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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 03:35:10 UTC

Update Date

2022-03-07 02:57:07 UTC

HMDB ID

HMDB0041668

Secondary Accession Numbers

HMDB41668

Metabolite Identification

Common Name

4'-Methyl-(-)-epigallocatechin 3-(4-methyl-gallate)

Description

4'-Methyl-(-)-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. Based on a literature review very few articles have been published on 4'-Methyl-(-)-epigallocatechin 3-(4-methyl-gallate).

Structure

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


  Mrv0541 02271201322D          

 35 38  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
    3.5723    2.0312    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
  1 35  1  0  0  0  0
M  END

HMDB0041668
     RDKit          3D
4'-Methyl-(-)-epigallocatechin 3-(4-methyl-gallate)
 57 60  0  0  0  0  0  0  0  0999 V2000
    6.2700   -2.9279    1.0080 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0978   -1.5995    0.5663 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9066   -1.0684    0.1497 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0560   -0.4563    1.0462 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3945   -0.3642    2.4106 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8570    0.0779    0.6253 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5059    0.0035   -0.6818 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2362    0.5551   -1.1984 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9133    0.4876   -2.3940 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3240    1.1897   -0.3502 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8931    1.7317   -0.7770 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0345    3.1955   -0.5872 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8066    3.5772    0.6328 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9182    4.9362    0.9399 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3173    5.8814    0.1125 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6201    5.3560    2.0585 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2280    4.4504    2.9005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9202    4.9128    4.0085 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1057    3.1234    2.5802 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4146    2.6871    1.4765 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2963    1.3303    1.1597 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0943    1.0241   -0.2027 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0481   -0.4409   -0.4398 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7261   -1.0383   -1.4829 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6944   -2.3998   -1.7191 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3890   -2.9925   -2.7836 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9456   -3.2101   -0.8685 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9158   -4.5667   -1.1062 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8442   -5.4673   -0.5429 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2544   -2.6498    0.1848 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4900   -3.4477    1.0590 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3167   -1.2731    0.3825 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3334   -0.6006   -1.5982 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5313   -1.1341   -1.1764 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4004   -1.7593   -2.0915 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3552   -3.1729    0.8657 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7262   -3.6645    0.3703 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9625   -2.9941    2.0699 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2599   -0.7428    2.7505 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1840    0.5602    1.3235 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9371    1.5364   -1.8912 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0402    3.7221   -0.4870 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5409    3.7167   -1.4406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8081    5.6004   -0.6967 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6807    6.4328    2.2588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0159    5.8685    4.2508 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5695    2.3905    3.2183 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9781    1.3967   -0.7602 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3016   -0.3946   -2.1322 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9178   -2.3645   -3.3729 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2850   -6.2673   -0.0111 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4747   -4.9680    0.2449 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4809   -5.9691   -1.2953 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4694   -4.4414    0.8831 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7475   -0.8840    1.2352 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0737   -0.6724   -2.6507 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1323   -1.8121   -3.0684 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
 28 29  1  0
 27 30  1  0
 30 31  1  0
 30 32  2  0
  7 33  1  0
 33 34  2  0
 34 35  1  0
 34  3  1  0
 22 11  1  0
 32 23  1  0
 20 13  1  0
  1 36  1  0
  1 37  1  0
  1 38  1  0
  5 39  1  0
  6 40  1  0
 11 41  1  6
 12 42  1  0
 12 43  1  0
 15 44  1  0
 16 45  1  0
 18 46  1  0
 19 47  1  0
 22 48  1  6
 24 49  1  0
 26 50  1  0
 29 51  1  0
 29 52  1  0
 29 53  1  0
 31 54  1  0
 32 55  1  0
 33 56  1  0
 35 57  1  0
M  END


  Mrv0541 02271201322D          

 35 38  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
    3.5723    2.0312    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
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 13 18  1  0  0  0  0
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 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
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 20 24  1  0  0  0  0
 21 22  1  0  0  0  0
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 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
  1 35  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0041668

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=C(O)C=C(C=C1O)[C@H]1OC2=CC(O)=CC(O)=C2C[C@H]1OC(=O)C1=CC(O)=C(OC)C(O)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C24H22O11/c1-32-22-15(27)3-10(4-16(22)28)21-20(9-13-14(26)7-12(25)8-19(13)34-21)35-24(31)11-5-17(29)23(33-2)18(30)6-11/h3-8,20-21,25-30H,9H2,1-2H3/t20-,21-/m1/s1

> <INCHI_KEY>
HFWSXNDMKGHKRD-NHCUHLMSSA-N

> <FORMULA>
C24H22O11

> <MOLECULAR_WEIGHT>
486.4249

> <EXACT_MASS>
486.116211546

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_AVERAGE_POLARIZABILITY>
47.37312826345926

