LMPK12090019
  LIPID_MAPS_STRUCTURE_DATABASE

 21 24  0  0  0  0  0  0  0  0999 V2000
    6.8673    8.9517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8673    8.0201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6740    7.5544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4808    8.0201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4808    8.9517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6740    9.4175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2876    7.5544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0943    8.0201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0943    8.9517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2876    9.4175    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9008    7.5546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9008    6.5586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7633    6.0606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6260    6.5586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6260    7.5546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7633    8.0525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2959    6.5589    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0606    9.4175    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9012    9.4175    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4329    6.0928    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.6887    6.8179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 20 21  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
  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
  7 17  1  0  0  0  0
  1  2  1  0  0  0  0
 18  1  1  0  0  0  0
 12 17  1  0  0  0  0
  9 19  2  0  0  0  0
 14 20  1  0  0  0  0
M  END
> <LM_ID>
LMPK12090019

> <COMMON_NAME>
9-O-Methylcoumestrol

> <SYSTEMATIC_NAME>
3-Hydroxy-9-methoxycoumestan

> <FORMULA>
C16H10O5

> <MASS>
282.05

> <CATEGORY>
Polyketides [PK]

> <MAIN_CLASS>
Flavonoids [PK12]

> <SUB_CLASS>
Coumestan flavonoids [PK1209]

> <CLASS_LEVEL4>
-

> <SYNONYMS>
4'-O-Methylcoumestrol

> <INCHI_KEY>
HHEZPZWGHDOWCQ-UHFFFAOYSA-N

> <INCHI>
InChI=1S/C16H10O5/c1-19-9-3-5-10-13(7-9)20-15-11-4-2-8(17)6-12(11)21-16(18)14(10)15/h2-7,17H,1H3

> <SMILES>
C1(O)C=CC2C3OC4=CC(OC)=CC=C4C=3C(=O)OC=2C=1

> <KEGG_ID>
-

> <HMDB_ID>
HMDB0033588

> <CHEBI_ID>
174679

> <ABBREVIATION>
-

> <CAYMAN_ID>
-

> <SWISSLIPIDS_ID>
-

> <PUBCHEM_COMPOUND_ID>
5319565

> <LIPIDBANK_ID>
-

> <ALT_CATEGORIES>
-

> <ALT_MAIN_CLASSES>
-

> <ALT_SUB_CLASSES>
-

> <ALT_CLASS_LEVEL4S>
-

> <TAXONOMY>
33090; 3879

> <CITATION>
-

$$$$