ChEBI
  Marvin  09090511332D          

 23 25  0  0  0  0            999 V2000
    4.2445   -3.1078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9713   -2.6666    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2274   -3.9326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9224   -4.3410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6595   -3.9392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6663   -3.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4998   -2.6702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5298   -4.3242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8347   -3.9157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8125   -3.1012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9302   -5.1804    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4034   -2.6733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0984   -3.0817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3957   -1.8338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8106   -2.6653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1327   -1.4321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8278   -1.8405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5305   -3.0883    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5399   -1.4241    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5375   -5.1636    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0926   -2.6782    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3794   -4.3622    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1164   -3.9605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  2  0  0  0  0
  7  1  1  0  0  0  0
  6  2  1  0  0  0  0
  4  3  1  0  0  0  0
  8  3  1  0  0  0  0
  5  4  1  0  0  0  0
 11  4  2  0  0  0  0
  6  5  2  0  0  0  0
 22  5  1  0  0  0  0
 12  6  1  0  0  0  0
 10  7  2  0  0  0  0
  9  8  2  0  0  0  0
 20  8  1  0  0  0  0
 10  9  1  0  0  0  0
 21 10  1  0  0  0  0
 13 12  2  0  0  0  0
 14 12  1  0  0  0  0
 15 13  1  0  0  0  0
 16 14  2  0  0  0  0
 17 15  2  0  0  0  0
 18 15  1  0  0  0  0
 17 16  1  0  0  0  0
 19 17  1  0  0  0  0
 23 22  1  0  0  0  0
M  END
> <ID>
CHEBI:16860

> <NAME>
3',4',5,7-tetrahydroxy-3-methoxyflavone

> <DEFINITION>
A tetrahydroxyflavone having the 4-hydroxy groups located at the 3'- 4'- 5- and 7-positions as well as a methoxy group at the 2-position.

> <STAR>
3

> <SECONDARY_ID>
CHEBI:11669; CHEBI:1319; CHEBI:11849; CHEBI:19822

> <SYNONYM>
3-O-Methylquercetin; 3-Methoxy-5,7,3',4'-tetrahydroxyflavone; 3-methoxy-5,7,3',4'-tetrahydroxyflavone; 3',4',5,7-Tetrahydroxy-3-methoxyflavone; 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-methoxy-4H-1-benzopyran-4-one

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

> <FORMULA>
C16H12O7

> <MASS>
316.26230

> <MONOISOTOPIC_MASS>
316.05830

> <CHARGE>
0

> <SMILES>
COc1c(oc2cc(O)cc(O)c2c1=O)-c1ccc(O)c(O)c1

> <INCHI>
InChI=1S/C16H12O7/c1-22-16-14(21)13-11(20)5-8(17)6-12(13)23-15(16)7-2-3-9(18)10(19)4-7/h2-6,17-20H,1H3

> <INCHIKEY>
WEPBGSIAWZTEJR-UHFFFAOYSA-N

> <CAS_REGISTRY_NUMBER>
1486-70-0

> <REAXYS_REGISTRY_NUMBER>
324509

> <CHEMIDPLUS>
1486-70-0

> <KEGG_COMPOUND_ACCESSION>
C04443

> <KNAPSACK_ACCESSION>
C00004632

> <METACYC_ACCESSION>
3457-TETRAHYDROXY-3-METHOXYFLAVONE

> <PUBMED_CITATION>
16213685; 22418930; 23207251; 9396391

$$$$