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
2.94

> <JCHEM_LOGP>
3.367933689333334

> <ALOGPS_LOGS>
-4.16

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.345266615879384

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.83616440668239

> <JCHEM_PKA_STRONGEST_BASIC>
-4.3575146761535235

> <JCHEM_POLAR_SURFACE_AREA>
175.37

> <JCHEM_REFRACTIVITY>
120.70989999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.38e-02 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0041668
     RDKit          3D
4'-Methyl-(-)-epigallocatechin 3-(4-methyl-gallate)
 57 60  0  0  0  0  0  0  0  0999 V2000
    6.2700   -2.9279    1.0080 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0978   -1.5995    0.5663 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9066   -1.0684    0.1497 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0560   -0.4563    1.0462 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3945   -0.3642    2.4106 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8570    0.0779    0.6253 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5059    0.0035   -0.6818 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2362    0.5551   -1.1984 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9133    0.4876   -2.3940 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3240    1.1897   -0.3502 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8931    1.7317   -0.7770 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0345    3.1955   -0.5872 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8066    3.5772    0.6328 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9182    4.9362    0.9399 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3173    5.8814    0.1125 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6201    5.3560    2.0585 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2280    4.4504    2.9005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9202    4.9128    4.0085 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1057    3.1234    2.5802 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4146    2.6871    1.4765 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2963    1.3303    1.1597 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0943    1.0241   -0.2027 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0481   -0.4409   -0.4398 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7261   -1.0383   -1.4829 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6944   -2.3998   -1.7191 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3890   -2.9925   -2.7836 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9456   -3.2101   -0.8685 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9158   -4.5667   -1.1062 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8442   -5.4673   -0.5429 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2544   -2.6498    0.1848 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4900   -3.4477    1.0590 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3167   -1.2731    0.3825 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3334   -0.6006   -1.5982 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5313   -1.1341   -1.1764 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4004   -1.7593   -2.0915 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3552   -3.1729    0.8657 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7262   -3.6645    0.3703 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9625   -2.9941    2.0699 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2599   -0.7428    2.7505 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1840    0.5602    1.3235 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9371    1.5364   -1.8912 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0402    3.7221   -0.4870 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5409    3.7167   -1.4406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8081    5.6004   -0.6967 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6807    6.4328    2.2588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0159    5.8685    4.2508 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5695    2.3905    3.2183 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9781    1.3967   -0.7602 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3016   -0.3946   -2.1322 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9178   -2.3645   -3.3729 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2850   -6.2673   -0.0111 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4747   -4.9680    0.2449 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4809   -5.9691   -1.2953 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4694   -4.4414    0.8831 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7475   -0.8840    1.2352 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0737   -0.6724   -2.6507 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1323   -1.8121   -3.0684 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
 28 29  1  0
 27 30  1  0
 30 31  1  0
 30 32  2  0
  7 33  1  0
 33 34  2  0
 34 35  1  0
 34  3  1  0
 22 11  1  0
 32 23  1  0
 20 13  1  0
  1 36  1  0
  1 37  1  0
  1 38  1  0
  5 39  1  0
  6 40  1  0
 11 41  1  6
 12 42  1  0
 12 43  1  0
 15 44  1  0
 16 45  1  0
 18 46  1  0
 19 47  1  0
 22 48  1  6
 24 49  1  0
 26 50  1  0
 29 51  1  0
 29 52  1  0
 29 53  1  0
 31 54  1  0
 32 55  1  0
 33 56  1  0
 35 57  1  0
M  END

HEADER    PROTEIN                                 27-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   27-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
HETATM   35  C   UNK     0       6.668   3.792   0.000  0.00  0.00           C+0
CONECT    1    2   35                                                       
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                                                            
CONECT   35    1                                                            
MASTER        0    0    0    0    0    0    0    0   35    0   76    0
END

