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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 00:10:45 UTC

Update Date

2022-03-07 02:55:56 UTC

HMDB ID

HMDB0038831

Secondary Accession Numbers

HMDB38831

Metabolite Identification

Common Name

(-)-Epigallocatechin 3-cinnamate

Description

(-)-Epigallocatechin 3-cinnamate belongs to the class of organic compounds known as epigallocatechins. Epigallocatechins are compounds containing epigallocatechin or a derivative. Epigallocatechin is a flavan-3-ol containing a benzopyran-3,5,7-triol linked to a 3,4,5-hydroxyphenyl moiety (-)-Epigallocatechin 3-cinnamate is found, on average, in the highest concentration within a few different foods, such as teas (Camellia sinensis), red tea, and herbal tea and in a lower concentration in green tea and black tea. This could make (-)-epigallocatechin 3-cinnamate a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on (-)-Epigallocatechin 3-cinnamate.

Structure

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


  Mrv0541 02241207492D          

 32 35  0  0  0  0            999 V2000
   -3.0054    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7198   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7198   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0054   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2909   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2909   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5764    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5764   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8620   -1.2375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8620   -0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1475    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5670    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1475    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5670   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2814    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2814    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4343    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0054   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9959   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5670    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9959    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1475   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5670   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5670   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1475   -5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8620   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8620   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1475   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5670   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5670   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1475   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2814   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  7  6  1  0  0  0  0
  6  5  2  0  0  0  0
  5  8  1  0  0  0  0
  7 10  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  6  0  0  0
 13 11  2  0  0  0  0
 11 14  1  0  0  0  0
 12 13  1  0  0  0  0
 12 16  2  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 21  1  0  0  0  0
  2 17  1  0  0  0  0
  4 18  1  0  0  0  0
  9 31  1  6  0  0  0
 15 19  1  0  0  0  0
 12 20  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 22 27  1  0  0  0  0
 22 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  2  0  0  0  0
M  END

HMDB0038831
     RDKit          3D
(-)-Epigallocatechin 3-cinnamate
 52 55  0  0  0  0  0  0  0  0999 V2000
    1.8528   -1.4889    1.5315 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6249   -0.5703    0.7088 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7205    0.2863    0.2310 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9373    0.0706    0.6816 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0925    0.8553    0.2773 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3299    0.5530    0.8056 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4682    1.2756    0.4497 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3800    2.3105   -0.4402 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1662    2.6224   -0.9712 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0389    1.8974   -0.6110 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3219   -0.4085    0.2845 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7458   -1.2246    0.7344 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2356   -1.9993   -0.4829 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4795   -2.7334   -0.2576 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7272   -3.8882   -0.9483 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8678   -4.4497   -1.8885 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9326   -4.5533   -0.6917 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8604   -4.0939    0.2149 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0578   -4.7826    0.4495 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5675   -2.9320    0.8826 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3885   -2.2489    0.6553 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0893   -1.0745    1.3275 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8417   -0.4588    1.3975 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9872    0.9186    0.8485 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6884    1.1339   -0.3228 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8527    2.3815   -0.8719 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5598    2.5713   -2.0468 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2797    3.4700   -0.2050 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4661    4.7020   -0.7860 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5751    3.2984    0.9616 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0214    4.3915    1.5965 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4485    2.0202    1.4574 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5438    1.0828   -0.4779 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0509   -0.7584    1.4037 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4758   -0.2492    1.5125 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4358    1.0360    0.8654 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2737    2.8716   -0.7143 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0569    3.4313   -1.6757 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1035    2.1871   -1.0616 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3924   -1.9971    1.4619 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2584   -1.3055   -1.3287 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3970   -2.7262   -0.6953 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9964   -4.0148   -2.1134 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1575   -5.4734   -1.2249 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2189   -5.6329   -0.0720 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2637   -2.5363    1.5999 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6175   -0.3173    2.4961 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1091    0.2496   -0.7928 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6673    3.4978   -2.4313 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1344    5.5844   -0.4579 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0936    5.3330    1.2649 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8944    1.8858    2.3747 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
  2 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 15 17  1  0
 17 18  2  0
 18 19  1  0
 18 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 26 28  2  0
 28 29  1  0
 28 30  1  0
 30 31  1  0
 30 32  2  0
 10  5  1  0
 23 12  1  0
 32 24  1  0
 21 14  1  0
  3 33  1  0
  4 34  1  0
  6 35  1  0
  7 36  1  0
  8 37  1  0
  9 38  1  0
 10 39  1  0
 12 40  1  1
 13 41  1  0
 13 42  1  0
 16 43  1  0
 17 44  1  0
 19 45  1  0
 20 46  1  0
 23 47  1  1
 25 48  1  0
 27 49  1  0
 29 50  1  0
 31 51  1  0
 32 52  1  0
M  END


  Mrv0541 02241207492D          

 32 35  0  0  0  0            999 V2000
   -3.0054    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7198   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7198   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0054   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2909   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2909   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5764    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5764   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8620   -1.2375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8620   -0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1475    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5670    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1475    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5670   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2814    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2814    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4343    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0054   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9959   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5670    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9959    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1475   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5670   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5670   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1475   -5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8620   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8620   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1475   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5670   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5670   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1475   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2814   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  7  6  1  0  0  0  0
  6  5  2  0  0  0  0
  5  8  1  0  0  0  0
  7 10  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  6  0  0  0
 13 11  2  0  0  0  0
 11 14  1  0  0  0  0
 12 13  1  0  0  0  0
 12 16  2  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 21  1  0  0  0  0
  2 17  1  0  0  0  0
  4 18  1  0  0  0  0
  9 31  1  6  0  0  0
 15 19  1  0  0  0  0
 12 20  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 22 27  1  0  0  0  0
 22 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0038831

