LMPK12090018
  LIPID_MAPS_STRUCTURE_DATABASE

 20 23  0  0  0  0  0  0  0  0999 V2000
    5.6405    8.3038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6405    7.4687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3636    7.0512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0869    7.4687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0869    8.3038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3636    8.7213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8100    7.0512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5333    7.4687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5333    8.3038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8100    8.7213    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9837    6.2344    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8143    6.1471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1539    6.9100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3050    5.4715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1355    5.5588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4753    6.3217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9844    6.9973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7562    5.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0000    8.7929    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9804    8.7511    0.0000 O   0  0  0  0  0  0  0  0  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  2  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
  7 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13  8  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 13  1  0  0  0  0
 15 18  1  0  0  0  0
 19  1  1  0  0  0  0
  9 20  2  0  0  0  0
M  END
> <LM_ID>
LMPK12090018

> <COMMON_NAME>
Coumestrol

> <SYSTEMATIC_NAME>
3,9-Dihydroxycoumestan

> <FORMULA>
C15H8O5

> <MASS>
268.04

> <CATEGORY>
Polyketides [PK]

> <MAIN_CLASS>
Flavonoids [PK12]

> <SUB_CLASS>
Coumestan flavonoids [PK1209]

> <CLASS_LEVEL4>
-

> <SYNONYMS>
Cumestrol

> <INCHI_KEY>
ZZIALNLLNHEQPJ-UHFFFAOYSA-N

> <INCHI>
InChI=1S/C15H8O5/c16-7-1-3-9-11(5-7)19-14-10-4-2-8(17)6-12(10)20-15(18)13(9)14/h1-6,16-17H

> <SMILES>
C1(O)=CC2OC(=O)C3C4C=CC(O)=CC=4OC=3C=2C=C1

> <KEGG_ID>
C10205

> <HMDB_ID>
HMDB0002326

> <CHEBI_ID>
3908

> <ABBREVIATION>
-

> <CAYMAN_ID>
11730

> <SWISSLIPIDS_ID>
-

> <PUBCHEM_COMPOUND_ID>
5281707

> <LIPIDBANK_ID>
-

> <ALT_CATEGORIES>
-

> <ALT_MAIN_CLASSES>
-

> <ALT_SUB_CLASSES>
-

> <ALT_CLASS_LEVEL4S>
-

> <TAXONOMY>
33090

> <CITATION>
-

$$$$