Marvin  09251215012D          

 21 23  0  0  0  0            999 V2000
   -0.7144    2.4161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7144    1.5911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8286    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    2.8286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.1786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    1.1786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.4161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    2.4161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.5911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.3536    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    1.5911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    2.8286    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4290    1.1786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.5911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4290    0.3536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    1.1786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.0589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.3536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.0589    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2869    0.3536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.5911    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  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  1  0  0  0  0
  5 10  2  0  0  0  0
  6 11  2  0  0  0  0
  8 12  1  0  0  0  0
  9 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
 14 16  2  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
  7  9  2  0  0  0  0
  8 11  1  0  0  0  0
 17 18  2  0  0  0  0
 19 20  1  0  0  0  0
 16 21  1  0  0  0  0
M  END
> <ID>
CHEBI:17793

> <NAME>
calycosin

> <DEFINITION>
A member of the class of 7-hydroxyisoflavones that is 7-hydroxyisoflavone which is substituted by an additional hydroxy group at the 3' position and a methoxy group at the 4' position.

> <STAR>
3

> <SECONDARY_ID>
CHEBI:13938; CHEBI:22989; CHEBI:3334

> <SYNONYM>
Calycosin; 7-Hydroxy-3-(3-hydroxy-4-methoxyphenyl)chromen-4-one; 7-hydroxy-3-(3-hydroxy-4-methoxyphenyl)-4H-1-benzopyran-4-one; 7,3'-dihydroxy-4'-methoxyisoflavone; 3'-hydroxy-formononetin

> <IUPAC_NAME>
7-hydroxy-3-(3-hydroxy-4-methoxyphenyl)-4H-chromen-4-one

> <FORMULA>
C16H12O5

> <MASS>
284.26350

> <MONOISOTOPIC_MASS>
284.06847

> <CHARGE>
0

> <SMILES>
COc1ccc(cc1O)-c1coc2cc(O)ccc2c1=O

> <INCHI>
InChI=1S/C16H12O5/c1-20-14-5-2-9(6-13(14)18)12-8-21-15-7-10(17)3-4-11(15)16(12)19/h2-8,17-18H,1H3

> <INCHIKEY>
ZZAJQOPSWWVMBI-UHFFFAOYSA-N

> <BEILSTEIN_REGISTRY_NUMBER>
1292488

> <CAS_REGISTRY_NUMBER>
20575-57-9

> <REAXYS_REGISTRY_NUMBER>
1292488

> <CHEMIDPLUS>
20575-57-9

> <KEGG_COMPOUND_ACCESSION>
C01562

> <KNAPSACK_ACCESSION>
C00009389

> <LIPID_MAPS_INSTANCE_ACCESSION>
LMPK12050056

> <WIKIPEDIA_ACCESSION>
Calycosin

> <PUBMED_CITATION>
11025148; 16286304; 16441066; 17253088

$$$$