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C24H20O8/c25-15-10-17(26)16-12-21(31-22(29)7-6-13-4-2-1-3-5-13)24(32-20(16)11-15)14-8-18(27)23(30)19(28)9-14/h1-11,21,24-28,30H,12H2/b7-6+/t21-,24-/m1/s1

> <INCHI_KEY>
GQGIIUWXMCBYIJ-UMMIVNDFSA-N

> <FORMULA>
C24H20O8

> <MOLECULAR_WEIGHT>
436.4108

> <EXACT_MASS>
436.115817616

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
43.73089157595613

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <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 (2E)-3-phenylprop-2-enoate

> <ALOGPS_LOGP>
3.56

> <JCHEM_LOGP>
4.5254324116666655

> <ALOGPS_LOGS>
-4.65

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.267781776127691

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.637278123347285

> <JCHEM_PKA_STRONGEST_BASIC>
-4.9181214847749315

> <JCHEM_POLAR_SURFACE_AREA>
136.68

> <JCHEM_REFRACTIVITY>
115.54830000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.86e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
epigallocatechin 3-O-cinnamate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0038831
     RDKit          3D
(-)-Epigallocatechin 3-cinnamate
 52 55  0  0  0  0  0  0  0  0999 V2000
    1.8528   -1.4889    1.5315 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6249   -0.5703    0.7088 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7205    0.2863    0.2310 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9373    0.0706    0.6816 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0925    0.8553    0.2773 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3299    0.5530    0.8056 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4682    1.2756    0.4497 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3800    2.3105   -0.4402 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1662    2.6224   -0.9712 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0389    1.8974   -0.6110 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3219   -0.4085    0.2845 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7458   -1.2246    0.7344 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2356   -1.9993   -0.4829 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4795   -2.7334   -0.2576 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7272   -3.8882   -0.9483 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8678   -4.4497   -1.8885 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9326   -4.5533   -0.6917 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8604   -4.0939    0.2149 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0578   -4.7826    0.4495 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5675   -2.9320    0.8826 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3885   -2.2489    0.6553 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0893   -1.0745    1.3275 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8417   -0.4588    1.3975 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9872    0.9186    0.8485 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6884    1.1339   -0.3228 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8527    2.3815   -0.8719 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5598    2.5713   -2.0468 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2797    3.4700   -0.2050 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4661    4.7020   -0.7860 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5751    3.2984    0.9616 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0214    4.3915    1.5965 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4485    2.0202    1.4574 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5438    1.0828   -0.4779 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0509   -0.7584    1.4037 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4758   -0.2492    1.5125 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4358    1.0360    0.8654 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2737    2.8716   -0.7143 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0569    3.4313   -1.6757 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1035    2.1871   -1.0616 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3924   -1.9971    1.4619 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2584   -1.3055   -1.3287 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3970   -2.7262   -0.6953 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9964   -4.0148   -2.1134 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1575   -5.4734   -1.2249 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2189   -5.6329   -0.0720 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2637   -2.5363    1.5999 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6175   -0.3173    2.4961 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1091    0.2496   -0.7928 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6673    3.4978   -2.4313 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1344    5.5844   -0.4579 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0936    5.3330    1.2649 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8944    1.8858    2.3747 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
  2 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 15 17  1  0
 17 18  2  0
 18 19  1  0
 18 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 26 28  2  0
 28 29  1  0
 28 30  1  0
 30 31  1  0
 30 32  2  0
 10  5  1  0
 23 12  1  0
 32 24  1  0
 21 14  1  0
  3 33  1  0
  4 34  1  0
  6 35  1  0
  7 36  1  0
  8 37  1  0
  9 38  1  0
 10 39  1  0
 12 40  1  1
 13 41  1  0
 13 42  1  0
 16 43  1  0
 17 44  1  0
 19 45  1  0
 20 46  1  0
 23 47  1  1
 25 48  1  0
 27 49  1  0
 29 50  1  0
 31 51  1  0
 32 52  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  C   UNK     0      -5.610   0.000   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -6.944  -0.770   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -6.944  -2.310   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -5.610  -3.080   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -4.276  -2.310   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -4.276  -0.770   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      -2.943   0.000   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      -2.943  -3.080   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.609  -2.310   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.609  -0.770   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -0.275   0.000   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.058   2.310   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -0.275   1.540   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.058  -0.770   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.392   0.000   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.392   1.540   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      -8.277   0.000   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0      -5.610  -4.620   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0       3.726  -0.770   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0       1.058   3.850   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0       3.726   2.310   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0      -0.275  -7.700   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       1.058  -8.470   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       1.058 -10.010   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -0.275 -10.780   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -1.609 -10.010   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -1.609  -8.470   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -0.275  -6.160   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       1.058  -5.390   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       1.058  -3.850   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      -0.275  -3.080   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0       2.392  -3.080   0.000  0.00  0.00           O+0
CONECT    1    2    6                                                       
CONECT    2    1    3   17                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5   18                                                  
CONECT    5    4    6    8                                                  
CONECT    6    1    7    5                                                  
CONECT    7    6   10                                                       
CONECT    8    5    9                                                       
CONECT    9    8   10   31                                                  
CONECT   10    7    9   11                                                  
CONECT   11   10   13   14                                                  
CONECT   12   13   16   20                                                  
CONECT   13   11   12                                                       
CONECT   14   11   15                                                       
CONECT   15   14   16   19                                                  
CONECT   16   12   15   21                                                  
CONECT   17    2                                                            
CONECT   18    4                                                            
CONECT   19   15                                                            
CONECT   20   12                                                            
CONECT   21   16                                                            
CONECT   22   23   27   28                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   22                                                       
CONECT   28   22   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31   32                                                  
CONECT   31    9   30                                                       
CONECT   32   30                                                            
MASTER        0    0    0    0    0    0    0    0   32    0   70    0
END

