LMPK12080042
  LIPID_MAPS_STRUCTURE_DATABASE

 22 24  0  0  0  0            999 V2000
    8.3155   -5.6836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3155   -6.6445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1477   -7.1251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9801   -6.6445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9801   -5.6836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1477   -5.2030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8124   -7.1251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6447   -6.6445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6447   -5.6836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8124   -5.2030    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.4770   -7.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4770   -8.1525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3670   -8.6664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2569   -8.1525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2569   -7.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3670   -6.6112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4831   -5.2030    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3670   -5.6502    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1477   -4.2419    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.0893   -6.6445    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.0893   -8.6331    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.3850   -7.8850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 21 22  1  0     0  0
  1  2  1  0     0  0
  2  3  2  0     0  0
  3  4  1  0     0  0
  4  5  2  0     0  0
  5  6  1  0     0  0
  6  1  2  0     0  0
  4  7  1  0     0  0
  7  8  1  0     0  0
  8  9  1  0     0  0
  9 10  1  0     0  0
 10  5  1  0     0  0
  8 11  1  1     0  0
 11 12  2  0     0  0
 12 13  1  0     0  0
 13 14  2  0     0  0
 14 15  1  0     0  0
 15 16  2  0     0  0
 16 11  1  0     0  0
 17  1  1  0     0  0
 16 18  1  0     0  0
  6 19  1  0     0  0
 15 20  1  0     0  0
 14 21  1  0     0  0
M  END
> <LM_ID>
LMPK12080042

> <COMMON_NAME>
(3R)-3',8-Dihydroxyvestitol

> <SYSTEMATIC_NAME>
(3R)-7,8,2',3'-Tetrahydroxy-4'-methoxyisoflavan

> <FORMULA>
C16H16O6

> <MASS>
304.09

> <CATEGORY>
Polyketides [PK]

> <MAIN_CLASS>
Flavonoids [PK12]

> <SUB_CLASS>
Isoflavans [PK1208]

> <CLASS_LEVEL4>
-

> <SYNONYMS>


> <INCHI_KEY>
BPAJYCPZCVWTTL-VIFPVBQESA-N

> <INCHI>
InChI=1S/C16H16O6/c1-21-12-5-3-10(13(18)15(12)20)9-6-8-2-4-11(17)14(19)16(8)22-7-9/h2-5,9,17-20H,6-7H2,1H3/t9-/m0/s1

> <SMILES>
C1(O)=C(O)C2OC[C@@H](C3C(O)=C(O)C(OC)=CC=3)CC=2C=C1

> <KEGG_ID>
-

> <HMDB_ID>
-

> <CHEBI_ID>
-

> <ABBREVIATION>
-

> <CAYMAN_ID>
-

> <SWISSLIPIDS_ID>
-

> <PUBCHEM_COMPOUND_ID>
14353660

> <LIPIDBANK_ID>
-

> <ALT_CATEGORIES>
-

> <ALT_MAIN_CLASSES>
-

> <ALT_SUB_CLASSES>
-

> <ALT_CLASS_LEVEL4S>
-

> <TAXONOMY>
33090; 499988

> <CITATION>
-

$$$$