Marvin  08191316162D          

 22 25  0  0  0  0            999 V2000
   -0.7673   -1.0952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7639   -0.2671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0561   -1.5075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4785   -1.5075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4785    0.1450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0459    0.1417    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6619   -1.1021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0596   -2.3354    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1965   -1.0952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4785   -2.3320    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1931   -0.2671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6653   -0.2740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3765   -1.5144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9833   -1.3459    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9798   -0.0061    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3696   -2.3389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0876   -1.1054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4677   -0.6761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0808   -2.7580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8022   -1.5212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7988   -2.3458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5134   -2.7649    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  2  0  0  0  0
  6 12  1  0  0  0  0
  7 13  1  0  0  0  0
  7 12  2  0  0  0  0
  9 14  1  0  0  0  0
  9 11  1  0  0  0  0
 11 15  1  0  0  0  0
 13 16  2  0  0  0  0
 13 17  1  0  0  0  0
 14 18  1  0  0  0  0
 15 18  1  0  0  0  0
 16 19  1  0  0  0  0
 17 20  2  0  0  0  0
 19 21  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
M  END
> <ID>
CHEBI:5970

> <NAME>
irilone

> <DEFINITION>
A hydroxyisoflavone that is 6,7-methylenedioxyisoflavone substituted by hydroxy groups at positions 5 and 4'.

> <STAR>
3

> <SYNONYM>
Irolone; Irilone; 9-Hydroxy-7-(4-hydroxyphenyl)-8H-1,3-dioxolo[4,5-g]-1-benzopyran-8-one; 5,4'-dihydroxy-6,7-methylenedioxyisoflavone

> <IUPAC_NAME>
9-hydroxy-7-(4-hydroxyphenyl)-8H-[1,3]dioxolo[4,5-g]chromen-8-one

> <FORMULA>
C16H10O6

> <MASS>
298.24700

> <MONOISOTOPIC_MASS>
298.04774

> <CHARGE>
0

> <SMILES>
Oc1ccc(cc1)-c1coc2cc3OCOc3c(O)c2c1=O

> <INCHI>
InChI=1S/C16H10O6/c17-9-3-1-8(2-4-9)10-6-20-11-5-12-16(22-7-21-12)15(19)13(11)14(10)18/h1-6,17,19H,7H2

> <INCHIKEY>
NUGRQNBDTZWXTP-UHFFFAOYSA-N

> <CAS_REGISTRY_NUMBER>
41653-81-0

> <REAXYS_REGISTRY_NUMBER>
1264266

> <KEGG_COMPOUND_ACCESSION>
C10467

> <KNAPSACK_ACCESSION>
C00002539

> <LIPID_MAPS_INSTANCE_ACCESSION>
LMPK12050383

> <WIKIPEDIA_ACCESSION>
Irilone

> <PUBMED_CITATION>
12567273; 19003948; 20349151; 21495101; 22388969

$$$$