Ketcher 06151510512D 1   1.00000     0.00000     0

 22 24  0     0  0            999 V2000
   14.6928   -5.0551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6928   -4.0551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5588   -5.5551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8267   -5.5551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8267   -3.5551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5588   -3.5551    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.4248   -5.0551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5588   -6.5551    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9607   -5.0551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8267   -6.5551    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9607   -4.0551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4248   -4.0551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2908   -5.5551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0947   -5.5551    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0947   -3.5551    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1569   -5.0551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2908   -6.5551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2287   -5.0551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0229   -5.5551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1569   -7.0551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0229   -6.5551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8889   -7.0551    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0     0  0
  1  3  1  0     0  0
  1  4  1  0     0  0
  2  5  1  0     0  0
  2  6  1  0     0  0
  3  7  1  0     0  0
  3  8  2  0     0  0
  4  9  2  0     0  0
  4 10  1  0     0  0
  5 11  2  0     0  0
  6 12  1  0     0  0
  7 13  1  0     0  0
  9 14  1  0     0  0
 11 15  1  0     0  0
 13 16  2  0     0  0
 13 17  1  0     0  0
 14 18  1  0     0  0
 16 19  1  0     0  0
 17 20  2  0     0  0
 19 21  2  0     0  0
 21 22  1  0     0  0
  7 12  2  0     0  0
  9 11  1  0     0  0
 20 21  1  0     0  0
M  END
> <ID>
CHEBI:9429

> <NAME>
tectorigenin

> <DEFINITION>
A methoxyisoflavone that is  isoflavone substituted by a methoxy group at position 6 and hydroxy groups at positions 5, 7 and 4' respectively.

> <STAR>
3

> <SYNONYM>
5,7,4'-trihydroxy-6-methoxyisoflavone

> <IUPAC_NAME>
5,7-dihydroxy-3-(4-hydroxyphenyl)-6-methoxy-4H-1-benzopyran-4-one

> <FORMULA>
C16H12O6

> <MASS>
300.26290

> <MONOISOTOPIC_MASS>
300.06339

> <CHARGE>
0

> <SMILES>
COc1c(O)cc2occ(-c3ccc(O)cc3)c(=O)c2c1O

> <INCHI>
InChI=1S/C16H12O6/c1-21-16-11(18)6-12-13(15(16)20)14(19)10(7-22-12)8-2-4-9(17)5-3-8/h2-7,17-18,20H,1H3

> <INCHIKEY>
OBBCRPUNCUPUOS-UHFFFAOYSA-N

> <CAS_REGISTRY_NUMBER>
548-77-6

> <REAXYS_REGISTRY_NUMBER>
305601

> <CHEMIDPLUS>
548-77-6

> <KEGG_COMPOUND_ACCESSION>
C10534

> <KNAPSACK_ACCESSION>
C00002577

> <LIPID_MAPS_INSTANCE_ACCESSION>
LMPK12050385

> <WIKIPEDIA_ACCESSION>
Tectorigenin

> <PUBMED_CITATION>
23461431; 24380276; 25480515; 25856699

$$$$