LMPK12090031
  LIPID_MAPS_STRUCTURE_DATABASE

 23 26  0  0  0  0  0  0  0  0999 V2000
    6.8635    8.9376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8635    8.0105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6663    7.5472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4691    8.0105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4691    8.9376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6663    9.4011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2719    7.5472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0748    8.0105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0748    8.9376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2719    9.4011    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8772    7.5473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8772    6.5561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7356    6.0606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5939    6.5561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5939    7.5473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7356    8.0429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2804    6.5565    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0606    9.4011    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8776    9.4011    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3967    6.0926    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.6467    6.8143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7356    8.9699    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.7667    9.5652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 20 21  1  0  0  0  0
 22 23  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
 16 22  1  0  0  0  0
M  END
> <LM_ID>
LMPK12090031

> <COMMON_NAME>
Wairol

> <SYSTEMATIC_NAME>
3-Hydroxy-7,9-dimethoxycoumestan

> <FORMULA>
C17H12O6

> <MASS>
312.06

> <CATEGORY>
Polyketides [PK]

> <MAIN_CLASS>
Flavonoids [PK12]

> <SUB_CLASS>
Coumestan flavonoids [PK1209]

> <CLASS_LEVEL4>
-

> <SYNONYMS>
7-Hydroxy-10,12-dimethoxycoumestan

> <INCHI_KEY>
GYNHMEBOILXPQT-UHFFFAOYSA-N

> <INCHI>
InChI=1S/C17H12O6/c1-20-9-6-12(21-2)14-13(7-9)22-16-10-4-3-8(18)5-11(10)23-17(19)15(14)16/h3-7,18H,1-2H3

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

> <KEGG_ID>
-

> <HMDB_ID>
HMDB0033993

> <CHEBI_ID>
174247

> <ABBREVIATION>
-

> <CAYMAN_ID>
-

> <SWISSLIPIDS_ID>
-

> <PUBCHEM_COMPOUND_ID>
5488650

> <LIPIDBANK_ID>
-

> <ALT_CATEGORIES>
-

> <ALT_MAIN_CLASSES>
-

> <ALT_SUB_CLASSES>
-

> <ALT_CLASS_LEVEL4S>
-

> <TAXONOMY>
33090; 3879

> <CITATION>
-

$$$$