Marvin  03111309352D          

 20 23  0  0  0  0            999 V2000
   -0.4630    0.5218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1819    0.1125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1493   -0.0353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4595    1.3473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8870    0.5287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0133   -0.6958    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1947   -0.7852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9747    0.0437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1681    1.7600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2559    1.7532    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8835    1.3507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5955    0.1194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2834   -1.4628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4528   -0.6338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5955    1.7635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3075    0.5287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1089   -1.3837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3075    1.3507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5836   -2.0544    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0195    1.7635    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  2  0  0  0  0
  5 11  2  0  0  0  0
  5 12  1  0  0  0  0
  6  7  1  0  0  0  0
  7 13  1  0  0  0  0
  8 14  2  0  0  0  0
  9 11  1  0  0  0  0
 11 15  1  0  0  0  0
 12 16  2  0  0  0  0
 13 17  2  0  0  0  0
 14 17  1  0  0  0  0
 15 18  2  0  0  0  0
 16 18  1  0  0  0  0
 17 19  1  0  0  0  0
 18 20  1  0  0  0  0
M  END
> <ID>
CHEBI:3908

> <NAME>
coumestrol

> <DEFINITION>
A member of the class of coumestans that is coumestan with hydroxy substituents at positions 3 and 9.

> <STAR>
3

> <SYNONYM>
Coumestrol; Chrysanthin; 3,9-dihydroxycoumestan

> <IUPAC_NAME>
3,9-dihydroxy-6H-[1]benzofuro[3,2-c]chromen-6-one

> <FORMULA>
C15H8O5

> <MASS>
268.22100

> <MONOISOTOPIC_MASS>
268.03717

> <CHARGE>
0

> <SMILES>
Oc1ccc2c(c1)oc1c3ccc(O)cc3oc(=O)c21

> <INCHI>
InChI=1S/C15H8O5/c16-7-1-3-9-11(5-7)19-14-10-4-2-8(17)6-12(10)20-15(18)13(9)14/h1-6,16-17H

> <INCHIKEY>
ZZIALNLLNHEQPJ-UHFFFAOYSA-N

> <CAS_REGISTRY_NUMBER>
479-13-0

> <REAXYS_REGISTRY_NUMBER>
266702

> <CHEMIDPLUS>
479-13-0

> <KEGG_COMPOUND_ACCESSION>
C10205

> <KNAPSACK_ACCESSION>
C00002514

> <LINCS_ACCESSION>
LSM-4202

> <LIPID_MAPS_INSTANCE_ACCESSION>
LMPK12090018

> <METACYC_ACCESSION>
CPD-11779

> <WIKIPEDIA_ACCESSION>
Coumestrol

> <PUBMED_CITATION>
22644850; 22694330; 22824334; 22926873; 23348407

$$$$