Ketcher 08122214462D 1   1.00000     0.00000     0

 23 25  0     0  0            999 V2000
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    1.3403    1.6710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.3403    2.6666    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0730    1.6629    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
  4  8  2  0     0  0
  5  9  1  0     0  0
  5 10  2  0     0  0
  6 11  2  0     0  0
  6 12  1  0     0  0
  7 13  1  0     0  0
  7  9  2  0     0  0
  8 14  1  0     0  0
  8 11  1  0     0  0
  9 15  1  0     0  0
 11 16  1  0     0  0
 13 17  1  0     0  0
 13 18  2  0     0  0
 17 19  2  0     0  0
 18 20  1  0     0  0
 19 21  1  0     0  0
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 20 21  2  0     0  0
 21 23  1  0     0  0
M  END
> <ID>
CHEBI:8695

> <NAME>
quercetagetin

> <DEFINITION>
A hexahydroxyflavone that is flavone substituted by hydroxy groups at positions 3, 5, 6, 7, 3' and 4' respectively.

> <STAR>
3

> <SYNONYM>
Quercetagetin; 6-Hydroxyquercetin; 3,5,6,7,3',4'-hexahydroxyflavone; 3,3',4',5,6,7-hexahydroxyflavone; 2-(3,4-dihydroxyphenyl)-3,5,6,7-tetrahydroxy-4H-1-benzopyran-4-one; 2-(3,4-dihydroxyphenyl)-3,5,6,7-tetrahydroxy-4-benzopyrone

> <IUPAC_NAME>
2-(3,4-dihydroxyphenyl)-3,5,6,7-tetrahydroxy-4H-chromen-4-one

> <FORMULA>
C15H10O8

> <MASS>
318.237

> <MONOISOTOPIC_MASS>
318.03757

> <CHARGE>
0

> <SMILES>
OC1=CC=C(C=C1O)C1=C(O)C(=O)C2=C(O1)C=C(O)C(O)=C2O

> <INCHI>
InChI=1S/C15H10O8/c16-6-2-1-5(3-7(6)17)15-14(22)13(21)10-9(23-15)4-8(18)11(19)12(10)20/h1-4,16-20,22H

> <INCHIKEY>
ZVOLCUVKHLEPEV-UHFFFAOYSA-N

> <CAS_REGISTRY_NUMBER>
90-18-6

> <REAXYS_REGISTRY_NUMBER>
332041

> <CHEMIDPLUS>
90-18-6

> <KEGG_COMPOUND_ACCESSION>
C10122

> <KNAPSACK_ACCESSION>
C00004677

> <LIPID_MAPS_INSTANCE_ACCESSION>
LMPK12112983

> <PDBECHEM_ACCESSION>
MYU

> <WIKIPEDIA_ACCESSION>
Quercetagetin

> <PUBMED_CITATION>
20685402; 22223143; 23000494; 23142567

$$$$