COMPND    HMDB0038831
HETATM    1  O1  UNL     1       1.853  -1.489   1.532  1.00  0.00           O  
HETATM    2  C1  UNL     1       1.625  -0.570   0.709  1.00  0.00           C  
HETATM    3  C2  UNL     1       2.720   0.286   0.231  1.00  0.00           C  
HETATM    4  C3  UNL     1       3.937   0.071   0.682  1.00  0.00           C  
HETATM    5  C4  UNL     1       5.092   0.855   0.277  1.00  0.00           C  
HETATM    6  C5  UNL     1       6.330   0.553   0.806  1.00  0.00           C  
HETATM    7  C6  UNL     1       7.468   1.276   0.450  1.00  0.00           C  
HETATM    8  C7  UNL     1       7.380   2.311  -0.440  1.00  0.00           C  
HETATM    9  C8  UNL     1       6.166   2.622  -0.971  1.00  0.00           C  
HETATM   10  C9  UNL     1       5.039   1.897  -0.611  1.00  0.00           C  
HETATM   11  O2  UNL     1       0.322  -0.408   0.285  1.00  0.00           O  
HETATM   12  C10 UNL     1      -0.746  -1.225   0.734  1.00  0.00           C  
HETATM   13  C11 UNL     1      -1.236  -1.999  -0.483  1.00  0.00           C  
HETATM   14  C12 UNL     1      -2.479  -2.733  -0.258  1.00  0.00           C  
HETATM   15  C13 UNL     1      -2.727  -3.888  -0.948  1.00  0.00           C  
HETATM   16  O3  UNL     1      -1.868  -4.450  -1.889  1.00  0.00           O  
HETATM   17  C14 UNL     1      -3.933  -4.553  -0.692  1.00  0.00           C  
HETATM   18  C15 UNL     1      -4.860  -4.094   0.215  1.00  0.00           C  
HETATM   19  O4  UNL     1      -6.058  -4.783   0.450  1.00  0.00           O  
HETATM   20  C16 UNL     1      -4.568  -2.932   0.883  1.00  0.00           C  
HETATM   21  C17 UNL     1      -3.388  -2.249   0.655  1.00  0.00           C  
HETATM   22  O5  UNL     1      -3.089  -1.075   1.327  1.00  0.00           O  
HETATM   23  C18 UNL     1      -1.842  -0.459   1.397  1.00  0.00           C  
HETATM   24  C19 UNL     1      -1.987   0.919   0.848  1.00  0.00           C  
HETATM   25  C20 UNL     1      -2.688   1.134  -0.323  1.00  0.00           C  
HETATM   26  C21 UNL     1      -2.853   2.382  -0.872  1.00  0.00           C  
HETATM   27  O6  UNL     1      -3.560   2.571  -2.047  1.00  0.00           O  
HETATM   28  C22 UNL     1      -2.280   3.470  -0.205  1.00  0.00           C  
HETATM   29  O7  UNL     1      -2.466   4.702  -0.786  1.00  0.00           O  
HETATM   30  C23 UNL     1      -1.575   3.298   0.962  1.00  0.00           C  
HETATM   31  O8  UNL     1      -1.021   4.392   1.597  1.00  0.00           O  
HETATM   32  C24 UNL     1      -1.449   2.020   1.457  1.00  0.00           C  
HETATM   33  H1  UNL     1       2.544   1.083  -0.478  1.00  0.00           H  
HETATM   34  H2  UNL     1       4.051  -0.758   1.404  1.00  0.00           H  
HETATM   35  H3  UNL     1       6.476  -0.249   1.512  1.00  0.00           H  
HETATM   36  H4  UNL     1       8.436   1.036   0.865  1.00  0.00           H  
HETATM   37  H5  UNL     1       8.274   2.872  -0.714  1.00  0.00           H  
HETATM   38  H6  UNL     1       6.057   3.431  -1.676  1.00  0.00           H  
HETATM   39  H7  UNL     1       4.103   2.187  -1.062  1.00  0.00           H  
HETATM   40  H8  UNL     1      -0.392  -1.997   1.462  1.00  0.00           H  
HETATM   41  H9  UNL     1      -1.258  -1.306  -1.329  1.00  0.00           H  
HETATM   42  H10 UNL     1      -0.397  -2.726  -0.695  1.00  0.00           H  
HETATM   43  H11 UNL     1      -0.996  -4.015  -2.113  1.00  0.00           H  
HETATM   44  H12 UNL     1      -4.157  -5.473  -1.225  1.00  0.00           H  
HETATM   45  H13 UNL     1      -6.219  -5.633  -0.072  1.00  0.00           H  
HETATM   46  H14 UNL     1      -5.264  -2.536   1.600  1.00  0.00           H  
HETATM   47  H15 UNL     1      -1.618  -0.317   2.496  1.00  0.00           H  
HETATM   48  H16 UNL     1      -3.109   0.250  -0.793  1.00  0.00           H  
HETATM   49  H17 UNL     1      -3.667   3.498  -2.431  1.00  0.00           H  
HETATM   50  H18 UNL     1      -2.134   5.584  -0.458  1.00  0.00           H  
HETATM   51  H19 UNL     1      -1.094   5.333   1.265  1.00  0.00           H  
HETATM   52  H20 UNL     1      -0.894   1.886   2.375  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3   11
CONECT    3    4    4   33
CONECT    4    5   34
CONECT    5    6    6   10
CONECT    6    7   35
CONECT    7    8    8   36
CONECT    8    9   37
CONECT    9   10   10   38
CONECT   10   39
CONECT   11   12
CONECT   12   13   23   40
CONECT   13   14   41   42
CONECT   14   15   15   21
CONECT   15   16   17
CONECT   16   43
CONECT   17   18   18   44
CONECT   18   19   20
CONECT   19   45
CONECT   20   21   21   46
CONECT   21   22
CONECT   22   23
CONECT   23   24   47
CONECT   24   25   25   32
CONECT   25   26   48
CONECT   26   27   28   28
CONECT   27   49
CONECT   28   29   30
CONECT   29   50
CONECT   30   31   32   32
CONECT   31   51
CONECT   32   52
END