COMPND    HMDB0041668
HETATM    1  C1  UNL     1       6.270  -2.928   1.008  1.00  0.00           C  
HETATM    2  O1  UNL     1       6.098  -1.599   0.566  1.00  0.00           O  
HETATM    3  C2  UNL     1       4.907  -1.068   0.150  1.00  0.00           C  
HETATM    4  C3  UNL     1       4.056  -0.456   1.046  1.00  0.00           C  
HETATM    5  O2  UNL     1       4.395  -0.364   2.411  1.00  0.00           O  
HETATM    6  C4  UNL     1       2.857   0.078   0.625  1.00  0.00           C  
HETATM    7  C5  UNL     1       2.506   0.003  -0.682  1.00  0.00           C  
HETATM    8  C6  UNL     1       1.236   0.555  -1.198  1.00  0.00           C  
HETATM    9  O3  UNL     1       0.913   0.488  -2.394  1.00  0.00           O  
HETATM   10  O4  UNL     1       0.324   1.190  -0.350  1.00  0.00           O  
HETATM   11  C7  UNL     1      -0.893   1.732  -0.777  1.00  0.00           C  
HETATM   12  C8  UNL     1      -1.035   3.195  -0.587  1.00  0.00           C  
HETATM   13  C9  UNL     1      -1.807   3.577   0.633  1.00  0.00           C  
HETATM   14  C10 UNL     1      -1.918   4.936   0.940  1.00  0.00           C  
HETATM   15  O5  UNL     1      -1.317   5.881   0.113  1.00  0.00           O  
HETATM   16  C11 UNL     1      -2.620   5.356   2.058  1.00  0.00           C  
HETATM   17  C12 UNL     1      -3.228   4.450   2.901  1.00  0.00           C  
HETATM   18  O6  UNL     1      -3.920   4.913   4.008  1.00  0.00           O  
HETATM   19  C13 UNL     1      -3.106   3.123   2.580  1.00  0.00           C  
HETATM   20  C14 UNL     1      -2.415   2.687   1.477  1.00  0.00           C  
HETATM   21  O7  UNL     1      -2.296   1.330   1.160  1.00  0.00           O  
HETATM   22  C15 UNL     1      -2.094   1.024  -0.203  1.00  0.00           C  
HETATM   23  C16 UNL     1      -2.048  -0.441  -0.440  1.00  0.00           C  
HETATM   24  C17 UNL     1      -2.726  -1.038  -1.483  1.00  0.00           C  
HETATM   25  C18 UNL     1      -2.694  -2.400  -1.719  1.00  0.00           C  
HETATM   26  O8  UNL     1      -3.389  -2.993  -2.784  1.00  0.00           O  
HETATM   27  C19 UNL     1      -1.946  -3.210  -0.868  1.00  0.00           C  
HETATM   28  O9  UNL     1      -1.916  -4.567  -1.106  1.00  0.00           O  
HETATM   29  C20 UNL     1      -2.844  -5.467  -0.543  1.00  0.00           C  
HETATM   30  C21 UNL     1      -1.254  -2.650   0.185  1.00  0.00           C  
HETATM   31  O10 UNL     1      -0.490  -3.448   1.059  1.00  0.00           O  
HETATM   32  C22 UNL     1      -1.317  -1.273   0.383  1.00  0.00           C  
HETATM   33  C23 UNL     1       3.333  -0.601  -1.598  1.00  0.00           C  
HETATM   34  C24 UNL     1       4.531  -1.134  -1.176  1.00  0.00           C  
HETATM   35  O11 UNL     1       5.400  -1.759  -2.092  1.00  0.00           O  
HETATM   36  H1  UNL     1       7.355  -3.173   0.866  1.00  0.00           H  
HETATM   37  H2  UNL     1       5.726  -3.664   0.370  1.00  0.00           H  
HETATM   38  H3  UNL     1       5.962  -2.994   2.070  1.00  0.00           H  
HETATM   39  H4  UNL     1       5.260  -0.743   2.750  1.00  0.00           H  
HETATM   40  H5  UNL     1       2.184   0.560   1.323  1.00  0.00           H  
HETATM   41  H6  UNL     1      -0.937   1.536  -1.891  1.00  0.00           H  
HETATM   42  H7  UNL     1      -0.040   3.722  -0.487  1.00  0.00           H  
HETATM   43  H8  UNL     1      -1.541   3.717  -1.441  1.00  0.00           H  
HETATM   44  H9  UNL     1      -0.808   5.600  -0.697  1.00  0.00           H  
HETATM   45  H10 UNL     1      -2.681   6.433   2.259  1.00  0.00           H  
HETATM   46  H11 UNL     1      -4.016   5.868   4.251  1.00  0.00           H  
HETATM   47  H12 UNL     1      -3.570   2.390   3.218  1.00  0.00           H  
HETATM   48  H13 UNL     1      -2.978   1.397  -0.760  1.00  0.00           H  
HETATM   49  H14 UNL     1      -3.302  -0.395  -2.132  1.00  0.00           H  
HETATM   50  H15 UNL     1      -3.918  -2.364  -3.373  1.00  0.00           H  
HETATM   51  H16 UNL     1      -2.285  -6.267  -0.011  1.00  0.00           H  
HETATM   52  H17 UNL     1      -3.475  -4.968   0.245  1.00  0.00           H  
HETATM   53  H18 UNL     1      -3.481  -5.969  -1.295  1.00  0.00           H  
HETATM   54  H19 UNL     1      -0.469  -4.441   0.883  1.00  0.00           H  
HETATM   55  H20 UNL     1      -0.747  -0.884   1.235  1.00  0.00           H  
HETATM   56  H21 UNL     1       3.074  -0.672  -2.651  1.00  0.00           H  
HETATM   57  H22 UNL     1       5.132  -1.812  -3.068  1.00  0.00           H  
CONECT    1    2   36   37   38
CONECT    2    3
CONECT    3    4    4   34
CONECT    4    5    6
CONECT    5   39
CONECT    6    7    7   40
CONECT    7    8   33
CONECT    8    9    9   10
CONECT   10   11
CONECT   11   12   22   41
CONECT   12   13   42   43
CONECT   13   14   14   20
CONECT   14   15   16
CONECT   15   44
CONECT   16   17   17   45
CONECT   17   18   19
CONECT   18   46
CONECT   19   20   20   47
CONECT   20   21
CONECT   21   22
CONECT   22   23   48
CONECT   23   24   24   32
CONECT   24   25   49
CONECT   25   26   27   27
CONECT   26   50
CONECT   27   28   30
CONECT   28   29
CONECT   29   51   52   53
CONECT   30   31   32   32
CONECT   31   54
CONECT   32   55
CONECT   33   34   34   56
CONECT   34   35
CONECT   35   57
END

