LMPK12090020
  LIPID_MAPS_STRUCTURE_DATABASE

 22 25  0  0  0  0  0  0  0  0999 V2000
    8.9876   -5.2129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9876   -6.1281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7801   -6.5855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5726   -6.1281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5726   -5.2129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7801   -4.7554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3651   -6.5855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1575   -6.1281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1575   -5.2129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3651   -4.7554    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9498   -6.5853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9498   -7.5637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7972   -8.0529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6443   -7.5637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6443   -6.5853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7972   -6.0961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3734   -7.5635    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9501   -4.7554    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.4368   -8.0213    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1951   -4.7554    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3291   -5.2553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3028   -7.5213    0.0000 C   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  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
 12 17  1  0  0  0  0
  9 18  2  0  0  0  0
 14 19  1  0  0  0  0
  1 20  1  0  0  0  0
 20 21  1  0     0  0
 19 22  1  0     0  0
M  END
> <LM_ID>
LMPK12090020

> <COMMON_NAME>
Coumestrol dimethyl ether

> <SYSTEMATIC_NAME>
3,9-Dimethylcoumestan

> <FORMULA>
C17H12O5

> <MASS>
296.07

> <CATEGORY>
Polyketides [PK]

> <MAIN_CLASS>
Flavonoids [PK12]

> <SUB_CLASS>
Coumestan flavonoids [PK1209]

> <CLASS_LEVEL4>
-

> <SYNONYMS>
Di-O-methylcoumestrol

> <INCHI_KEY>
PXHLPCBBXPHBHP-UHFFFAOYSA-N

> <INCHI>
InChI=1S/C17H12O5/c1-19-9-3-5-11-13(7-9)21-16-12-6-4-10(20-2)8-14(12)22-17(18)15(11)16/h3-8H,1-2H3

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

> <KEGG_ID>
-

> <HMDB_ID>
-

> <CHEBI_ID>
-

> <ABBREVIATION>
-

> <CAYMAN_ID>
-

> <SWISSLIPIDS_ID>
-

> <PUBCHEM_COMPOUND_ID>
2785731

> <LIPIDBANK_ID>
-

> <ALT_CATEGORIES>
-

> <ALT_MAIN_CLASSES>
-

> <ALT_SUB_CLASSES>
-

> <ALT_CLASS_LEVEL4S>
-

> <TAXONOMY>
33090; 149635

> <CITATION>
-

$$$$