HMDB0038831
     RDKit          3D
(-)-Epigallocatechin 3-cinnamate
 52 55  0  0  0  0  0  0  0  0999 V2000
    1.8528   -1.4889    1.5315 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6249   -0.5703    0.7088 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7205    0.2863    0.2310 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9373    0.0706    0.6816 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0925    0.8553    0.2773 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3299    0.5530    0.8056 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4682    1.2756    0.4497 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3800    2.3105   -0.4402 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1662    2.6224   -0.9712 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0389    1.8974   -0.6110 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3219   -0.4085    0.2845 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7458   -1.2246    0.7344 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2356   -1.9993   -0.4829 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4795   -2.7334   -0.2576 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7272   -3.8882   -0.9483 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8678   -4.4497   -1.8885 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9326   -4.5533   -0.6917 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8604   -4.0939    0.2149 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0578   -4.7826    0.4495 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5675   -2.9320    0.8826 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3885   -2.2489    0.6553 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0893   -1.0745    1.3275 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8417   -0.4588    1.3975 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9872    0.9186    0.8485 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6884    1.1339   -0.3228 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8527    2.3815   -0.8719 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5598    2.5713   -2.0468 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2797    3.4700   -0.2050 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4661    4.7020   -0.7860 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5751    3.2984    0.9616 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0214    4.3915    1.5965 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4485    2.0202    1.4574 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5438    1.0828   -0.4779 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0509   -0.7584    1.4037 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4758   -0.2492    1.5125 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4358    1.0360    0.8654 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2737    2.8716   -0.7143 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0569    3.4313   -1.6757 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1035    2.1871   -1.0616 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3924   -1.9971    1.4619 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2584   -1.3055   -1.3287 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3970   -2.7262   -0.6953 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9964   -4.0148   -2.1134 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1575   -5.4734   -1.2249 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2189   -5.6329   -0.0720 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2637   -2.5363    1.5999 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6175   -0.3173    2.4961 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1091    0.2496   -0.7928 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6673    3.4978   -2.4313 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1344    5.5844   -0.4579 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0936    5.3330    1.2649 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8944    1.8858    2.3747 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
  2 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 15 17  1  0
 17 18  2  0
 18 19  1  0
 18 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 26 28  2  0
 28 29  1  0
 28 30  1  0
 30 31  1  0
 30 32  2  0
 10  5  1  0
 23 12  1  0
 32 24  1  0
 21 14  1  0
  3 33  1  0
  4 34  1  0
  6 35  1  0
  7 36  1  0
  8 37  1  0
  9 38  1  0
 10 39  1  0
 12 40  1  1
 13 41  1  0
 13 42  1  0
 16 43  1  0
 17 44  1  0
 19 45  1  0
 20 46  1  0
 23 47  1  1
 25 48  1  0
 27 49  1  0
 29 50  1  0
 31 51  1  0
 32 52  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
(-)-Epigallocatechin 3-cinnamic acid	Generator
(-)-Epigallocatechin 3-O-cinnamate	HMDB
3-Cinnamoylepigallocatechin	HMDB
Epigallocatechin 3-cinnamate	HMDB
Epigallocatechin 3-O-cinnamate	HMDB
Epigallocatechin 3-O-cinnamic acid	Generator
Epigallocatechin 3-cinnamic acid	Generator

Chemical Formula

C₂₄H₂₀O₈

Average Molecular Weight

436.4108

Monoisotopic Molecular Weight

436.115817616

IUPAC Name

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

Traditional Name

epigallocatechin 3-O-cinnamate

CAS Registry Number

108907-46-6

SMILES

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

InChI Identifier

InChI=1S/C24H20O8/c25-15-10-17(26)16-12-21(31-22(29)7-6-13-4-2-1-3-5-13)24(32-20(16)11-15)14-8-18(27)23(30)19(28)9-14/h1-11,21,24-28,30H,12H2/b7-6+/t21-,24-/m1/s1

InChI Key

GQGIIUWXMCBYIJ-UMMIVNDFSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as epigallocatechins. Epigallocatechins are compounds containing epigallocatechin or a derivative. Epigallocatechin is a flavan-3-ol containing a benzopyran-3,5,7-triol linked to a 3,4,5-hydroxyphenyl moiety.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Flavonoids

