LMPK12050383
  LIPID_MAPS_STRUCTURE_DATABASE

 22 25  0     0  0            999 V2000
    7.6504    9.3532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6504    8.3558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5144    7.8567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3781    8.3558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3781    9.3532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5144    9.8519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2421    7.8567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1059    8.3558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1059    9.3532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2421    9.8519    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9698    7.8567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8336    8.3558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9698    6.8594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8336    6.3606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6975    6.8594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6975    7.8567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2421    6.9432    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5144    6.9032    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6337    9.6256    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0606    8.7428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7229    7.9249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5611    6.3609    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 12  1  0  0  0  0
  7 17  2  0  0  0  0
  3 18  1  0  0  0  0
  1 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21  2  1  0  0  0  0
 15 22  1  0  0  0  0
M  END
> <LM_ID>
LMPK12050383

> <COMMON_NAME>
Irilone

> <SYSTEMATIC_NAME>
5,4'-Dihydroxy-6,7-methylenedioxyisoflavone

> <FORMULA>
C16H10O6

> <MASS>
298.05

> <CATEGORY>
Polyketides [PK]

> <MAIN_CLASS>
Flavonoids [PK12]

> <SUB_CLASS>
Isoflavonoids [PK1205]

> <CLASS_LEVEL4>
-

> <SYNONYMS>


> <INCHI_KEY>
NUGRQNBDTZWXTP-UHFFFAOYSA-N

> <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

> <SMILES>
C12OCOC=1C(O)=C1C(=O)C(C3C=CC(O)=CC=3)=COC1=C2

> <KEGG_ID>
C10467

> <HMDB_ID>
HMDB0033820

> <CHEBI_ID>
5970

> <ABBREVIATION>
-

> <CAYMAN_ID>
-

> <SWISSLIPIDS_ID>
-

> <PUBCHEM_COMPOUND_ID>
5281779

> <LIPIDBANK_ID>
-

> <ALT_CATEGORIES>
-

> <ALT_MAIN_CLASSES>
-

> <ALT_SUB_CLASSES>
-

> <ALT_CLASS_LEVEL4S>
-

> <TAXONOMY>
33090; 34205

> <CITATION>
-

$$$$