si](C)(C)C	3987.0	Semi standard non polar	33892256
(-)-Epigallocatechin 3-(4-methyl-gallate),5TMS,isomer #11	COC1=C(O)C=C(C(=O)O[C@@H]2CC3=C(O)C=C(O[Si](C)(C)C)C=C3O[C@@H]2C2=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	4011.1	Semi standard non polar	33892256
(-)-Epigallocatechin 3-(4-methyl-gallate),5TMS,isomer #12	COC1=C(O)C=C(C(=O)O[C@@H]2CC3=C(C=C(O[Si](C)(C)C)C=C3O[Si](C)(C)C)O[C@@H]2C2=CC(O[Si](C)(C)C)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)C=C1O	4032.9	Semi standard non polar	33892256
(-)-Epigallocatechin 3-(4-methyl-gallate),5TMS,isomer #2	COC1=C(O[Si](C)(C)C)C=C(C(=O)O[C@@H]2CC3=C(C=C(O[Si](C)(C)C)C=C3O[Si](C)(C)C)O[C@@H]2C2=CC(O)=C(O[Si](C)(C)C)C(O)=C2)C=C1O[Si](C)(C)C	4008.7	Semi standard non polar	33892256
(-)-Epigallocatechin 3-(4-methyl-gallate),5TMS,isomer #3	COC1=C(O[Si](C)(C)C)C=C(C(=O)O[C@@H]2CC3=C(C=C(O)C=C3O[Si](C)(C)C)O[C@@H]2C2=CC(O[Si](C)(C)C)=C(O)C(O[Si](C)(C)C)=C2)C=C1O[Si](C)(C)C	3977.1	Semi standard non polar	33892256
(-)-Epigallocatechin 3-(4-methyl-gallate),5TMS,isomer #4	COC1=C(O[Si](C)(C)C)C=C(C(=O)O[C@@H]2CC3=C(C=C(O)C=C3O[Si](C)(C)C)O[C@@H]2C2=CC(O)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)C=C1O[Si](C)(C)C	3973.4	Semi standard non polar	33892256
(-)-Epigallocatechin 3-(4-methyl-gallate),5TMS,isomer #5	COC1=C(O[Si](C)(C)C)C=C(C(=O)O[C@@H]2CC3=C(O)C=C(O[Si](C)(C)C)C=C3O[C@@H]2C2=CC(O[Si](C)(C)C)=C(O)C(O[Si](C)(C)C)=C2)C=C1O[Si](C)(C)C	3998.6	Semi standard non polar	33892256
(-)-Epigallocatechin 3-(4-methyl-gallate),5TMS,isomer #6	COC1=C(O[Si](C)(C)C)C=C(C(=O)O[C@@H]2CC3=C(O)C=C(O[Si](C)(C)C)C=C3O[C@@H]2C2=CC(O)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)C=C1O[Si](C)(C)C	3991.8	Semi standard non polar	33892256
(-)-Epigallocatechin 3-(4-methyl-gallate),5TMS,isomer #7	COC1=C(O[Si](C)(C)C)C=C(C(=O)O[C@@H]2CC3=C(O)C=C(O)C=C3O[C@@H]2C2=CC(O[Si](C)(C)C)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)C=C1O[Si](C)(C)C	4028.7	Semi standard non polar	33892256
(-)-Epigallocatechin 3-(4-methyl-gallate),5TMS,isomer #8	COC1=C(O)C=C(C(=O)O[C@@H]2CC3=C(C=C(O[Si](C)(C)C)C=C3O[Si](C)(C)C)O[C@@H]2C2=CC(O[Si](C)(C)C)=C(O)C(O[Si](C)(C)C)=C2)C=C1O[Si](C)(C)C	4001.3	Semi standard non polar	33892256
(-)-Epigallocatechin 3-(4-methyl-gallate),5TMS,isomer #9	COC1=C(O)C=C(C(=O)O[C@@H]2CC3=C(C=C(O[Si](C)(C)C)C=C3O[Si](C)(C)C)O[C@@H]2C2=CC(O)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)C=C1O[Si](C)(C)C	3994.1	Semi standard non polar	33892256
(-)-Epigallocatechin 3-(4-methyl-gallate),1TBDMS,isomer #1	COC1=C(O)C=C(C(=O)O[C@@H]2CC3=C(O)C=C(O)C=C3O[C@@H]2C2=CC(O)=C(O)C(O)=C2)C=C1O[Si](C)(C)C(C)(C)C	4797.5	Semi standard non polar	33892256