Sub Class

Flavans

Direct Parent

Epigallocatechins

Alternative Parents

Substituents

Epigallocatechin
Hydroxyflavonoid
3'-hydroxyflavonoid
4'-hydroxyflavonoid
5-hydroxyflavonoid
7-hydroxyflavonoid
Cinnamic acid or derivatives
Cinnamic acid ester
Benzopyran
Chromane
1-benzopyran
Pyrogallol derivative
Benzenetriol
Styrene
1-hydroxy-4-unsubstituted benzenoid
Phenol
Alkyl aryl ether
1-hydroxy-2-unsubstituted benzenoid
Fatty acid ester
Benzenoid
Fatty acyl
Monocyclic benzene moiety
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Carboxylic acid ester
Carboxylic acid derivative
Polyol
Organoheterocyclic compound
Oxacycle
Monocarboxylic acid or derivatives
Ether
Carbonyl group
Organooxygen compound
Organic oxide
Organic oxygen compound
Hydrocarbon derivative
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Flavans, Flavanols and Leucoanthocyanidins (LMPK12020116 )

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Membrane (HMDB: HMDB0038831)
Cell membrane (HMDB: HMDB0038831)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0038831)

Source

Exogenous

Exogenous (HMDB: HMDB0038831)

Food

Food (HMDB: HMDB0038831)

Tea

Endogenous

Plant

Plant (HMDB: HMDB0038831)

Process

Not Available

Role

Biological role

Nutrient (HMDB: HMDB0038831)

