LMPK12080003
  LIPID_MAPS_STRUCTURE_DATABASE

 18 20  0  0  0  0  0  0  0  0999 V2000
    5.6974    7.5001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6974    6.6946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3950    6.2918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0927    6.6946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0927    7.5001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3950    7.9029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7903    6.2918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4879    6.6946    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.4879    7.5001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7903    7.9029    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1853    6.2919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1853    5.4306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9313    5.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6772    5.4306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6772    6.2919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9313    6.7226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4224    5.0004    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0000    7.9028    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  1  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
 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 11  1  0  0  0  0
  1  2  1  0  0  0  0
 14 17  1  0  0  0  0
  1 18  1  0  0  0  0
M  END
> <LM_ID>
LMPK12080003

> <COMMON_NAME>
Equol

> <SYSTEMATIC_NAME>
7,4'-Dihydroxyisoflavan

> <FORMULA>
C15H14O3

> <MASS>
242.09

> <CATEGORY>
Polyketides [PK]

> <MAIN_CLASS>
Flavonoids [PK12]

> <SUB_CLASS>
Isoflavans [PK1208]

> <CLASS_LEVEL4>
-

> <SYNONYMS>


> <INCHI_KEY>
ADFCQWZHKCXPAJ-UHFFFAOYSA-N

> <INCHI>
InChI=1S/C15H14O3/c16-13-4-1-10(2-5-13)12-7-11-3-6-14(17)8-15(11)18-9-12/h1-6,8,12,16-17H,7,9H2

> <SMILES>
C1(O)C=CC2CC(C3C=CC(O)=CC=3)COC=2C=1

> <KEGG_ID>
-

> <HMDB_ID>
HMDB0130495

> <CHEBI_ID>
181441

> <ABBREVIATION>
-

> <CAYMAN_ID>
13184

> <SWISSLIPIDS_ID>
-

> <PUBCHEM_COMPOUND_ID>
382975

> <LIPIDBANK_ID>
-

> <ALT_CATEGORIES>
-

> <ALT_MAIN_CLASSES>
-

> <ALT_SUB_CLASSES>
-

> <ALT_CLASS_LEVEL4S>
-

> <TAXONOMY>
33090

> <CITATION>
-

$$$$