LMPK12050366
  LIPID_MAPS_STRUCTURE_DATABASE

 22 25  0     0  0            999 V2000
    7.5704    9.4056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5704    8.4246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4201    7.9340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2698    8.4246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2698    9.4056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4201    9.8961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1194    7.9340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9691    8.4246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9691    9.4056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1194    9.8961    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8184    7.9342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8184    6.8852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7269    6.3607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6353    6.8852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6353    7.9342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7269    8.4586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6374    9.7087    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0607    8.9150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6374    8.1214    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4201    6.9533    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1194    6.9533    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.7269    9.5065    0.0000 O   0  0  0  0  0  0  0  0  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>
LMPK12050366

> <COMMON_NAME>
Irisone B

> <SYSTEMATIC_NAME>
5,2'-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>
ITRQVDOUFMSYII-UHFFFAOYSA-N

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

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

> <KEGG_ID>
-

> <HMDB_ID>
-

> <CHEBI_ID>
-

> <ABBREVIATION>
-

> <CAYMAN_ID>
-

> <SWISSLIPIDS_ID>
-

> <PUBCHEM_COMPOUND_ID>
5387194

> <LIPIDBANK_ID>
-

> <ALT_CATEGORIES>
-

> <ALT_MAIN_CLASSES>
-

> <ALT_SUB_CLASSES>
-

> <ALT_CLASS_LEVEL4S>
-

> <TAXONOMY>
33090; 3555; 207932

> <CITATION>
3655793

$$$$