HMDB0041668
     RDKit          3D
4'-Methyl-(-)-epigallocatechin 3-(4-methyl-gallate)
 57 60  0  0  0  0  0  0  0  0999 V2000
    6.2700   -2.9279    1.0080 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0978   -1.5995    0.5663 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9066   -1.0684    0.1497 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0560   -0.4563    1.0462 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3945   -0.3642    2.4106 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8570    0.0779    0.6253 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5059    0.0035   -0.6818 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2362    0.5551   -1.1984 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9133    0.4876   -2.3940 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3240    1.1897   -0.3502 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8931    1.7317   -0.7770 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0345    3.1955   -0.5872 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8066    3.5772    0.6328 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9182    4.9362    0.9399 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3173    5.8814    0.1125 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6201    5.3560    2.0585 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2280    4.4504    2.9005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9202    4.9128    4.0085 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1057    3.1234    2.5802 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4146    2.6871    1.4765 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2963    1.3303    1.1597 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0943    1.0241   -0.2027 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0481   -0.4409   -0.4398 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7261   -1.0383   -1.4829 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6944   -2.3998   -1.7191 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3890   -2.9925   -2.7836 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9456   -3.2101   -0.8685 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9158   -4.5667   -1.1062 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8442   -5.4673   -0.5429 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2544   -2.6498    0.1848 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4900   -3.4477    1.0590 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3167   -1.2731    0.3825 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3334   -0.6006   -1.5982 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5313   -1.1341   -1.1764 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4004   -1.7593   -2.0915 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3552   -3.1729    0.8657 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7262   -3.6645    0.3703 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9625   -2.9941    2.0699 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2599   -0.7428    2.7505 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1840    0.5602    1.3235 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9371    1.5364   -1.8912 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0402    3.7221   -0.4870 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5409    3.7167   -1.4406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8081    5.6004   -0.6967 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6807    6.4328    2.2588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0159    5.8685    4.2508 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5695    2.3905    3.2183 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9781    1.3967   -0.7602 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3016   -0.3946   -2.1322 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9178   -2.3645   -3.3729 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2850   -6.2673   -0.0111 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4747   -4.9680    0.2449 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4809   -5.9691   -1.2953 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4694   -4.4414    0.8831 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7475   -0.8840    1.2352 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0737   -0.6724   -2.6507 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1323   -1.8121   -3.0684 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
 28 29  1  0
 27 30  1  0
 30 31  1  0
 30 32  2  0
  7 33  1  0
 33 34  2  0
 34 35  1  0
 34  3  1  0
 22 11  1  0
 32 23  1  0
 20 13  1  0
  1 36  1  0
  1 37  1  0
  1 38  1  0
  5 39  1  0
  6 40  1  0
 11 41  1  6
 12 42  1  0
 12 43  1  0
 15 44  1  0
 16 45  1  0
 18 46  1  0
 19 47  1  0
 22 48  1  6
 24 49  1  0
 26 50  1  0
 29 51  1  0
 29 52  1  0
 29 53  1  0
 31 54  1  0
 32 55  1  0
 33 56  1  0
 35 57  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
4'-Methyl-(-)-epigallocatechin 3-(4-methyl-gallic acid)	Generator
4',4"-dimethyl-(-)-epigallocatechin 3-gallate	HMDB
4',4"-O-dimethylepigallocatechin 3-O-gallate	HMDB
4',4''-Di-O-methyl-egcg	MeSH, HMDB
4',4''-Di-O-methyl-epigallocatechin-3-gallate	MeSH, HMDB
(2R,3R)-2-(3,5-Dihydroxy-4-methoxyphenyl)-5,7-dihydroxy-3,4-dihydro-2H-1-benzopyran-3-yl 3,5-dihydroxy-4-methoxybenzoic acid	Generator
4',4''-Dimethylepigallocatechin 3-gallic acid	Generator

Chemical Formula

C₂₄H₂₂O₁₁

Average Molecular Weight

486.4249

Monoisotopic Molecular Weight

486.116211546

IUPAC Name

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

Traditional Name

(2R,3R)-2-(3,5-dihydroxy-4-methoxyphenyl)-5,7-dihydroxy-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@H]1OC2=CC(O)=CC(O)=C2C[C@H]1OC(=O)C1=CC(O)=C(OC)C(O)=C1

InChI Identifier

InChI=1S/C24H22O11/c1-32-22-15(27)3-10(4-16(22)28)21-20(9-13-14(26)7-12(25)8-19(13)34-21)35-24(31)11-5-17(29)23(33-2)18(30)6-11/h3-8,20-21,25-30H,9H2,1-2H3/t20-,21-/m1/s1

InChI Key

HFWSXNDMKGHKRD-NHCUHLMSSA-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
4p-methoxyflavonoid-skeleton
3'-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
Benzoic acid or derivatives
Resorcinol
Methoxybenzene
Phenol ether
Anisole
Phenoxy compound
Benzoyl
Alkyl aryl ether
Phenol
1-hydroxy-2-unsubstituted benzenoid
1-hydroxy-4-unsubstituted benzenoid
Benzenoid
Monocyclic benzene moiety
Carboxylic acid ester
Organoheterocyclic compound
Monocarboxylic acid or derivatives
Oxacycle
Ether
Carboxylic acid derivative
Organic oxygen compound
Hydrocarbon derivative
Organic oxide
Organooxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 12184788)

Cellular substructure

Membrane (HMDB: HMDB0041668)
Cell membrane (HMDB: HMDB0041668)

Excreta

Biofluid or Excreta

Urine (PMID: 12184788)

Source

Exogenous

Exogenous (HMDB: HMDB0041668)

Food

Food (HMDB: HMDB0041668)

Endogenous

Plant

Plant (HMDB: HMDB0041668)

Process

Not Available

Role

Biological role

Nutrient (HMDB: HMDB0041668)

