LMPK12080031
  LIPID_MAPS_STRUCTURE_DATABASE

 21 23  0  0  0  0  0  0  0  0999 V2000
    9.6210   -2.2138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6210   -3.1822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4598   -3.6666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2987   -3.1822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2987   -2.2138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4599   -1.7293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1377   -3.6668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9767   -3.1824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9789   -2.2139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1378   -1.7294    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.8156   -3.6668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8156   -4.7025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7161   -5.2183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6121   -4.6986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6098   -3.6629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7116   -3.1469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4511   -5.1830    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7142   -1.6902    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8073   -2.2138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9505   -5.2040    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0836   -4.7054    0.0000 C   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
 18 19  1  0     0  0
 12 20  1  0     0  0
 20 21  1  0     0  0
M  END
> <LM_ID>
LMPK12080031

> <COMMON_NAME>
Arvensan

> <SYSTEMATIC_NAME>
4'-Hydroxy-7,2'-dimethoxyisoflavan

> <FORMULA>
C17H18O4

> <MASS>
286.12

> <CATEGORY>
Polyketides [PK]

> <MAIN_CLASS>
Flavonoids [PK12]

> <SUB_CLASS>
Isoflavans [PK1208]

> <CLASS_LEVEL4>
-

> <SYNONYMS>


> <INCHI_KEY>
RQPCHUUIUGRXGY-UHFFFAOYSA-N

> <INCHI>
InChI=1S/C17H18O4/c1-19-14-5-3-11-7-12(10-21-16(11)9-14)15-6-4-13(18)8-17(15)20-2/h3-6,8-9,12,18H,7,10H2,1-2H3

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

> <KEGG_ID>
-

> <HMDB_ID>
-

> <CHEBI_ID>
-

> <ABBREVIATION>
-

> <CAYMAN_ID>
-

> <SWISSLIPIDS_ID>
-

> <PUBCHEM_COMPOUND_ID>
44257511

> <LIPIDBANK_ID>
-

> <ALT_CATEGORIES>
-

> <ALT_MAIN_CLASSES>
-

> <ALT_SUB_CLASSES>
-

> <ALT_CLASS_LEVEL4S>
-

> <TAXONOMY>
33090; 361560

> <CITATION>
-

$$$$