LMPK12080064
  LIPID_MAPS_STRUCTURE_DATABASE

 21 23  0  0  0  0  0  0  0  0999 V2000
    7.5637   10.2980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5637    9.3386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3946    8.8589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2256    9.3386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2256   10.2980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3946   10.7778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0563    8.8589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8873    9.3386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8873   10.2980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0563   10.7778    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7182    8.8589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7182    7.8329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6066    7.3202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4949    7.8329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4949    8.8589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6066    9.3717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8873    7.3532    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7327   10.7778    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6066    6.3607    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.3258    7.3532    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.6194    8.1001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 20 21  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  2  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  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
 12 17  1  0  0  0  0
  1 18  1  0  0  0  0
 13 19  1  0  0  0  0
 14 20  1  0  0  0  0
M  END
> <LM_ID>
LMPK12080064

> <COMMON_NAME>
Sepiol

> <SYSTEMATIC_NAME>
7,2',3'-Trihydroxy-4'-methoxyisoflavene

> <FORMULA>
C16H14O5

> <MASS>
286.08

> <CATEGORY>
Polyketides [PK]

> <MAIN_CLASS>
Flavonoids [PK12]

> <SUB_CLASS>
Isoflavans [PK1208]

> <CLASS_LEVEL4>
-

> <SYNONYMS>


> <INCHI_KEY>
XUHWJLMOAFPKEV-UHFFFAOYSA-N

> <INCHI>
InChI=1S/C16H14O5/c1-20-13-5-4-12(15(18)16(13)19)10-6-9-2-3-11(17)7-14(9)21-8-10/h2-7,17-19H,8H2,1H3

> <SMILES>
C1(O)C=CC2C=C(C3=CC=C(OC)C(O)=C3O)COC=2C=1

> <KEGG_ID>
-

> <HMDB_ID>
-

> <CHEBI_ID>
178308

> <ABBREVIATION>
-

> <CAYMAN_ID>
-

> <SWISSLIPIDS_ID>
-

> <PUBCHEM_COMPOUND_ID>
44257524

> <LIPIDBANK_ID>
-

> <ALT_CATEGORIES>
-

> <ALT_MAIN_CLASSES>
-

> <ALT_SUB_CLASSES>
-

> <ALT_CLASS_LEVEL4S>
-

> <TAXONOMY>
33090; 167663

> <CITATION>
-

$$$$