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	0.034 g/L	ALOGPS
logP	2.94	ALOGPS
logP	3.37	ChemAxon
logS	-4.2	ALOGPS
pKa (Strongest Acidic)	8.84	ChemAxon
pKa (Strongest Basic)	-4.4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	175.37 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	120.71 m³·mol⁻¹	ChemAxon
Polarizability	47.37 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	214.764	31661259
DarkChem	[M-H]-	210.426	31661259
DeepCCS	[M+H]+	204.398	30932474
DeepCCS	[M-H]-	202.003	30932474
DeepCCS	[M-2H]-	235.141	30932474
DeepCCS	[M+Na]+	210.311	30932474
AllCCS	[M+H]+	213.3	32859911
AllCCS	[M+H-H2O]+	211.1	32859911
AllCCS	[M+NH4]+	215.3	32859911
AllCCS	[M+Na]+	215.9	32859911
AllCCS	[M-H]-	210.2	32859911
AllCCS	[M+Na-2H]-	210.6	32859911
AllCCS	[M+HCOO]-	211.2	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.	4.35 minutes	32390414
Predicted by Siyang on May 30, 2022	11.4132 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	3.72 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	1719.1 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	163.8 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	118.9 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	129.5 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	106.1 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	654.6 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	408.3 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	479.0 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	759.9 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	363.9 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	1258.7 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	250.3 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	362.4 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	444.5 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	397.8 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	270.5 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
4'-Methyl-(-)-epigallocatechin 3-(4-methyl-gallate)	COC1=C(O)C=C(C=C1O)[C@H]1OC2=CC(O)=CC(O)=C2C[C@H]1OC(=O)C1=CC(O)=C(OC)C(O)=C1	6946.9	Standard polar	33892256
4'-Methyl-(-)-epigallocatechin 3-(4-methyl-gallate)	COC1=C(O)C=C(C=C1O)[C@H]1OC2=CC(O)=CC(O)=C2C[C@H]1OC(=O)C1=CC(O)=C(OC)C(O)=C1	4222.3	Standard non polar	33892256
4'-Methyl-(-)-epigallocatechin 3-(4-methyl-gallate)	COC1=C(O)C=C(C=C1O)[C@H]1OC2=CC(O)=CC(O)=C2C[C@H]1OC(=O)C1=CC(O)=C(OC)C(O)=C1	4521.8	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
4'-Methyl-(-)-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(OC)C(O[Si](C)(C)C)=C2)C=C1O	4488.8	Semi standard non polar	33892256
4'-Methyl-(-)-epigallocatechin 3-(4-methyl-gallate),1TMS,isomer #2	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(OC)C(O)=C2)C=C1O	4490.8	Semi standard non polar	33892256
4'-Methyl-(-)-epigallocatechin 3-(4-methyl-gallate),1TMS,isomer #3	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(OC)C(O)=C2)C=C1O	4421.9	Semi standard non polar	33892256
4'-Methyl-(-)-epigallocatechin 3-(4-methyl-gallate),1TMS,isomer #4	COC1=C(O)C=C([C@H]2OC3=CC(O)=CC(O)=C3C[C@H]2OC(=O)C2=CC(O)=C(OC)C(O[Si](C)(C)C)=C2)C=C1O	4501.0	Semi standard non polar	33892256
4'-Methyl-(-)-epigallocatechin 3-(4-methyl-gallate),2TMS,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(OC)C(O[Si](C)(C)C)=C2)C=C1O[Si](C)(C)C	4288.3	Semi standard non polar	33892256
4'-Methyl-(-)-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(OC)C(O[Si](C)(C)C)=C2)C=C1O	4178.8	Semi standard non polar	33892256
4'-Methyl-(-)-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(OC)C(O[Si](C)(C)C)=C2)C=C1O	4218.6	Semi standard non polar	33892256
4'-Methyl-(-)-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[Si](C)(C)C)=C(OC)C(O[Si](C)(C)C)=C2)C=C1O	4286.3	Semi standard non polar	33892256
4'-Methyl-(-)-epigallocatechin 3-(4-methyl-gallate),2TMS,isomer #5	COC1=C(O)C=C([C@H]2OC3=CC(O[Si](C)(C)C)=CC(O)=C3C[C@H]2OC(=O)C2=CC(O)=C(OC)C(O[Si](C)(C)C)=C2)C=C1O	4228.7	Semi standard non polar	33892256
4'-Methyl-(-)-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(OC)C(O)=C2)C=C1O	4190.5	Semi standard non polar	33892256
4'-Methyl-(-)-epigallocatechin 3-(4-methyl-gallate),2TMS,isomer #7	COC1=C(O)C=C([C@H]2OC3=CC(O)=CC(O[Si](C)(C)C)=C3C[C@H]2OC(=O)C2=CC(O)=C(OC)C(O[Si](C)(C)C)=C2)C=C1O	4197.4	Semi standard non polar	33892256
4'-Methyl-(-)-epigallocatechin 3-(4-methyl-gallate),2TMS,isomer #8	COC1=C(O)C=C([C@H]2OC3=CC(O)=CC(O)=C3C[C@H]2OC(=O)C2=CC(O[Si](C)(C)C)=C(OC)C(O[Si](C)(C)C)=C2)C=C1O	4315.5	Semi standard non polar	33892256
4'-Methyl-(-)-epigallocatechin 3-(4-methyl-gallate),3TMS,isomer #1	COC1=C(O)C=C([C@H]2OC3=CC(O)=CC(O)=C3C[C@H]2OC(=O)C2=CC(O[Si](C)(C)C)=C(OC)C(O[Si](C)(C)C)=C2)C=C1O[Si](C)(C)C	4115.7	Semi standard non polar	33892256
4'-Methyl-(-)-epigallocatechin 3-(4-methyl-gallate),3TMS,isomer #10	COC1=C(O)C=C([C@H]2OC3=CC(O)=CC(O[Si](C)(C)C)=C3C[C@H]2OC(=O)C2=CC(O[Si](C)(C)C)=C(OC)C(O[Si](C)(C)C)=C2)C=C1O	4042.8	Semi standard non polar	33892256
4'-Methyl-(-)-epigallocatechin 3-(4-methyl-gallate),3TMS,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(OC)C(O[Si](C)(C)C)=C2)C=C1O[Si](C)(C)C	4013.7	Semi standard non polar	33892256
4'-Methyl-(-)-epigallocatechin 3-(4-methyl-gallate),3TMS,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(OC)C(O[Si](C)(C)C)=C2)C=C1O[Si](C)(C)C	4045.6	Semi standard non polar	33892256
