LMPK12090005
  LIPID_MAPS_STRUCTURE_DATABASE

 31 35  0  0  0  0  0  0  0  0999 V2000
   11.0844    9.6415    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9310    9.1528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7773    9.6415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6233    9.1529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6233    8.1398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5007    7.6332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3782    8.1398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3782    9.1529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5007    9.6596    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9312    8.1761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7773    7.6876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2553    7.6335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2553    6.6649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0940    6.1805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9329    6.6649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9329    7.6335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0940    8.1178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7717    6.1805    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5066    6.6651    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.1629    9.6058    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0706    7.6969    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3793    6.7364    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7069    7.7206    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3998    9.6535    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9749    9.0416    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2413    9.1613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2344    8.1890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3861    7.7086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5499    8.2008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5568    9.1731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7207    9.6652    0.0000 C   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  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9  4  1  0  0  0  0
  2 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11  5  1  0  0  0  0
  7 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 17  2  0  0  0  0
 17 12  1  0  0  0  0
 15 18  1  0  0  0  0
  6 19  1  0  0  0  0
 19 13  1  0  0  0  0
  8 20  2  0  0  0  0
 25 31  1  0     0  0
 30 24  1  0     0  0
 24 26  1  0     0  0
 26 27  1  0     0  0
 27 28  1  0     0  0
 28 29  1  0     0  0
 29 30  1  0     0  0
 30 31  1  1     0  0
 26  1  1  1     0  0
 27 21  1  6     0  0
 28 22  1  1     0  0
 29 23  1  6     0  0
M  END
> <LM_ID>
LMPK12090005

> <COMMON_NAME>
Coumestrol 3-O-glucoside

> <SYSTEMATIC_NAME>
3,9-Dihydroxycoumestan 3-glucoside

> <FORMULA>
C21H18O10

> <MASS>
430.09

> <CATEGORY>
Polyketides [PK]

> <MAIN_CLASS>
Flavonoids [PK12]

> <SUB_CLASS>
Coumestan flavonoids [PK1209]

> <CLASS_LEVEL4>
-

> <SYNONYMS>
Coumestrin

> <INCHI_KEY>
JSKGNHCHUPJTOQ-YUZRNDJPSA-N

> <INCHI>
InChI=1S/C21H18O10/c22-7-14-16(24)17(25)18(26)21(31-14)28-9-2-4-11-13(6-9)30-20(27)15-10-3-1-8(23)5-12(10)29-19(11)15/h1-6,14,16-18,21-26H,7H2/t14-,16-,17+,18-,21-/m1/s1

> <SMILES>
O([C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O1)C1C=CC2C3OC4C=C(O)C=CC=4C=3C(=O)OC=2C=1

> <KEGG_ID>
-

> <HMDB_ID>
-

> <CHEBI_ID>
-

> <ABBREVIATION>
-

> <CAYMAN_ID>
-

> <SWISSLIPIDS_ID>
-

> <PUBCHEM_COMPOUND_ID>
45356238

> <LIPIDBANK_ID>
-

> <ALT_CATEGORIES>
-

> <ALT_MAIN_CLASSES>
-

> <ALT_SUB_CLASSES>
-

> <ALT_CLASS_LEVEL4S>
-

> <TAXONOMY>
33090; 3879

> <CITATION>
-

$$$$