(-)-Epigallocatechin 3-(4-methyl-gallate),1TBDMS,isomer #2	COC1=C(O)C=C(C(=O)O[C@@H]2CC3=C(C=C(O)C=C3O[Si](C)(C)C(C)(C)C)O[C@@H]2C2=CC(O)=C(O)C(O)=C2)C=C1O	4765.1	Semi standard non polar	33892256
(-)-Epigallocatechin 3-(4-methyl-gallate),1TBDMS,isomer #3	COC1=C(O)C=C(C(=O)O[C@@H]2CC3=C(O)C=C(O[Si](C)(C)C(C)(C)C)C=C3O[C@@H]2C2=CC(O)=C(O)C(O)=C2)C=C1O	4811.4	Semi standard non polar	33892256
(-)-Epigallocatechin 3-(4-methyl-gallate),1TBDMS,isomer #4	COC1=C(O)C=C(C(=O)O[C@@H]2CC3=C(O)C=C(O)C=C3O[C@@H]2C2=CC(O)=C(O)C(O[Si](C)(C)C(C)(C)C)=C2)C=C1O	4859.5	Semi standard non polar	33892256
(-)-Epigallocatechin 3-(4-methyl-gallate),1TBDMS,isomer #5	COC1=C(O)C=C(C(=O)O[C@@H]2CC3=C(O)C=C(O)C=C3O[C@@H]2C2=CC(O)=C(O[Si](C)(C)C(C)(C)C)C(O)=C2)C=C1O	4876.6	Semi standard non polar	33892256
(-)-Epigallocatechin 3-(4-methyl-gallate),2TBDMS,isomer #1	COC1=C(O[Si](C)(C)C(C)(C)C)C=C(C(=O)O[C@@H]2CC3=C(O)C=C(O)C=C3O[C@@H]2C2=CC(O)=C(O)C(O)=C2)C=C1O[Si](C)(C)C(C)(C)C	4932.2	Semi standard non polar	33892256
(-)-Epigallocatechin 3-(4-methyl-gallate),2TBDMS,isomer #10	COC1=C(O)C=C(C(=O)O[C@@H]2CC3=C(O)C=C(O[Si](C)(C)C(C)(C)C)C=C3O[C@@H]2C2=CC(O)=C(O[Si](C)(C)C(C)(C)C)C(O)=C2)C=C1O	4872.3	Semi standard non polar	33892256
(-)-Epigallocatechin 3-(4-methyl-gallate),2TBDMS,isomer #11	COC1=C(O)C=C(C(=O)O[C@@H]2CC3=C(O)C=C(O)C=C3O[C@@H]2C2=CC(O[Si](C)(C)C(C)(C)C)=C(O)C(O[Si](C)(C)C(C)(C)C)=C2)C=C1O	4907.9	Semi standard non polar	33892256
(-)-Epigallocatechin 3-(4-methyl-gallate),2TBDMS,isomer #12	COC1=C(O)C=C(C(=O)O[C@@H]2CC3=C(O)C=C(O)C=C3O[C@@H]2C2=CC(O)=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C2)C=C1O	4867.9	Semi standard non polar	33892256
(-)-Epigallocatechin 3-(4-methyl-gallate),2TBDMS,isomer #2	COC1=C(O)C=C(C(=O)O[C@@H]2CC3=C(C=C(O)C=C3O[Si](C)(C)C(C)(C)C)O[C@@H]2C2=CC(O)=C(O)C(O)=C2)C=C1O[Si](C)(C)C(C)(C)C	4838.1	Semi standard non polar	33892256
(-)-Epigallocatechin 3-(4-methyl-gallate),2TBDMS,isomer #3	COC1=C(O)C=C(C(=O)O[C@@H]2CC3=C(O)C=C(O[Si](C)(C)C(C)(C)C)C=C3O[C@@H]2C2=CC(O)=C(O)C(O)=C2)C=C1O[Si](C)(C)C(C)(C)C	4871.8	Semi standard non polar	33892256
(-)-Epigallocatechin 3-(4-methyl-gallate),2TBDMS,isomer #4	COC1=C(O)C=C(C(=O)O[C@@H]2CC3=C(O)C=C(O)C=C3O[C@@H]2C2=CC(O)=C(O)C(O[Si](C)(C)C(C)(C)C)=C2)C=C1O[Si](C)(C)C(C)(C)C	4900.7	Semi standard non polar	33892256
(-)-Epigallocatechin 3-(4-methyl-gallate),2TBDMS,isomer #5	COC1=C(O)C=C(C(=O)O[C@@H]2CC3=C(O)C=C(O)C=C3O[C@@H]2C2=CC(O)=C(O[Si](C)(C)C(C)(C)C)C(O)=C2)C=C1O[Si](C)(C)C(C)(C)C	4888.3	Semi standard non polar	33892256
