LMPK12090029
  LIPID_MAPS_STRUCTURE_DATABASE

 21 24  0  0  0  0  0  0  0  0999 V2000
    6.8807    8.9999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8807    8.0528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7010    7.5793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5211    8.0528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5211    8.9999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7010    9.4733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3413    7.5793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1614    8.0528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1614    8.9999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3413    9.4733    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9813    7.5795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9813    6.5669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8582    6.0606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7351    6.5669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7351    7.5795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8582    8.0857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3499    6.5671    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0606    9.4733    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.6113    6.0611    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9813    9.4732    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8582    9.0972    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  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
 14 19  1  0  0  0  0
  9 20  2  0  0  0  0
 16 21  1  0  0  0  0
M  END
> <LM_ID>
LMPK12090029

> <COMMON_NAME>
Repensol

> <SYSTEMATIC_NAME>
7,10,12-Trihydroxycoumestan

> <FORMULA>
C15H8O6

> <MASS>
284.03

> <CATEGORY>
Polyketides [PK]

> <MAIN_CLASS>
Flavonoids [PK12]

> <SUB_CLASS>
Coumestan flavonoids [PK1209]

> <CLASS_LEVEL4>
-

> <SYNONYMS>
3,7,9-Trihydroxycoumestan

> <INCHI_KEY>
CFUAZBGEKBTCSH-UHFFFAOYSA-N

> <INCHI>
InChI=1S/C15H8O6/c16-6-1-2-8-10(4-6)21-15(19)13-12-9(18)3-7(17)5-11(12)20-14(8)13/h1-5,16-18H

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

> <KEGG_ID>
-

> <HMDB_ID>
HMDB0034138

> <CHEBI_ID>
171700

> <ABBREVIATION>
-

> <CAYMAN_ID>
-

> <SWISSLIPIDS_ID>
-

> <PUBCHEM_COMPOUND_ID>
44257533

> <LIPIDBANK_ID>
-

> <ALT_CATEGORIES>
-

> <ALT_MAIN_CLASSES>
-

> <ALT_SUB_CLASSES>
-

> <ALT_CLASS_LEVEL4S>
-

> <TAXONOMY>
33090; 3899

> <CITATION>
-

$$$$