Marvin  05230710432D          

 21 23  0  0  0  0            999 V2000
   -3.2187    1.5750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9332    0.3375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2187   -0.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5043    1.1625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5043    0.3375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9332    1.1625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6477    1.5750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7898    1.5750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7898   -0.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7898   -0.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3609    1.5750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3536    2.8125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3609    2.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3536    1.1625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0754    1.1625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0754    0.3375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3609   -0.0750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0680    2.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7825    2.8125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0680    1.5750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7825    1.1625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  2  0  0  0  0
  1  4  1  0  0  0  0
  6  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  5  1  0  0  0  0
  8  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  9  1  0  0  0  0
 15  8  1  0  0  0  0
 16  9  1  0  0  0  0
 16 15  2  0  0  0  0
  6  7  1  0  0  0  0
  9 10  2  0  0  0  0
 15 11  1  0  0  0  0
 13 11  2  0  0  0  0
 11 14  1  0  0  0  0
 12 13  1  0  0  0  0
 12 18  2  0  0  0  0
 14 20  2  0  0  0  0
 20 18  1  0  0  0  0
 16 17  1  0  0  0  0
 18 19  1  0  0  0  0
 20 21  1  0  0  0  0
M  END
> <ID>
CHEBI:42567

> <NAME>
fisetin

> <DEFINITION>
A 7-hydroxyflavonol with additional hydroxy groups at positions 3, 3' and 4'.

> <STAR>
3

> <SECONDARY_ID>
CHEBI:42562; CHEBI:5064

> <SYNONYM>
Fisetin; 7,3',4'-Trihydroxyflavonol; 5-Desoxyquercetin; 3,7,3',4'-TETRAHYDROXYFLAVONE; 3,3',4',7-Tetrahydroxyflavone; 2-(3,4-Dihydroxyphenyl)-3,7-dihydroxy-4H-1-benzopyran-4-one

> <IUPAC_NAME>
2-(3,4-dihydroxyphenyl)-3,7-dihydroxy-4H-chromen-4-one

> <FORMULA>
C15H10O6

> <MASS>
286.23630

> <MONOISOTOPIC_MASS>
286.04774

> <CHARGE>
0

> <SMILES>
Oc1ccc2c(c1)oc(-c1ccc(O)c(O)c1)c(O)c2=O

> <INCHI>
InChI=1S/C15H10O6/c16-8-2-3-9-12(6-8)21-15(14(20)13(9)19)7-1-4-10(17)11(18)5-7/h1-6,16-18,20H

> <INCHIKEY>
XHEFDIBZLJXQHF-UHFFFAOYSA-N

> <BEILSTEIN_REGISTRY_NUMBER>
292829

> <CAS_REGISTRY_NUMBER>
528-48-3

> <REAXYS_REGISTRY_NUMBER>
292829

> <CHEMIDPLUS>
528-48-3

> <DRUGBANK_ACCESSION>
DB07795

> <KEGG_COMPOUND_ACCESSION>
C10041

> <KNAPSACK_ACCESSION>
C00004579

> <LINCS_ACCESSION>
LSM-6579

> <LIPID_MAPS_INSTANCE_ACCESSION>
LMPK12111566

> <METACYC_ACCESSION>
CPD-13503

> <PDBECHEM_ACCESSION>
FSE

> <WIKIPEDIA_ACCESSION>
Fisetin

> <PUBMED_CITATION>
12939617; 15254550; 15781213; 17551714; 22842629; 23054013; 23121441; 23277230

$$$$