4'-Methyl-(-)-epigallocatechin 3-(4-methyl-gallate),3TMS,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[Si](C)(C)C)=C(OC)C(O[Si](C)(C)C)=C2)C=C1O[Si](C)(C)C	4107.3	Semi standard non polar	33892256
4'-Methyl-(-)-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(OC)C(O[Si](C)(C)C)=C2)C=C1O	4053.0	Semi standard non polar	33892256
4'-Methyl-(-)-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[Si](C)(C)C)=C(OC)C(O[Si](C)(C)C)=C2)C=C1O	4026.3	Semi standard non polar	33892256
4'-Methyl-(-)-epigallocatechin 3-(4-methyl-gallate),3TMS,isomer #7	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(OC)C(O[Si](C)(C)C)=C2)C=C1O	4061.5	Semi standard non polar	33892256
4'-Methyl-(-)-epigallocatechin 3-(4-methyl-gallate),3TMS,isomer #8	COC1=C(O)C=C([C@H]2OC3=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C[C@H]2OC(=O)C2=CC(O)=C(OC)C(O[Si](C)(C)C)=C2)C=C1O	4062.6	Semi standard non polar	33892256
4'-Methyl-(-)-epigallocatechin 3-(4-methyl-gallate),3TMS,isomer #9	COC1=C(O)C=C([C@H]2OC3=CC(O[Si](C)(C)C)=CC(O)=C3C[C@H]2OC(=O)C2=CC(O[Si](C)(C)C)=C(OC)C(O[Si](C)(C)C)=C2)C=C1O	4077.9	Semi standard non polar	33892256
4'-Methyl-(-)-epigallocatechin 3-(4-methyl-gallate),4TMS,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[Si](C)(C)C)=C(OC)C(O[Si](C)(C)C)=C2)C=C1O[Si](C)(C)C	4029.4	Semi standard non polar	33892256
4'-Methyl-(-)-epigallocatechin 3-(4-methyl-gallate),4TMS,isomer #2	COC1=C(O)C=C([C@H]2OC3=CC(O[Si](C)(C)C)=CC(O)=C3C[C@H]2OC(=O)C2=CC(O[Si](C)(C)C)=C(OC)C(O[Si](C)(C)C)=C2)C=C1O[Si](C)(C)C	3976.9	Semi standard non polar	33892256
4'-Methyl-(-)-epigallocatechin 3-(4-methyl-gallate),4TMS,isomer #3	COC1=C(O)C=C([C@H]2OC3=CC(O)=CC(O[Si](C)(C)C)=C3C[C@H]2OC(=O)C2=CC(O[Si](C)(C)C)=C(OC)C(O[Si](C)(C)C)=C2)C=C1O[Si](C)(C)C	3955.5	Semi standard non polar	33892256
4'-Methyl-(-)-epigallocatechin 3-(4-methyl-gallate),4TMS,isomer #4	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(OC)C(O[Si](C)(C)C)=C2)C=C1O[Si](C)(C)C	3968.6	Semi standard non polar	33892256
4'-Methyl-(-)-epigallocatechin 3-(4-methyl-gallate),4TMS,isomer #5	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(OC)C(O[Si](C)(C)C)=C2)C=C1O[Si](C)(C)C	3955.0	Semi standard non polar	33892256
4'-Methyl-(-)-epigallocatechin 3-(4-methyl-gallate),4TMS,isomer #6	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(OC)C(O[Si](C)(C)C)=C2)C=C1O[Si](C)(C)C	3977.5	Semi standard non polar	33892256
4'-Methyl-(-)-epigallocatechin 3-(4-methyl-gallate),4TMS,isomer #7	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(OC)C(O[Si](C)(C)C)=C2)C=C1O	4001.0	Semi standard non polar	33892256
4'-Methyl-(-)-epigallocatechin 3-(4-methyl-gallate),4TMS,isomer #8	COC1=C(O)C=C([C@H]2OC3=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C[C@H]2OC(=O)C2=CC(O[Si](C)(C)C)=C(OC)C(O[Si](C)(C)C)=C2)C=C1O	4006.8	Semi standard non polar	33892256
4'-Methyl-(-)-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)C=C3O[Si](C)(C)C)O[C@@H]2C2=CC(O[Si](C)(C)C)=C(OC)C(O[Si](C)(C)C)=C2)C=C1O[Si](C)(C)C	3967.1	Semi standard non polar	33892256
4'-Methyl-(-)-epigallocatechin 3-(4-methyl-gallate),5TMS,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[Si](C)(C)C)=C(OC)C(O[Si](C)(C)C)=C2)C=C1O[Si](C)(C)C	3973.4	Semi standard non polar	33892256
4'-Methyl-(-)-epigallocatechin 3-(4-methyl-gallate),5TMS,isomer #3	COC1=C(O)C=C([C@H]2OC3=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C[C@H]2OC(=O)C2=CC(O[Si](C)(C)C)=C(OC)C(O[Si](C)(C)C)=C2)C=C1O[Si](C)(C)C	3975.8	Semi standard non polar	33892256
4'-Methyl-(-)-epigallocatechin 3-(4-methyl-gallate),5TMS,isomer #4	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(OC)C(O[Si](C)(C)C)=C2)C=C1O[Si](C)(C)C	3970.1	Semi standard non polar	33892256
4'-Methyl-(-)-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(OC)C(O[Si](C)(C)C(C)(C)C)=C2)C=C1O	4746.6	Semi standard non polar	33892256
4'-Methyl-(-)-epigallocatechin 3-(4-methyl-gallate),1TBDMS,isomer #2	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(OC)C(O)=C2)C=C1O	4716.2	Semi standard non polar	33892256
4'-Methyl-(-)-epigallocatechin 3-(4-methyl-gallate),1TBDMS,isomer #3	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(OC)C(O)=C2)C=C1O	4674.2	Semi standard non polar	33892256
4'-Methyl-(-)-epigallocatechin 3-(4-methyl-gallate),1TBDMS,isomer #4	COC1=C(O)C=C([C@H]2OC3=CC(O)=CC(O)=C3C[C@H]2OC(=O)C2=CC(O)=C(OC)C(O[Si](C)(C)C(C)(C)C)=C2)C=C1O	4753.6	Semi standard non polar	33892256
4'-Methyl-(-)-epigallocatechin 3-(4-methyl-gallate),2TBDMS,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(OC)C(O[Si](C)(C)C(C)(C)C)=C2)C=C1O[Si](C)(C)C(C)(C)C	4757.2	Semi standard non polar	33892256
4'-Methyl-(-)-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(OC)C(O[Si](C)(C)C(C)(C)C)=C2)C=C1O	4697.4	Semi standard non polar	33892256
4'-Methyl-(-)-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(OC)C(O[Si](C)(C)C(C)(C)C)=C2)C=C1O	4748.4	Semi standard non polar	33892256
4'-Methyl-(-)-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[Si](C)(C)C(C)(C)C)=C(OC)C(O[Si](C)(C)C(C)(C)C)=C2)C=C1O	4787.4	Semi standard non polar	33892256
4'-Methyl-(-)-epigallocatechin 3-(4-methyl-gallate),2TBDMS,isomer #5	COC1=C(O)C=C([C@H]2OC3=CC(O[Si](C)(C)C(C)(C)C)=CC(O)=C3C[C@H]2OC(=O)C2=CC(O)=C(OC)C(O[Si](C)(C)C(C)(C)C)=C2)C=C1O	4755.1	Semi standard non polar	33892256
4'-Methyl-(-)-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(OC)C(O)=C2)C=C1O	4726.0	Semi standard non polar	33892256