(-)-Epigallocatechin 3-(4-methyl-gallate),2TBDMS,isomer #6	COC1=C(O)C=C(C(=O)O[C@@H]2CC3=C(C=C(O[Si](C)(C)C(C)(C)C)C=C3O[Si](C)(C)C(C)(C)C)O[C@@H]2C2=CC(O)=C(O)C(O)=C2)C=C1O	4782.6	Semi standard non polar	33892256
(-)-Epigallocatechin 3-(4-methyl-gallate),2TBDMS,isomer #7	COC1=C(O)C=C(C(=O)O[C@@H]2CC3=C(C=C(O)C=C3O[Si](C)(C)C(C)(C)C)O[C@@H]2C2=CC(O)=C(O)C(O[Si](C)(C)C(C)(C)C)=C2)C=C1O	4801.4	Semi standard non polar	33892256
(-)-Epigallocatechin 3-(4-methyl-gallate),2TBDMS,isomer #8	COC1=C(O)C=C(C(=O)O[C@@H]2CC3=C(C=C(O)C=C3O[Si](C)(C)C(C)(C)C)O[C@@H]2C2=CC(O)=C(O[Si](C)(C)C(C)(C)C)C(O)=C2)C=C1O	4804.0	Semi standard non polar	33892256
(-)-Epigallocatechin 3-(4-methyl-gallate),2TBDMS,isomer #9	COC1=C(O)C=C(C(=O)O[C@@H]2CC3=C(O)C=C(O[Si](C)(C)C(C)(C)C)C=C3O[C@@H]2C2=CC(O)=C(O)C(O[Si](C)(C)C(C)(C)C)=C2)C=C1O	4847.2	Semi standard non polar	33892256
(-)-Epigallocatechin 3-(4-methyl-gallate),3TBDMS,isomer #1	COC1=C(O[Si](C)(C)C(C)(C)C)C=C(C(=O)O[C@@H]2CC3=C(C=C(O)C=C3O[Si](C)(C)C(C)(C)C)O[C@@H]2C2=CC(O)=C(O)C(O)=C2)C=C1O[Si](C)(C)C(C)(C)C	4915.3	Semi standard non polar	33892256
(-)-Epigallocatechin 3-(4-methyl-gallate),3TBDMS,isomer #10	COC1=C(O)C=C(C(=O)O[C@@H]2CC3=C(O)C=C(O)C=C3O[C@@H]2C2=CC(O[Si](C)(C)C(C)(C)C)=C(O)C(O[Si](C)(C)C(C)(C)C)=C2)C=C1O[Si](C)(C)C(C)(C)C	4908.6	Semi standard non polar	33892256
(-)-Epigallocatechin 3-(4-methyl-gallate),3TBDMS,isomer #11	COC1=C(O)C=C(C(=O)O[C@@H]2CC3=C(O)C=C(O)C=C3O[C@@H]2C2=CC(O)=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C2)C=C1O[Si](C)(C)C(C)(C)C	4889.0	Semi standard non polar	33892256
(-)-Epigallocatechin 3-(4-methyl-gallate),3TBDMS,isomer #12	COC1=C(O)C=C(C(=O)O[C@@H]2CC3=C(C=C(O[Si](C)(C)C(C)(C)C)C=C3O[Si](C)(C)C(C)(C)C)O[C@@H]2C2=CC(O)=C(O)C(O[Si](C)(C)C(C)(C)C)=C2)C=C1O	4830.4	Semi standard non polar	33892256
(-)-Epigallocatechin 3-(4-methyl-gallate),3TBDMS,isomer #13	COC1=C(O)C=C(C(=O)O[C@@H]2CC3=C(C=C(O[Si](C)(C)C(C)(C)C)C=C3O[Si](C)(C)C(C)(C)C)O[C@@H]2C2=CC(O)=C(O[Si](C)(C)C(C)(C)C)C(O)=C2)C=C1O	4924.4	Semi standard non polar	33892256
(-)-Epigallocatechin 3-(4-methyl-gallate),3TBDMS,isomer #14	COC1=C(O)C=C(C(=O)O[C@@H]2CC3=C(C=C(O)C=C3O[Si](C)(C)C(C)(C)C)O[C@@H]2C2=CC(O[Si](C)(C)C(C)(C)C)=C(O)C(O[Si](C)(C)C(C)(C)C)=C2)C=C1O	4878.2	Semi standard non polar	33892256
(-)-Epigallocatechin 3-(4-methyl-gallate),3TBDMS,isomer #15	COC1=C(O)C=C(C(=O)O[C@@H]2CC3=C(C=C(O)C=C3O[Si](C)(C)C(C)(C)C)O[C@@H]2C2=CC(O)=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C2)C=C1O	4855.3	Semi standard non polar	33892256
