LMPK12080029
  LIPID_MAPS_STRUCTURE_DATABASE

 20 22  0  0  0  0  0  0  0  0999 V2000
    6.8899    9.0329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8899    8.0753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7193    7.5964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5487    8.0753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5487    9.0329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7193    9.5118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3780    7.5964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2074    8.0753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2074    9.0329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3780    9.5118    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0368    7.5964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0368    6.5725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9235    6.0606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8104    6.5725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8104    7.5964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9235    8.1084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6399    6.0936    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2074    6.0936    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0606    9.5118    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0606   11.0027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 19 20  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  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
 12 18  1  0  0  0  0
  1 19  1  0  0  0  0
M  END
> <LM_ID>
LMPK12080029

> <COMMON_NAME>
Neovestitol

> <SYSTEMATIC_NAME>
2',4'-Dihydroxy-7-methoxyisoflavan

> <FORMULA>
C16H16O4

> <MASS>
272.10

> <CATEGORY>
Polyketides [PK]

> <MAIN_CLASS>
Flavonoids [PK12]

> <SUB_CLASS>
Isoflavans [PK1208]

> <CLASS_LEVEL4>
-

> <SYNONYMS>


> <INCHI_KEY>
IAYVKGXLPAEGDI-UHFFFAOYSA-N

> <INCHI>
InChI=1S/C16H16O4/c1-19-13-4-2-10-6-11(9-20-16(10)8-13)14-5-3-12(17)7-15(14)18/h2-5,7-8,11,17-18H,6,9H2,1H3

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

> <KEGG_ID>
-

> <HMDB_ID>
-

> <CHEBI_ID>
180149

> <ABBREVIATION>
-

> <CAYMAN_ID>
-

> <SWISSLIPIDS_ID>
-

> <PUBCHEM_COMPOUND_ID>
44257510

> <LIPIDBANK_ID>
-

> <ALT_CATEGORIES>
-

> <ALT_MAIN_CLASSES>
-

> <ALT_SUB_CLASSES>
-

> <ALT_CLASS_LEVEL4S>
-

> <TAXONOMY>
33090; 1353471

> <CITATION>
-

$$$$