4'-Methyl-(-)-epigallocatechin 3-(4-methyl-gallate),2TBDMS,isomer #7	COC1=C(O)C=C([C@H]2OC3=CC(O)=CC(O[Si](C)(C)C(C)(C)C)=C3C[C@H]2OC(=O)C2=CC(O)=C(OC)C(O[Si](C)(C)C(C)(C)C)=C2)C=C1O	4709.3	Semi standard non polar	33892256
4'-Methyl-(-)-epigallocatechin 3-(4-methyl-gallate),2TBDMS,isomer #8	COC1=C(O)C=C([C@H]2OC3=CC(O)=CC(O)=C3C[C@H]2OC(=O)C2=CC(O[Si](C)(C)C(C)(C)C)=C(OC)C(O[Si](C)(C)C(C)(C)C)=C2)C=C1O	4803.6	Semi standard non polar	33892256
4'-Methyl-(-)-epigallocatechin 3-(4-methyl-gallate),3TBDMS,isomer #1	COC1=C(O)C=C([C@H]2OC3=CC(O)=CC(O)=C3C[C@H]2OC(=O)C2=CC(O[Si](C)(C)C(C)(C)C)=C(OC)C(O[Si](C)(C)C(C)(C)C)=C2)C=C1O[Si](C)(C)C(C)(C)C	4789.0	Semi standard non polar	33892256
4'-Methyl-(-)-epigallocatechin 3-(4-methyl-gallate),3TBDMS,isomer #10	COC1=C(O)C=C([C@H]2OC3=CC(O)=CC(O[Si](C)(C)C(C)(C)C)=C3C[C@H]2OC(=O)C2=CC(O[Si](C)(C)C(C)(C)C)=C(OC)C(O[Si](C)(C)C(C)(C)C)=C2)C=C1O	4758.5	Semi standard non polar	33892256
4'-Methyl-(-)-epigallocatechin 3-(4-methyl-gallate),3TBDMS,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(OC)C(O[Si](C)(C)C(C)(C)C)=C2)C=C1O[Si](C)(C)C(C)(C)C	4727.8	Semi standard non polar	33892256
4'-Methyl-(-)-epigallocatechin 3-(4-methyl-gallate),3TBDMS,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(OC)C(O[Si](C)(C)C(C)(C)C)=C2)C=C1O[Si](C)(C)C(C)(C)C	4755.7	Semi standard non polar	33892256
4'-Methyl-(-)-epigallocatechin 3-(4-methyl-gallate),3TBDMS,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[Si](C)(C)C(C)(C)C)=C(OC)C(O[Si](C)(C)C(C)(C)C)=C2)C=C1O[Si](C)(C)C(C)(C)C	4789.5	Semi standard non polar	33892256
4'-Methyl-(-)-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(OC)C(O[Si](C)(C)C(C)(C)C)=C2)C=C1O	4783.6	Semi standard non polar	33892256
4'-Methyl-(-)-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[Si](C)(C)C(C)(C)C)=C(OC)C(O[Si](C)(C)C(C)(C)C)=C2)C=C1O	4757.6	Semi standard non polar	33892256
4'-Methyl-(-)-epigallocatechin 3-(4-methyl-gallate),3TBDMS,isomer #7	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(OC)C(O[Si](C)(C)C(C)(C)C)=C2)C=C1O	4796.8	Semi standard non polar	33892256
4'-Methyl-(-)-epigallocatechin 3-(4-methyl-gallate),3TBDMS,isomer #8	COC1=C(O)C=C([C@H]2OC3=CC(O[Si](C)(C)C(C)(C)C)=CC(O[Si](C)(C)C(C)(C)C)=C3C[C@H]2OC(=O)C2=CC(O)=C(OC)C(O[Si](C)(C)C(C)(C)C)=C2)C=C1O	4782.3	Semi standard non polar	33892256
4'-Methyl-(-)-epigallocatechin 3-(4-methyl-gallate),3TBDMS,isomer #9	COC1=C(O)C=C([C@H]2OC3=CC(O[Si](C)(C)C(C)(C)C)=CC(O)=C3C[C@H]2OC(=O)C2=CC(O[Si](C)(C)C(C)(C)C)=C(OC)C(O[Si](C)(C)C(C)(C)C)=C2)C=C1O	4795.4	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 - 4'-Methyl-(-)-epigallocatechin 3-(4-methyl-gallate) GC-MS (Non-derivatized) - 70eV, Positive	splash10-014i-0913100000-b1ee5a87a91ce8cf97d5	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4'-Methyl-(-)-epigallocatechin 3-(4-methyl-gallate) GC-MS (2 TMS) - 70eV, Positive	splash10-014i-2374019000-4b330e0d39bafe4e054b	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4'-Methyl-(-)-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
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4'-Methyl-(-)-epigallocatechin 3-(4-methyl-gallate) 10V, Positive-QTOF	splash10-000i-0901400000-2708af26a40a70e19585	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4'-Methyl-(-)-epigallocatechin 3-(4-methyl-gallate) 20V, Positive-QTOF	splash10-00dr-0900000000-9ad719d5a35bf4859ee4	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4'-Methyl-(-)-epigallocatechin 3-(4-methyl-gallate) 40V, Positive-QTOF	splash10-00dr-2900000000-3598cfcef946b0dff5d6	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4'-Methyl-(-)-epigallocatechin 3-(4-methyl-gallate) 10V, Negative-QTOF	splash10-000i-0201900000-23d594b45a82584ace7a	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4'-Methyl-(-)-epigallocatechin 3-(4-methyl-gallate) 20V, Negative-QTOF	splash10-00m1-0605900000-f363764df8038df2d150	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4'-Methyl-(-)-epigallocatechin 3-(4-methyl-gallate) 40V, Negative-QTOF	splash10-00o0-0901100000-037cf374b5b3228645e9	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4'-Methyl-(-)-epigallocatechin 3-(4-methyl-gallate) 10V, Negative-QTOF	splash10-000i-0301900000-aebeed444611ca2c198a	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4'-Methyl-(-)-epigallocatechin 3-(4-methyl-gallate) 20V, Negative-QTOF	splash10-0f80-0811900000-96c5ddcd09aec1f4a693	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4'-Methyl-(-)-epigallocatechin 3-(4-methyl-gallate) 40V, Negative-QTOF	splash10-029i-2903200000-1b6346a9d488d9b214b9	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4'-Methyl-(-)-epigallocatechin 3-(4-methyl-gallate) 10V, Positive-QTOF	splash10-0f79-0105900000-256204dbc537960c40ee	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4'-Methyl-(-)-epigallocatechin 3-(4-methyl-gallate) 20V, Positive-QTOF	splash10-014r-0905800000-2a2f7075eb023d400c7d	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4'-Methyl-(-)-epigallocatechin 3-(4-methyl-gallate) 40V, Positive-QTOF	splash10-0uy0-1927300000-e7f9d0e83108d0404989	2021-09-22	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 772	12184788	details
Urine	Expected but not Quantified	Not Quantified	Not Available	Not Available	Consuming polyphenols described by Phenol-Explorer entry 772	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

