Marvin  02051316422D          

 21 23  0  0  0  0            999 V2000
   -0.7027   -0.2208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0118    0.1917    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7027   -1.0457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0118   -1.4582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7261   -1.0457    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7261   -0.2208    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4172    0.1917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4172   -1.4582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1317   -1.0456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1317   -0.2206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4407   -1.4582    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4172   -2.2832    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8461    0.1919    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4407    0.1917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4407    1.0168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1551   -0.2208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1551    1.4293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8696    0.1917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8696    1.0168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1551    2.2543    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5841    1.4293    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  2  0  0  0  0
  7  1  1  0  0  0  0
  6  2  1  0  0  0  0
  4  3  1  0  0  0  0
  8  3  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  5 11  1  1  0  0  0
  6 14  1  6  0  0  0
 10  7  2  0  0  0  0
  9  8  2  0  0  0  0
 12  8  1  0  0  0  0
 10  9  1  0  0  0  0
 13 10  1  0  0  0  0
 15 14  2  0  0  0  0
 16 14  1  0  0  0  0
 17 15  1  0  0  0  0
 18 16  2  0  0  0  0
 19 17  2  0  0  0  0
 20 17  1  0  0  0  0
 19 18  1  0  0  0  0
 21 19  1  0  0  0  0
M  END
> <ID>
CHEBI:15600

> <NAME>
(+)-catechin

> <DEFINITION>
The (+)-enantiomer of catechin and a polyphenolic antioxidant plant metabolite.

> <STAR>
3

> <SECONDARY_ID>
CHEBI:18; CHEBI:10862; CHEBI:18443

> <SYNONYM>
D-Catechin; Cyanidanol; Cianidanol; catechuic acid; (2R-trans)-2-(3,4-dihydroxyphenyl)-3,4-dihydro-2H-1-Benzopyran-3,5,7-triol; (2R,3S)-catechin; (2R,3S)-Catechin; (2R,3S)-2-(3,4-dihydroxyphenyl)chromane-3,5,7-triol; (2R,3S)-(+)-Catechin; (+)-Cyanidan-3-ol; (+)-Catechol; (+)-Catechin; (+)-3',4',5,7-Tetrahydroxy-2,3-trans-flavan-3-ol; (+)-(2R,3S)-5,7,3',4'-Tetrahydroxyflavan-3-ol

> <IUPAC_NAME>
(2R,3S)-2-(3,4-dihydroxyphenyl)-3,4-dihydro-1H-chromene-3,5,7-triol

> <FORMULA>
C15H14O6

> <MASS>
290.26810

> <MONOISOTOPIC_MASS>
290.07904

> <CHARGE>
0

> <SMILES>
O[C@H]1Cc2c(O)cc(O)cc2O[C@@H]1c1ccc(O)c(O)c1

> <INCHI>
InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15+/m0/s1

> <INCHIKEY>
PFTAWBLQPZVEMU-DZGCQCFKSA-N

> <CAS_REGISTRY_NUMBER>
154-23-4

> <REAXYS_REGISTRY_NUMBER>
92761

> <CHEMIDPLUS>
154-23-4

> <KEGG_COMPOUND_ACCESSION>
C06562

> <KNAPSACK_ACCESSION>
C00000947

> <LIPID_MAPS_INSTANCE_ACCESSION>
LMPK12020001

> <METACYC_ACCESSION>
CPD-1961

> <PDBECHEM_ACCESSION>
KXN

> <WIKIPEDIA_ACCESSION>
Catechin

> <PUBMED_CITATION>
10617953; 11196148; 1502708; 8224433; 9438556

$$$$