Marvin  03191315132D          

 21 23  0  0  0  0            999 V2000
   -1.0207   -0.7071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0207    0.1179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3062   -1.1196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7351   -1.1196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3062    0.5304    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7351    0.5304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4083   -0.7071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3062   -1.9446    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4496   -0.7071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7351   -1.9446    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4083    0.1179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4496    0.1179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1227   -1.1196    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1227    0.5304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1641    0.5304    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1227    1.3554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8372    0.1179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8372    1.7679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5517    0.5304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5517    1.3554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2662    1.7679    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
  3  8  2  0  0  0  0
  4  9  2  0  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  2  0  0  0  0
  7 13  1  0  0  0  0
 11 14  1  0  0  0  0
 12 15  1  0  0  0  0
 14 16  2  0  0  0  0
 14 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 19  2  0  0  0  0
 18 20  2  0  0  0  0
 20 21  1  0  0  0  0
  7 11  2  0  0  0  0
  9 12  1  0  0  0  0
 19 20  1  0  0  0  0
M  END
> <ID>
CHEBI:28499

> <NAME>
kaempferol

> <DEFINITION>
A tetrahydroxyflavone in which the four hydroxy groups are located at positions 3, 5, 7 and 4'. Acting as an antioxidant by reducing oxidative stress, it is currently under consideration as a possible cancer treatment.

> <STAR>
3

> <SECONDARY_ID>
CHEBI:43598; CHEBI:24944; CHEBI:6100

> <SYNONYM>
Trifolitin; Swartziol; Robigenin; Rhamnolutin; Rhamnolutein; Populnetin; Pelargidenolon; Nimbecetin; Kempferol; Kampherol; Kaempferol; Kaempherol; Kaempferol; Indigo yellow; campherol; C.I. 75640; 5,7,4'-trihydroxyflavonol; 4H-1-Benzopyran-4-one, 3,5,7-trihydroxy-2-(4-hydroxyphenyl)-5,7,4'-Trihydroxyflavonol; 3,4',5,7-Tetrahydroxyflavone

> <IUPAC_NAME>
3,5,7-trihydroxy-2-(4-hydroxyphenyl)-4H-chromen-4-one

> <FORMULA>
C15H10O6

> <MASS>
286.23630

> <MONOISOTOPIC_MASS>
286.04774

> <CHARGE>
0

> <SMILES>
Oc1ccc(cc1)-c1oc2cc(O)cc(O)c2c(=O)c1O

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

> <INCHIKEY>
IYRMWMYZSQPJKC-UHFFFAOYSA-N

> <BEILSTEIN_REGISTRY_NUMBER>
304401

> <CAS_REGISTRY_NUMBER>
520-18-3

> <REAXYS_REGISTRY_NUMBER>
304401

> <CHEMIDPLUS>
520-18-3

> <DRUGBANK_ACCESSION>
DB01852

> <KEGG_COMPOUND_ACCESSION>
C05903

> <KNAPSACK_ACCESSION>
C00004565

> <LINCS_ACCESSION>
LSM-5304

> <LIPID_MAPS_INSTANCE_ACCESSION>
LMPK12110003

> <METACYC_ACCESSION>
CPD1F-90

> <PDBECHEM_ACCESSION>
KMP

> <WIKIPEDIA_ACCESSION>
kaempferol

> <PUBMED_CITATION>
12592675; 15234754; 17426744; 17551714; 28166217

$$$$