LMPK12080027
  LIPID_MAPS_STRUCTURE_DATABASE

 19 21  0  0  0  0  0  0  0  0999 V2000
    5.6960    7.4950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6960    6.6912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3922    6.2892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0884    6.6912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0884    7.4950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3922    7.8970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7846    6.2892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4808    6.6912    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.4808    7.4950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7846    7.8970    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1768    6.2893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1768    5.4298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9212    5.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6656    5.4298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6656    6.2893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9212    6.7191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4092    5.0004    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0000    7.8969    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4331    5.0004    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  1  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  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 11  1  0  0  0  0
  1  2  1  0  0  0  0
 14 17  1  0  0  0  0
  1 18  1  0  0  0  0
 12 19  1  0  0  0  0
M  END
> <LM_ID>
LMPK12080027

> <COMMON_NAME>
Demethylvestitol

> <SYSTEMATIC_NAME>
7,2',4'-Trihydroxyisoflavan

> <FORMULA>
C15H14O4

> <MASS>
258.09

> <CATEGORY>
Polyketides [PK]

> <MAIN_CLASS>
Flavonoids [PK12]

> <SUB_CLASS>
Isoflavans [PK1208]

> <CLASS_LEVEL4>
-

> <SYNONYMS>


> <INCHI_KEY>
CJZBXHPHEBCWLV-UHFFFAOYSA-N

> <INCHI>
InChI=1S/C15H14O4/c16-11-3-4-13(14(18)6-11)10-5-9-1-2-12(17)7-15(9)19-8-10/h1-4,6-7,10,16-18H,5,8H2

> <SMILES>
C1(O)C=CC2CC(C3C=CC(O)=CC=3O)COC=2C=1

> <KEGG_ID>
-

> <HMDB_ID>
HMDB0033986

> <CHEBI_ID>
174377

> <ABBREVIATION>
-

> <CAYMAN_ID>
-

> <SWISSLIPIDS_ID>
-

> <PUBCHEM_COMPOUND_ID>
585939

> <LIPIDBANK_ID>
-

> <ALT_CATEGORIES>
-

> <ALT_MAIN_CLASSES>
-

> <ALT_SUB_CLASSES>
-

> <ALT_CLASS_LEVEL4S>
-

> <TAXONOMY>
33090

> <CITATION>
-

$$$$