Ketcher 02121810272D 1   1.00000     0.00000     0

 21 23  0     0  0            999 V2000
   25.7548  -18.7171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.6532  -18.2180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.9063  -18.2180    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.7548  -19.7154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.6532  -17.2198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.5017  -18.7671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.0578  -18.7171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.9063  -20.2145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.6532  -20.2145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.5017  -16.7206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.4001  -18.2679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.0578  -19.7154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1593  -18.2180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.4001  -17.2697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.5017  -15.7723    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.1593  -20.2145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.3108  -18.7171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.2487  -16.7706    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.3108  -19.7154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1593  -21.2128    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.4623  -18.2180    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0     0  0
  1  3  1  0     0  0
  1  4  1  0     0  0
  2  5  1  0     0  0
  2  6  2  0     0  0
  3  7  1  0     0  0
  4  8  1  0     0  0
  4  9  1  0     0  0
  5 10  2  0     0  0
  6 11  1  0     0  0
  7 12  1  0     0  0
  7 13  2  0     0  0
 10 14  1  0     0  0
 10 15  1  0     0  0
 12 16  2  0     0  0
 13 17  1  0     0  0
 14 18  1  0     0  0
 16 19  1  0     0  0
 16 20  1  0     0  0
 17 21  1  0     0  0
  8 12  1  0     0  0
 11 14  2  0     0  0
 17 19  2  0     0  0
M  END
> <ID>
CHEBI:23053

> <NAME>
catechin

> <DEFINITION>
Members of the class of hydroxyflavan that have a flavan-3-ol skeleton and its substituted derivatives.

> <STAR>
3

> <SYNONYM>
catechins; catechin; (+/-)-Catechin

> <FORMULA>
C15H14O6

> <MASS>
290.269

> <MONOISOTOPIC_MASS>
290.07904

> <CHARGE>
0

> <SMILES>
C1(C=2C=C(C(O)=CC2)O)OC=3C(=C(C=C(C3)O)O)CC1O

> <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

> <INCHIKEY>
PFTAWBLQPZVEMU-UHFFFAOYSA-N

> <KEGG_COMPOUND_ACCESSION>
C17590

> <LINCS_ACCESSION>
LSM-1682

$$$$