(-)-Epigallocatechin 3-(4-methyl-gallate),3TBDMS,isomer #16	COC1=C(O)C=C(C(=O)O[C@@H]2CC3=C(O)C=C(O[Si](C)(C)C(C)(C)C)C=C3O[C@@H]2C2=CC(O[Si](C)(C)C(C)(C)C)=C(O)C(O[Si](C)(C)C(C)(C)C)=C2)C=C1O	4936.1	Semi standard non polar	33892256
(-)-Epigallocatechin 3-(4-methyl-gallate),3TBDMS,isomer #17	COC1=C(O)C=C(C(=O)O[C@@H]2CC3=C(O)C=C(O[Si](C)(C)C(C)(C)C)C=C3O[C@@H]2C2=CC(O)=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C2)C=C1O	4906.9	Semi standard non polar	33892256
(-)-Epigallocatechin 3-(4-methyl-gallate),3TBDMS,isomer #18	COC1=C(O)C=C(C(=O)O[C@@H]2CC3=C(O)C=C(O)C=C3O[C@@H]2C2=CC(O[Si](C)(C)C(C)(C)C)=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C2)C=C1O	4901.7	Semi standard non polar	33892256
(-)-Epigallocatechin 3-(4-methyl-gallate),3TBDMS,isomer #2	COC1=C(O[Si](C)(C)C(C)(C)C)C=C(C(=O)O[C@@H]2CC3=C(O)C=C(O[Si](C)(C)C(C)(C)C)C=C3O[C@@H]2C2=CC(O)=C(O)C(O)=C2)C=C1O[Si](C)(C)C(C)(C)C	4946.1	Semi standard non polar	33892256
(-)-Epigallocatechin 3-(4-methyl-gallate),3TBDMS,isomer #3	COC1=C(O[Si](C)(C)C(C)(C)C)C=C(C(=O)O[C@@H]2CC3=C(O)C=C(O)C=C3O[C@@H]2C2=CC(O)=C(O)C(O[Si](C)(C)C(C)(C)C)=C2)C=C1O[Si](C)(C)C(C)(C)C	4939.5	Semi standard non polar	33892256
(-)-Epigallocatechin 3-(4-methyl-gallate),3TBDMS,isomer #4	COC1=C(O[Si](C)(C)C(C)(C)C)C=C(C(=O)O[C@@H]2CC3=C(O)C=C(O)C=C3O[C@@H]2C2=CC(O)=C(O[Si](C)(C)C(C)(C)C)C(O)=C2)C=C1O[Si](C)(C)C(C)(C)C	4935.0	Semi standard non polar	33892256
(-)-Epigallocatechin 3-(4-methyl-gallate),3TBDMS,isomer #5	COC1=C(O)C=C(C(=O)O[C@@H]2CC3=C(C=C(O[Si](C)(C)C(C)(C)C)C=C3O[Si](C)(C)C(C)(C)C)O[C@@H]2C2=CC(O)=C(O)C(O)=C2)C=C1O[Si](C)(C)C(C)(C)C	4837.5	Semi standard non polar	33892256
(-)-Epigallocatechin 3-(4-methyl-gallate),3TBDMS,isomer #6	COC1=C(O)C=C(C(=O)O[C@@H]2CC3=C(C=C(O)C=C3O[Si](C)(C)C(C)(C)C)O[C@@H]2C2=CC(O)=C(O)C(O[Si](C)(C)C(C)(C)C)=C2)C=C1O[Si](C)(C)C(C)(C)C	4826.0	Semi standard non polar	33892256
(-)-Epigallocatechin 3-(4-methyl-gallate),3TBDMS,isomer #7	COC1=C(O)C=C(C(=O)O[C@@H]2CC3=C(C=C(O)C=C3O[Si](C)(C)C(C)(C)C)O[C@@H]2C2=CC(O)=C(O[Si](C)(C)C(C)(C)C)C(O)=C2)C=C1O[Si](C)(C)C(C)(C)C	4869.7	Semi standard non polar	33892256
(-)-Epigallocatechin 3-(4-methyl-gallate),3TBDMS,isomer #8	COC1=C(O)C=C(C(=O)O[C@@H]2CC3=C(O)C=C(O[Si](C)(C)C(C)(C)C)C=C3O[C@@H]2C2=CC(O)=C(O)C(O[Si](C)(C)C(C)(C)C)=C2)C=C1O[Si](C)(C)C(C)(C)C	4864.2	Semi standard non polar	33892256