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	0.0099 g/L	ALOGPS
logP	3.56	ALOGPS
logP	4.53	ChemAxon
logS	-4.6	ALOGPS
pKa (Strongest Acidic)	8.64	ChemAxon
pKa (Strongest Basic)	-4.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	136.68 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	115.55 m³·mol⁻¹	ChemAxon
Polarizability	43.73 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	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
DeepCCS	[M+H]+	203.354	30932474
DeepCCS	[M-H]-	200.958	30932474
DeepCCS	[M-2H]-	234.054	30932474
DeepCCS	[M+Na]+	209.266	30932474
AllCCS	[M+H]+	204.5	32859911
AllCCS	[M+H-H2O]+	201.9	32859911
AllCCS	[M+NH4]+	206.8	32859911
AllCCS	[M+Na]+	207.5	32859911
AllCCS	[M-H]-	199.7	32859911
AllCCS	[M+Na-2H]-	199.4	32859911
AllCCS	[M+HCOO]-	199.3	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.	6.49 minutes	32390414
Predicted by Siyang on May 30, 2022	12.883 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	2.19 minutes	32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid	30.0 seconds	40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	2157.3 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	212.8 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	165.9 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	143.5 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	169.7 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	751.4 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	534.4 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	316.1 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	1038.2 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	491.7 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	1419.2 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	311.2 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	426.7 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	317.8 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	300.9 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	52.8 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
(-)-Epigallocatechin 3-cinnamate	OC1=CC2=C(C[C@@H](OC(=O)\C=C\C3=CC=CC=C3)[C@H](O2)C2=CC(O)=C(O)C(O)=C2)C(O)=C1	6513.5	Standard polar	33892256
(-)-Epigallocatechin 3-cinnamate	OC1=CC2=C(C[C@@H](OC(=O)\C=C\C3=CC=CC=C3)[C@H](O2)C2=CC(O)=C(O)C(O)=C2)C(O)=C1	4210.3	Standard non polar	33892256
(-)-Epigallocatechin 3-cinnamate	OC1=CC2=C(C[C@@H](OC(=O)\C=C\C3=CC=CC=C3)[C@H](O2)C2=CC(O)=C(O)C(O)=C2)C(O)=C1	4513.4	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
(-)-Epigallocatechin 3-cinnamate,1TMS,isomer #1	C[Si](C)(C)OC1=CC(O)=C2C[C@@H](OC(=O)/C=C/C3=CC=CC=C3)[C@@H](C3=CC(O)=C(O)C(O)=C3)OC2=C1	4224.5	Semi standard non polar	33892256
(-)-Epigallocatechin 3-cinnamate,1TMS,isomer #2	C[Si](C)(C)OC1=CC([C@H]2OC3=CC(O)=CC(O)=C3C[C@H]2OC(=O)/C=C/C2=CC=CC=C2)=CC(O)=C1O	4201.3	Semi standard non polar	33892256
(-)-Epigallocatechin 3-cinnamate,1TMS,isomer #3	C[Si](C)(C)OC1=C(O)C=C([C@H]2OC3=CC(O)=CC(O)=C3C[C@H]2OC(=O)/C=C/C2=CC=CC=C2)C=C1O	4183.2	Semi standard non polar	33892256
(-)-Epigallocatechin 3-cinnamate,1TMS,isomer #4	C[Si](C)(C)OC1=CC(O)=CC2=C1C[C@@H](OC(=O)/C=C/C1=CC=CC=C1)[C@@H](C1=CC(O)=C(O)C(O)=C1)O2	4177.3	Semi standard non polar	33892256
(-)-Epigallocatechin 3-cinnamate,2TMS,isomer #1	C[Si](C)(C)OC1=CC2=C(C[C@@H](OC(=O)/C=C/C3=CC=CC=C3)[C@@H](C3=CC(O)=C(O)C(O)=C3)O2)C(O[Si](C)(C)C)=C1	4001.6	Semi standard non polar	33892256
(-)-Epigallocatechin 3-cinnamate,2TMS,isomer #2	C[Si](C)(C)OC1=CC(O)=C2C[C@@H](OC(=O)/C=C/C3=CC=CC=C3)[C@@H](C3=CC(O)=C(O)C(O[Si](C)(C)C)=C3)OC2=C1	4035.2	Semi standard non polar	33892256
(-)-Epigallocatechin 3-cinnamate,2TMS,isomer #3	C[Si](C)(C)OC1=CC(O)=C2C[C@@H](OC(=O)/C=C/C3=CC=CC=C3)[C@@H](C3=CC(O)=C(O[Si](C)(C)C)C(O)=C3)OC2=C1	4035.8	Semi standard non polar	33892256
(-)-Epigallocatechin 3-cinnamate,2TMS,isomer #4	C[Si](C)(C)OC1=CC([C@H]2OC3=CC(O)=CC(O[Si](C)(C)C)=C3C[C@H]2OC(=O)/C=C/C2=CC=CC=C2)=CC(O)=C1O	4023.5	Semi standard non polar	33892256
(-)-Epigallocatechin 3-cinnamate,2TMS,isomer #5	C[Si](C)(C)OC1=CC([C@H]2OC3=CC(O)=CC(O)=C3C[C@H]2OC(=O)/C=C/C2=CC=CC=C2)=CC(O[Si](C)(C)C)=C1O	4084.5	Semi standard non polar	33892256
(-)-Epigallocatechin 3-cinnamate,2TMS,isomer #6	C[Si](C)(C)OC1=CC([C@H]2OC3=CC(O)=CC(O)=C3C[C@H]2OC(=O)/C=C/C2=CC=CC=C2)=CC(O)=C1O[Si](C)(C)C	4041.4	Semi standard non polar	33892256
(-)-Epigallocatechin 3-cinnamate,2TMS,isomer #7	C[Si](C)(C)OC1=CC(O)=CC2=C1C[C@@H](OC(=O)/C=C/C1=CC=CC=C1)[C@@H](C1=CC(O)=C(O[Si](C)(C)C)C(O)=C1)O2	3995.3	Semi standard non polar	33892256
(-)-Epigallocatechin 3-cinnamate,3TMS,isomer #1	C[Si](C)(C)OC1=CC2=C(C[C@@H](OC(=O)/C=C/C3=CC=CC=C3)[C@@H](C3=CC(O)=C(O)C(O[Si](C)(C)C)=C3)O2)C(O[Si](C)(C)C)=C1	3911.3	Semi standard non polar	33892256
(-)-Epigallocatechin 3-cinnamate,3TMS,isomer #2	C[Si](C)(C)OC1=CC2=C(C[C@@H](OC(=O)/C=C/C3=CC=CC=C3)[C@@H](C3=CC(O)=C(O[Si](C)(C)C)C(O)=C3)O2)C(O[Si](C)(C)C)=C1	3915.2	Semi standard non polar	33892256
(-)-Epigallocatechin 3-cinnamate,3TMS,isomer #3	C[Si](C)(C)OC1=CC(O)=C2C[C@@H](OC(=O)/C=C/C3=CC=CC=C3)[C@@H](C3=CC(O[Si](C)(C)C)=C(O)C(O[Si](C)(C)C)=C3)OC2=C1	3988.8	Semi standard non polar	33892256
