Ketcher 06051514422D 1   1.00000     0.00000     0

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   -0.4082   -1.4580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1328   -1.4538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3999    0.5457    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.3247   -1.4663    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.2036    0.0291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7280    0.0417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2078    2.0370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0742    0.5290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0742    1.5330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2078    3.0326    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9408    2.0287    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8031    1.5288    0.0000 C   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  1  0     0  0
  6 12  2  0     0  0
  7 13  1  0     0  0
  9 14  1  0     0  0
 11 15  1  0     0  0
 12 16  1  0     0  0
 13 17  1  0     0  0
 15 18  1  0     0  0
 15 19  2  0     0  0
 16 20  1  0     0  0
 18 21  2  0     0  0
 19 22  1  0     0  0
 21 23  1  0     0  0
 21 24  1  0     0  0
 23 25  1  0     0  0
 25 26  1  0     0  0
  7 11  2  0     0  0
  9 12  1  0     0  0
 22 23  2  0     0  0
M  END
> <ID>
CHEBI:7855

> <NAME>
oxyayanin B

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

> <STAR>
3

> <SYNONYM>
3',5,6-trihydroxy-3,4',7-trimethoxyflavone

> <IUPAC_NAME>
5,6-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-3,7-dimethoxy-4H-1-benzopyran-4-one

> <FORMULA>
C18H16O8

> <MASS>
360.31480

> <MONOISOTOPIC_MASS>
360.08452

> <CHARGE>
0

> <SMILES>
COc1ccc(cc1O)-c1oc2cc(OC)c(O)c(O)c2c(=O)c1OC

> <INCHI>
InChI=1S/C18H16O8/c1-23-10-5-4-8(6-9(10)19)17-18(25-3)16(22)13-11(26-17)7-12(24-2)14(20)15(13)21/h4-7,19-21H,1-3H3

> <INCHIKEY>
UQBUUCDVKDSHCE-UHFFFAOYSA-N

> <CAS_REGISTRY_NUMBER>
548-74-3

> <REAXYS_REGISTRY_NUMBER>
352506

> <KEGG_COMPOUND_ACCESSION>
C10116

> <KNAPSACK_ACCESSION>
C00004696

$$$$