(-)-Epigallocatechin 3-(4-methyl-gallate),3TBDMS,isomer #9	COC1=C(O)C=C(C(=O)O[C@@H]2CC3=C(O)C=C(O[Si](C)(C)C(C)(C)C)C=C3O[C@@H]2C2=CC(O)=C(O[Si](C)(C)C(C)(C)C)C(O)=C2)C=C1O[Si](C)(C)C(C)(C)C	4909.8	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - (-)-Epigallocatechin 3-(4-methyl-gallate) GC-MS (Non-derivatized) - 70eV, Positive	splash10-00kr-0920000000-031502e47570f2ea7e11	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (-)-Epigallocatechin 3-(4-methyl-gallate) GC-MS (3 TMS) - 70eV, Positive	splash10-0229-1329008000-7a661e504a3acfa8331f	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (-)-Epigallocatechin 3-(4-methyl-gallate) 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
Experimental LC-MS/MS	LC-MS/MS Spectrum - (-)-Epigallocatechin 3-(4-methyl-gallate) , positive-QTOF	splash10-000i-0910000000-3abe6f8032759acf637e	2017-09-14	HMDB team, MONA	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (-)-Epigallocatechin 3-(4-methyl-gallate) 10V, Positive-QTOF	splash10-0079-0910300000-79b028bab5ced28f9084	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (-)-Epigallocatechin 3-(4-methyl-gallate) 20V, Positive-QTOF	splash10-0079-0900000000-2f0e4fbaf72214c5060d	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (-)-Epigallocatechin 3-(4-methyl-gallate) 40V, Positive-QTOF	splash10-0079-2900000000-22667163fea43afe32ad	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (-)-Epigallocatechin 3-(4-methyl-gallate) 10V, Negative-QTOF	splash10-00di-0201900000-8e398af84ab260e41703	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (-)-Epigallocatechin 3-(4-methyl-gallate) 20V, Negative-QTOF	splash10-001i-0914600000-bf2d6296e549ea73da81	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (-)-Epigallocatechin 3-(4-methyl-gallate) 40V, Negative-QTOF	splash10-0059-0900000000-098deaa117f6c6a60816	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (-)-Epigallocatechin 3-(4-methyl-gallate) 10V, Positive-QTOF	splash10-00di-0223900000-5aa030ba3545e768e3a4	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (-)-Epigallocatechin 3-(4-methyl-gallate) 20V, Positive-QTOF	splash10-00ri-0944400000-841863ca9e2523af616d	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (-)-Epigallocatechin 3-(4-methyl-gallate) 40V, Positive-QTOF	splash10-00kr-0926100000-dbe5f2fe711eaa31a6c3	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (-)-Epigallocatechin 3-(4-methyl-gallate) 10V, Negative-QTOF	splash10-00e9-0602900000-527bee206fd49326e0bf	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (-)-Epigallocatechin 3-(4-methyl-gallate) 20V, Negative-QTOF	splash10-0fri-0920300000-64049d37a72d3c2ccd42	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (-)-Epigallocatechin 3-(4-methyl-gallate) 40V, Negative-QTOF	splash10-01bm-3609300000-8f550d9b49ecda96efa8	2021-09-25	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Membrane