(-)-Epigallocatechin 3-cinnamate,3TMS,isomer #4	C[Si](C)(C)OC1=CC(O)=C2C[C@@H](OC(=O)/C=C/C3=CC=CC=C3)[C@@H](C3=CC(O)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)OC2=C1	3947.1	Semi standard non polar	33892256
(-)-Epigallocatechin 3-cinnamate,3TMS,isomer #5	C[Si](C)(C)OC1=CC([C@H]2OC3=CC(O)=CC(O[Si](C)(C)C)=C3C[C@H]2OC(=O)/C=C/C2=CC=CC=C2)=CC(O[Si](C)(C)C)=C1O	3978.5	Semi standard non polar	33892256
(-)-Epigallocatechin 3-cinnamate,3TMS,isomer #6	C[Si](C)(C)OC1=CC(O)=CC2=C1C[C@@H](OC(=O)/C=C/C1=CC=CC=C1)[C@@H](C1=CC(O)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C1)O2	3927.2	Semi standard non polar	33892256
(-)-Epigallocatechin 3-cinnamate,3TMS,isomer #7	C[Si](C)(C)OC1=CC([C@H]2OC3=CC(O)=CC(O)=C3C[C@H]2OC(=O)/C=C/C2=CC=CC=C2)=CC(O[Si](C)(C)C)=C1O[Si](C)(C)C	3978.6	Semi standard non polar	33892256
(-)-Epigallocatechin 3-cinnamate,4TMS,isomer #1	C[Si](C)(C)OC1=CC2=C(C[C@@H](OC(=O)/C=C/C3=CC=CC=C3)[C@@H](C3=CC(O[Si](C)(C)C)=C(O)C(O[Si](C)(C)C)=C3)O2)C(O[Si](C)(C)C)=C1	3958.1	Semi standard non polar	33892256
(-)-Epigallocatechin 3-cinnamate,4TMS,isomer #2	C[Si](C)(C)OC1=CC2=C(C[C@@H](OC(=O)/C=C/C3=CC=CC=C3)[C@@H](C3=CC(O)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)O2)C(O[Si](C)(C)C)=C1	3911.9	Semi standard non polar	33892256
(-)-Epigallocatechin 3-cinnamate,4TMS,isomer #3	C[Si](C)(C)OC1=CC(O)=C2C[C@@H](OC(=O)/C=C/C3=CC=CC=C3)[C@@H](C3=CC(O[Si](C)(C)C)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)OC2=C1	3969.3	Semi standard non polar	33892256
(-)-Epigallocatechin 3-cinnamate,4TMS,isomer #4	C[Si](C)(C)OC1=CC(O)=CC2=C1C[C@@H](OC(=O)/C=C/C1=CC=CC=C1)[C@@H](C1=CC(O[Si](C)(C)C)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C1)O2	3959.6	Semi standard non polar	33892256
(-)-Epigallocatechin 3-cinnamate,5TMS,isomer #1	C[Si](C)(C)OC1=CC2=C(C[C@@H](OC(=O)/C=C/C3=CC=CC=C3)[C@@H](C3=CC(O[Si](C)(C)C)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)O2)C(O[Si](C)(C)C)=C1	3931.5	Semi standard non polar	33892256
(-)-Epigallocatechin 3-cinnamate,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1=CC(O)=C2C[C@@H](OC(=O)/C=C/C3=CC=CC=C3)[C@@H](C3=CC(O)=C(O)C(O)=C3)OC2=C1	4482.9	Semi standard non polar	33892256
(-)-Epigallocatechin 3-cinnamate,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1=CC([C@H]2OC3=CC(O)=CC(O)=C3C[C@H]2OC(=O)/C=C/C2=CC=CC=C2)=CC(O)=C1O	4504.8	Semi standard non polar	33892256
(-)-Epigallocatechin 3-cinnamate,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1=C(O)C=C([C@H]2OC3=CC(O)=CC(O)=C3C[C@H]2OC(=O)/C=C/C2=CC=CC=C2)C=C1O	4474.7	Semi standard non polar	33892256
(-)-Epigallocatechin 3-cinnamate,1TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1=CC(O)=CC2=C1C[C@@H](OC(=O)/C=C/C1=CC=CC=C1)[C@@H](C1=CC(O)=C(O)C(O)=C1)O2	4463.5	Semi standard non polar	33892256
(-)-Epigallocatechin 3-cinnamate,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1=CC2=C(C[C@@H](OC(=O)/C=C/C3=CC=CC=C3)[C@@H](C3=CC(O)=C(O)C(O)=C3)O2)C(O[Si](C)(C)C(C)(C)C)=C1	4507.5	Semi standard non polar	33892256
(-)-Epigallocatechin 3-cinnamate,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1=CC(O)=C2C[C@@H](OC(=O)/C=C/C3=CC=CC=C3)[C@@H](C3=CC(O)=C(O)C(O[Si](C)(C)C(C)(C)C)=C3)OC2=C1	4569.5	Semi standard non polar	33892256
(-)-Epigallocatechin 3-cinnamate,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1=CC(O)=C2C[C@@H](OC(=O)/C=C/C3=CC=CC=C3)[C@@H](C3=CC(O)=C(O[Si](C)(C)C(C)(C)C)C(O)=C3)OC2=C1	4576.9	Semi standard non polar	33892256
(-)-Epigallocatechin 3-cinnamate,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1=CC([C@H]2OC3=CC(O)=CC(O[Si](C)(C)C(C)(C)C)=C3C[C@H]2OC(=O)/C=C/C2=CC=CC=C2)=CC(O)=C1O	4542.1	Semi standard non polar	33892256
(-)-Epigallocatechin 3-cinnamate,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC1=CC([C@H]2OC3=CC(O)=CC(O)=C3C[C@H]2OC(=O)/C=C/C2=CC=CC=C2)=CC(O[Si](C)(C)C(C)(C)C)=C1O	4632.7	Semi standard non polar	33892256
(-)-Epigallocatechin 3-cinnamate,2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC1=CC([C@H]2OC3=CC(O)=CC(O)=C3C[C@H]2OC(=O)/C=C/C2=CC=CC=C2)=CC(O)=C1O[Si](C)(C)C(C)(C)C	4576.9	Semi standard non polar	33892256
(-)-Epigallocatechin 3-cinnamate,2TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC1=CC(O)=CC2=C1C[C@@H](OC(=O)/C=C/C1=CC=CC=C1)[C@@H](C1=CC(O)=C(O[Si](C)(C)C(C)(C)C)C(O)=C1)O2	4548.5	Semi standard non polar	33892256
(-)-Epigallocatechin 3-cinnamate,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1=CC2=C(C[C@@H](OC(=O)/C=C/C3=CC=CC=C3)[C@@H](C3=CC(O)=C(O)C(O[Si](C)(C)C(C)(C)C)=C3)O2)C(O[Si](C)(C)C(C)(C)C)=C1	4624.3	Semi standard non polar	33892256
(-)-Epigallocatechin 3-cinnamate,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1=CC2=C(C[C@@H](OC(=O)/C=C/C3=CC=CC=C3)[C@@H](C3=CC(O)=C(O[Si](C)(C)C(C)(C)C)C(O)=C3)O2)C(O[Si](C)(C)C(C)(C)C)=C1	4669.0	Semi standard non polar	33892256
(-)-Epigallocatechin 3-cinnamate,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1=CC(O)=C2C[C@@H](OC(=O)/C=C/C3=CC=CC=C3)[C@@H](C3=CC(O[Si](C)(C)C(C)(C)C)=C(O)C(O[Si](C)(C)C(C)(C)C)=C3)OC2=C1	4693.3	Semi standard non polar	33892256
(-)-Epigallocatechin 3-cinnamate,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1=CC(O)=C2C[C@@H](OC(=O)/C=C/C3=CC=CC=C3)[C@@H](C3=CC(O)=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C3)OC2=C1	4641.0	Semi standard non polar	33892256
(-)-Epigallocatechin 3-cinnamate,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC1=CC([C@H]2OC3=CC(O)=CC(O[Si](C)(C)C(C)(C)C)=C3C[C@H]2OC(=O)/C=C/C2=CC=CC=C2)=CC(O[Si](C)(C)C(C)(C)C)=C1O	4685.9	Semi standard non polar	33892256
(-)-Epigallocatechin 3-cinnamate,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC1=CC(O)=CC2=C1C[C@@H](OC(=O)/C=C/C1=CC=CC=C1)[C@@H](C1=CC(O)=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C1)O2	4628.0	Semi standard non polar	33892256
(-)-Epigallocatechin 3-cinnamate,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC1=CC([C@H]2OC3=CC(O)=CC(O)=C3C[C@H]2OC(=O)/C=C/C2=CC=CC=C2)=CC(O[Si](C)(C)C(C)(C)C)=C1O[Si](C)(C)C(C)(C)C	4672.8	Semi standard non polar	33892256
(-)-Epigallocatechin 3-cinnamate,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1=CC2=C(C[C@@H](OC(=O)/C=C/C3=CC=CC=C3)[C@@H](C3=CC(O[Si](C)(C)C(C)(C)C)=C(O)C(O[Si](C)(C)C(C)(C)C)=C3)O2)C(O[Si](C)(C)C(C)(C)C)=C1	4823.2	Semi standard non polar	33892256
(-)-Epigallocatechin 3-cinnamate,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1=CC2=C(C[C@@H](OC(=O)/C=C/C3=CC=CC=C3)[C@@H](C3=CC(O)=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C3)O2)C(O[Si](C)(C)C(C)(C)C)=C1	4783.4	Semi standard non polar	33892256
(-)-Epigallocatechin 3-cinnamate,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1=CC(O)=C2C[C@@H](OC(=O)/C=C/C3=CC=CC=C3)[C@@H](C3=CC(O[Si](C)(C)C(C)(C)C)=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C3)OC2=C1	4772.5	Semi standard non polar	33892256
(-)-Epigallocatechin 3-cinnamate,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1=CC(O)=CC2=C1C[C@@H](OC(=O)/C=C/C1=CC=CC=C1)[C@@H](C1=CC(O[Si](C)(C)C(C)(C)C)=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C1)O2	4758.6	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-cinnamate GC-MS (Non-derivatized) - 70eV, Positive	splash10-0udr-0930000000-9da718ce19fa91908b05	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (-)-Epigallocatechin 3-cinnamate GC-MS (3 TMS) - 70eV, Positive	splash10-001i-1900021000-34ff3208a73da7e09859	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (-)-Epigallocatechin 3-cinnamate GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (-)-Epigallocatechin 3-cinnamate 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 - (-)-Epigallocatechin 3-cinnamate 10V, Positive-QTOF	splash10-000i-0911300000-4a4766cd580830447497	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (-)-Epigallocatechin 3-cinnamate 20V, Positive-QTOF	splash10-05a9-0911000000-e7e1f0cc332f64525e3f	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (-)-Epigallocatechin 3-cinnamate 40V, Positive-QTOF	splash10-0079-2900000000-3bb436d3693de5997878	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (-)-Epigallocatechin 3-cinnamate 10V, Negative-QTOF	splash10-000i-0404900000-9ad7afabf4353db7a946	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (-)-Epigallocatechin 3-cinnamate 20V, Negative-QTOF	splash10-054t-1934200000-5028f06602c253be48ab	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (-)-Epigallocatechin 3-cinnamate 40V, Negative-QTOF	splash10-004i-0900000000-c9da52ca64335525165d	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (-)-Epigallocatechin 3-cinnamate 10V, Positive-QTOF	splash10-000i-0301900000-e2350b74601510f86696	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (-)-Epigallocatechin 3-cinnamate 20V, Positive-QTOF	splash10-0f79-0921200000-342a878854e0816d7272	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (-)-Epigallocatechin 3-cinnamate 40V, Positive-QTOF	splash10-0udi-0911000000-6493bb28da78c61c6aad	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (-)-Epigallocatechin 3-cinnamate 10V, Negative-QTOF	splash10-000i-0002900000-4c63e24e45e1f6cd31b0	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (-)-Epigallocatechin 3-cinnamate 20V, Negative-QTOF	splash10-000i-0932400000-26caae526e7d10ddcfff	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (-)-Epigallocatechin 3-cinnamate 40V, Negative-QTOF	splash10-0fb9-6944100000-e68ec6da2ae59b7b8c44	2021-09-23	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Membrane

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB018264

KNApSAcK ID

C00008904

Chemspider ID

10258687

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

21629801

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-cinnamate (HMDB0038831)

MOL for HMDB0038831 ((-)-Epigallocatechin 3-cinnamate)

3D MOL for HMDB0038831 ((-)-Epigallocatechin 3-cinnamate)

3D SDF for HMDB0038831 ((-)-Epigallocatechin 3-cinnamate)

3D-SDF for HMDB0038831 ((-)-Epigallocatechin 3-cinnamate)

PDB for HMDB0038831 ((-)-Epigallocatechin 3-cinnamate)

3D PDB for HMDB0038831 ((-)-Epigallocatechin 3-cinnamate)

SMILES for HMDB0038831 ((-)-Epigallocatechin 3-cinnamate)

INCHI for HMDB0038831 ((-)-Epigallocatechin 3-cinnamate)

Structure for HMDB0038831 ((-)-Epigallocatechin 3-cinnamate)

3D Structure for HMDB0038831 ((-)-Epigallocatechin 3-cinnamate)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra