LMPK12080041
  LIPID_MAPS_STRUCTURE_DATABASE

 24 26  0  0  0  0  0  0  0  0999 V2000
    8.5247   -5.3048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5247   -6.2397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3342   -6.7071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1438   -6.2397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1438   -5.3048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3342   -4.8374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9534   -6.7071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7629   -6.2397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7629   -5.3048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9534   -4.8374    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.5727   -6.7071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5724   -7.7066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4380   -8.2064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3037   -7.7066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3037   -6.7071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4380   -6.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7151   -4.8374    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4380   -5.2725    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.1132   -8.1740    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.1132   -6.2397    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3342   -3.9026    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.9792   -6.7397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9792   -7.6741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2003   -3.4026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  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
 17  1  1  0  0  0  0
 16 18  1  0  0  0  0
 14 19  1  0  0  0  0
 15 20  1  0  0  0  0
  6 21  1  0  0  0  0
 20 22  1  0     0  0
 19 23  1  0     0  0
 21 24  1  0     0  0
M  END
> <LM_ID>
LMPK12080041

> <COMMON_NAME>
Isoduartin

> <SYSTEMATIC_NAME>
(+-)-7,2'-Dihydroxy-8,3',4'-trimethoxyisoflavan

> <FORMULA>
C18H20O6

> <MASS>
332.13

> <CATEGORY>
Polyketides [PK]

> <MAIN_CLASS>
Flavonoids [PK12]

> <SUB_CLASS>
Isoflavans [PK1208]

> <CLASS_LEVEL4>
-

> <SYNONYMS>


> <INCHI_KEY>
BHZCUYWXAHPWFV-UHFFFAOYSA-N

> <INCHI>
InChI=1S/C18H20O6/c1-21-14-7-5-12(15(20)18(14)23-3)11-8-10-4-6-13(19)17(22-2)16(10)24-9-11/h4-7,11,19-20H,8-9H2,1-3H3

> <SMILES>
C1(O)=C(OC)C2OCC(C3C(O)=C(OC)C(OC)=CC=3)CC=2C=C1

> <KEGG_ID>
-

> <HMDB_ID>
-

> <CHEBI_ID>
-

> <ABBREVIATION>
-

> <CAYMAN_ID>
-

> <SWISSLIPIDS_ID>
-

> <PUBCHEM_COMPOUND_ID>
10065329

> <LIPIDBANK_ID>
-

> <ALT_CATEGORIES>
-

> <ALT_MAIN_CLASSES>
-

> <ALT_SUB_CLASSES>
-

> <ALT_CLASS_LEVEL4S>
-

> <TAXONOMY>
33090; 499988

> <CITATION>
1446367

$$$$