Ketcher 06031516312D 1   1.00000     0.00000     0

 26 28  0     0  0            999 V2000
   17.1016  -17.2016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1016  -18.2017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9517  -18.7017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8518  -18.2017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8518  -17.2016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9517  -16.7016    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.2515  -16.7016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3514  -17.2016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3514  -18.2017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2515  -18.7017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5014  -16.7016    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.2515  -19.7018    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.9517  -19.7018    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.7018  -16.7016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5014  -18.7017    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5014  -15.7015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6513  -18.2017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5519  -17.2016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4020  -16.7016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4020  -15.7015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5519  -15.2014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7018  -15.7015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8018  -15.2014    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.2521  -15.2014    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.3021  -17.2016    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.3021  -18.2017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0     0  0
  2  3  1  0     0  0
  3  4  1  0     0  0
  4  5  2  0     0  0
  5  6  1  0     0  0
  1  6  1  0     0  0
  1  7  1  0     0  0
  7  8  2  0     0  0
  8  9  1  0     0  0
  9 10  2  0     0  0
  2 10  1  0     0  0
  8 11  1  0     0  0
 10 12  1  0     0  0
  3 13  2  0     0  0
  5 14  1  0     0  0
  9 15  1  0     0  0
 11 16  1  0     0  0
 15 17  1  0     0  0
 14 18  2  0     0  0
 18 19  1  0     0  0
 19 20  2  0     0  0
 20 21  1  0     0  0
 21 22  2  0     0  0
 14 22  1  0     0  0
 22 23  1  0     0  0
 20 24  1  0     0  0
 19 25  1  0     0  0
 25 26  1  0     0  0
M  END
> <ID>
CHEBI:81339

> <NAME>
arcapillin

> <DEFINITION>
A trihydroxyflavone that is flavone substituted by hydroxy groups at positions 2', 4' and 5 and methoxy groups at positions 5', 6 and 7 respectively.

> <STAR>
3

> <SYNONYM>
2',4',5-trihydroxy-5',6,7-trimethoxyflavone

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

> <FORMULA>
C18H16O8

> <MASS>
360.31480

> <MONOISOTOPIC_MASS>
360.08452

> <CHARGE>
0

> <SMILES>
COc1cc(c(O)cc1O)-c1cc(=O)c2c(O)c(OC)c(OC)cc2o1

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

> <INCHIKEY>
IZWKTABKAJGBFW-UHFFFAOYSA-N

> <CAS_REGISTRY_NUMBER>
83162-82-7

> <REAXYS_REGISTRY_NUMBER>
6074920

> <CHEMIDPLUS>
83162-82-7

> <KEGG_COMPOUND_ACCESSION>
C17787

> <KNAPSACK_ACCESSION>
C00003938

> <LIPID_MAPS_INSTANCE_ACCESSION>
LMPK12111282

> <WIKIPEDIA_ACCESSION>
Arcapillin

> <PUBMED_CITATION>
12774401; 16011282; 23435948

$$$$