Biospecimen Locations

Blood
Urine

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Expected but not Quantified	Not Quantified	Not Available	Not Available	Consuming polyphenols described by Phenol-Explorer entry 774	12184788	details
Urine	Expected but not Quantified	Not Quantified	Not Available	Not Available	Consuming polyphenols described by Phenol-Explorer entry 774	12184788	details

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

FDB020014

KNApSAcK ID

Not Available

Chemspider ID

355453

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

401129

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 (-)-Epigallocatechin 3-(4-methyl-gallate) (HMDB0040293)

MOL for HMDB0040293 ((-)-Epigallocatechin 3-(4-methyl-gallate))

3D MOL for HMDB0040293 ((-)-Epigallocatechin 3-(4-methyl-gallate))

3D SDF for HMDB0040293 ((-)-Epigallocatechin 3-(4-methyl-gallate))

3D-SDF for HMDB0040293 ((-)-Epigallocatechin 3-(4-methyl-gallate))

PDB for HMDB0040293 ((-)-Epigallocatechin 3-(4-methyl-gallate))

3D PDB for HMDB0040293 ((-)-Epigallocatechin 3-(4-methyl-gallate))

SMILES for HMDB0040293 ((-)-Epigallocatechin 3-(4-methyl-gallate))

INCHI for HMDB0040293 ((-)-Epigallocatechin 3-(4-methyl-gallate))

Structure for HMDB0040293 ((-)-Epigallocatechin 3-(4-methyl-gallate))

3D Structure for HMDB0040293 ((-)-Epigallocatechin 3-(4-methyl-gallate))

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra