Marvin  01260711352D          

 22 24  0  0  0  0            999 V2000
   -1.3450    2.4813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0576    1.2427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6299    2.0698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6287    1.2448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0864    0.8333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0840    2.4834    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0588    2.0677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7733    2.4802    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3425    0.8312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3425    0.0062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7990    2.0719    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5135    2.4844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5135    3.3094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2280    2.0719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8002    1.2469    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5147    0.8344    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9424    3.3094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6569    3.7219    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2280    3.7219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2280    4.5469    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9424    2.4844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6569    2.0719    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1  3  2  0  0  0  0
  7  2  2  0  0  0  0
  2  9  1  0  0  0  0
  9  4  2  0  0  0  0
  6  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  6 11  1  0  0  0  0
  5 15  1  0  0  0  0
 15 11  1  0  0  0  0
  7  8  1  0  0  0  0
  9 10  1  0  0  0  0
 11 12  1  6  0  0  0
 13 12  1  0  0  0  0
 12 14  2  0  0  0  0
 19 13  2  0  0  0  0
 19 17  1  0  0  0  0
 14 21  1  0  0  0  0
 21 17  2  0  0  0  0
 15 16  1  6  0  0  0
 17 18  1  0  0  0  0
 19 20  1  0  0  0  0
 21 22  1  0  0  0  0
M  END
> <ID>
CHEBI:42255

> <NAME>
(-)-epigallocatechin

> <DEFINITION>
A flavan-3,3',4',5,5',7-hexol having (2R,3R)-configuration.

> <STAR>
3

> <SECONDARY_ID>
CHEBI:31029; CHEBI:42251

> <SYNONYM>
L-Epigallocatechin; Epigallocatechol; Epigallocatechol; 2,3-cis-epigallocatechin; (2R,3R)-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromene-3,5,7-triol; (-)-Epigallocatechin; (-)-3,3',4',5,5',7-Flavanhexol

> <IUPAC_NAME>
(2R,3R)-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromene-3,5,7-triol

> <FORMULA>
C15H14O7

> <MASS>
306.26746

> <MONOISOTOPIC_MASS>
306.07395

> <CHARGE>
0

> <SMILES>
O[C@@H]1Cc2c(O)cc(O)cc2O[C@@H]1c1cc(O)c(O)c(O)c1

> <INCHI>
InChI=1S/C15H14O7/c16-7-3-9(17)8-5-12(20)15(22-13(8)4-7)6-1-10(18)14(21)11(19)2-6/h1-4,12,15-21H,5H2/t12-,15-/m1/s1

> <INCHIKEY>
XMOCLSLCDHWDHP-IUODEOHRSA-N

> <BEILSTEIN_REGISTRY_NUMBER>
3655868

> <CAS_REGISTRY_NUMBER>
970-74-1

> <REAXYS_REGISTRY_NUMBER>
94057

> <CHEMIDPLUS>
970-74-1

> <KEGG_COMPOUND_ACCESSION>
C12136

> <KNAPSACK_ACCESSION>
C00008818

> <LINCS_ACCESSION>
LSM-20967

> <LIPID_MAPS_INSTANCE_ACCESSION>
LMPK12020004

> <METACYC_ACCESSION>
CPD-10411

> <PDBECHEM_ACCESSION>
EGT

> <PUBMED_CITATION>
10775337; 19653629; 19937856

$$$$