LMPK12050294
  LIPID_MAPS_STRUCTURE_DATABASE

 26 28  0     0  0            999 V2000
    7.5860   11.8825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5860   10.8973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4394   10.4046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2928   10.8973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2928   11.8825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4394   12.3752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1461   10.4046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9996   10.8973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9996   11.8825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1461   12.3752    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8529   10.4046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8529    9.3510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7654    8.8242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6778    9.3510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6778   10.4046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7654   10.9313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1461    9.4192    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7326   12.3752    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4394    9.4191    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5312    8.8582    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.7654   11.9168    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.7654    7.8388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2727    6.9855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7801    7.8388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6188    7.3461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6188    6.3606    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  2  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  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 11  2  0  0  0  0
  1  2  1  0  0  0  0
  7 17  2  0  0  0  0
  1 18  1  0  0  0  0
  3 19  1  0  0  0  0
 14 20  1  0  0  0  0
 16 21  1  0  0  0  0
 13 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 22 25  1  0  0  0  0
 25 26  2  0  0  0  0
M  END
> <LM_ID>
LMPK12050294

> <COMMON_NAME>
Fremontin

> <SYSTEMATIC_NAME>
5,7,2',4'-Tetrahydroxy-5'-(1''',1'''-dimethylallyl)isoflavone

> <FORMULA>
C20H18O6

> <MASS>
354.11

> <CATEGORY>
Polyketides [PK]

> <MAIN_CLASS>
Flavonoids [PK12]

> <SUB_CLASS>
Isoflavonoids [PK1205]

> <CLASS_LEVEL4>
-

> <SYNONYMS>


> <INCHI_KEY>
XWUWFNSZQDCXCD-UHFFFAOYSA-N

> <INCHI>
InChI=1S/C20H18O6/c1-4-20(2,3)13-7-11(14(22)8-15(13)23)12-9-26-17-6-10(21)5-16(24)18(17)19(12)25/h4-9,21-24H,1H2,2-3H3

> <SMILES>
C1(O)C=C(O)C2C(=O)C(C3=C(O)C=C(O)C(C(C=C)(C)C)=C3)=COC=2C=1

> <KEGG_ID>
-

> <HMDB_ID>
-

> <CHEBI_ID>
-

> <ABBREVIATION>
-

> <CAYMAN_ID>
-

> <SWISSLIPIDS_ID>
-

> <PUBCHEM_COMPOUND_ID>
5487268

> <LIPIDBANK_ID>
-

> <ALT_CATEGORIES>
-

> <ALT_MAIN_CLASSES>
-

> <ALT_SUB_CLASSES>
-

> <ALT_CLASS_LEVEL4S>
-

> <TAXONOMY>
33090; 248533

> <CITATION>
2681536

$$$$