LMPK12050367
  LIPID_MAPS_STRUCTURE_DATABASE

 23 26  0     0  0            999 V2000
    7.5591    9.2110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5591    8.2371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4026    7.7502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2460    8.2371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2460    9.2110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4026    9.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0893    7.7502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9327    8.2371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9327    9.2110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0891    9.6979    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7761    7.7502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7761    6.7090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6778    6.1884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5793    6.7090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5793    7.7502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6778    8.2708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6331    9.5118    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0606    8.7239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6331    7.9363    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4026    6.7765    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0893    6.7765    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6778    9.2448    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.7608    9.8701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 22 23  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  1  2  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  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 11  2  0  0  0  0
  1  2  1  0  0  0  0
  1 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19  2  1  0  0  0  0
  3 20  1  0  0  0  0
  7 21  2  0  0  0  0
 16 22  1  0  0  0  0
M  END
> <LM_ID>
LMPK12050367

> <COMMON_NAME>
Irisone A

> <SYSTEMATIC_NAME>
5-Hydroxy-2'-methoxy-6,7-methylenedioxyisoflavone

> <FORMULA>
C17H12O6

> <MASS>
312.06

> <CATEGORY>
Polyketides [PK]

> <MAIN_CLASS>
Flavonoids [PK12]

> <SUB_CLASS>
Isoflavonoids [PK1205]

> <CLASS_LEVEL4>
-

> <SYNONYMS>


> <INCHI_KEY>
DWGZUNVIWVMPBQ-UHFFFAOYSA-N

> <INCHI>
InChI=1S/C17H12O6/c1-20-11-5-3-2-4-9(11)10-7-21-12-6-13-17(23-8-22-13)16(19)14(12)15(10)18/h2-7,19H,8H2,1H3

> <SMILES>
C12OCOC1=C(O)C1C(=O)C(C3=C(OC)C=CC=C3)=COC=1C=2

> <KEGG_ID>
-

> <HMDB_ID>
-

> <CHEBI_ID>
187583

> <ABBREVIATION>
-

> <CAYMAN_ID>
-

> <SWISSLIPIDS_ID>
-

> <PUBCHEM_COMPOUND_ID>
5491929

> <LIPIDBANK_ID>
-

> <ALT_CATEGORIES>
-

> <ALT_MAIN_CLASSES>
-

> <ALT_SUB_CLASSES>
-

> <ALT_CLASS_LEVEL4S>
-

> <TAXONOMY>
33090; 207932

> <CITATION>
3655793

$$$$