LMPK12050326
  LIPID_MAPS_STRUCTURE_DATABASE

 22 24  0     0  0            999 V2000
    7.1500    8.9524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1500    7.9647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0057    7.4708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8612    7.9647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8612    8.9524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0057    9.4464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7168    7.4706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5723    7.9647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5723    8.9524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7168    9.4464    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7168    6.4829    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4277    7.4708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4277    6.5545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2212    6.0965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0146    6.5545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0146    7.4708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2212    7.9288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8699    6.0606    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5723    6.0606    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0057    6.4830    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2945    9.4464    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2945   11.1559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 21 22  1  0  0  0  0
  1  2  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
  7 11  2  0  0  0  0
  8 12  1  0  0  0  0
 12 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 17  1  0  0  0  0
 17 12  2  0  0  0  0
 15 18  1  0  0  0  0
 13 19  1  0  0  0  0
  3 20  1  0  0  0  0
  1 21  1  0  0  0  0
M  END
> <LM_ID>
LMPK12050326

> <COMMON_NAME>
Cajanin

> <SYSTEMATIC_NAME>
5,2',4'-Trihydroxy-7-methoxyisoflavone

> <FORMULA>
C16H12O6

> <MASS>
300.06

> <CATEGORY>
Polyketides [PK]

> <MAIN_CLASS>
Flavonoids [PK12]

> <SUB_CLASS>
Isoflavonoids [PK1205]

> <CLASS_LEVEL4>
-

> <SYNONYMS>


> <INCHI_KEY>
ALFNTRJPGFNJQV-UHFFFAOYSA-N

> <INCHI>
InChI=1S/C16H12O6/c1-21-9-5-13(19)15-14(6-9)22-7-11(16(15)20)10-3-2-8(17)4-12(10)18/h2-7,17-19H,1H3

> <SMILES>
C1(OC)=CC2OC=C(C3=CC=C(O)C=C3O)C(=O)C=2C(O)=C1

> <KEGG_ID>
C10203

> <HMDB_ID>
HMDB0032696

> <CHEBI_ID>
70036

> <ABBREVIATION>
-

> <CAYMAN_ID>
-

> <SWISSLIPIDS_ID>
-

> <PUBCHEM_COMPOUND_ID>
5281706

> <LIPIDBANK_ID>
-

> <ALT_CATEGORIES>
-

> <ALT_MAIN_CLASSES>
-

> <ALT_SUB_CLASSES>
-

> <ALT_CLASS_LEVEL4S>
-

> <TAXONOMY>
33090; 3821

> <CITATION>
-

$$$$