FDB029827

KNApSAcK ID

Not Available

Chemspider ID

28477210

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

23583136

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

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

Showing metabocard for 4'-Methyl-(-)-epigallocatechin 3-(4-methyl-gallate) (HMDB0041668)

MOL for HMDB0041668 (4'-Methyl-(-)-epigallocatechin 3-(4-methyl-gallate))

3D MOL for HMDB0041668 (4'-Methyl-(-)-epigallocatechin 3-(4-methyl-gallate))

3D SDF for HMDB0041668 (4'-Methyl-(-)-epigallocatechin 3-(4-methyl-gallate))

3D-SDF for HMDB0041668 (4'-Methyl-(-)-epigallocatechin 3-(4-methyl-gallate))

PDB for HMDB0041668 (4'-Methyl-(-)-epigallocatechin 3-(4-methyl-gallate))

3D PDB for HMDB0041668 (4'-Methyl-(-)-epigallocatechin 3-(4-methyl-gallate))

SMILES for HMDB0041668 (4'-Methyl-(-)-epigallocatechin 3-(4-methyl-gallate))

INCHI for HMDB0041668 (4'-Methyl-(-)-epigallocatechin 3-(4-methyl-gallate))

Structure for HMDB0041668 (4'-Methyl-(-)-epigallocatechin 3-(4-methyl-gallate))

3D Structure for HMDB0041668 (4'-Methyl-(-)-epigallocatechin 3-(4-methyl-gallate))

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra