LMPK12090013
  LIPID_MAPS_STRUCTURE_DATABASE

 25 29  0  0  0  0  0  0  0  0999 V2000
    6.2326    7.9375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2326    7.1544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9107    6.7628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5889    7.1544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5889    7.9375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9107    8.3291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2671    6.7628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9453    7.1544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9453    7.9375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2671    8.3291    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6232    6.7629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6232    5.9257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3483    5.5070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0733    5.9257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0733    6.7629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3483    7.1816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2742    5.9260    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5544    8.3291    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6234    8.3291    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7984    5.5070    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.5235    5.9257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5235    6.7629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7984    7.1816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9150    5.2475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3066    5.9257    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  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
  7 17  1  0  0  0  0
  1  2  1  0  0  0  0
 18  1  1  0  0  0  0
 12 17  1  0  0  0  0
  9 19  2  0  0  0  0
 14 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 15  1  0  0  0  0
 21 24  1  0  0  0  0
 21 25  1  0  0  0  0
M  END
> <LM_ID>
LMPK12090013

> <COMMON_NAME>
Sophoracoumestan A

> <SYSTEMATIC_NAME>


> <FORMULA>
C20H14O5

> <MASS>
334.08

> <CATEGORY>
Polyketides [PK]

> <MAIN_CLASS>
Flavonoids [PK12]

> <SUB_CLASS>
Coumestan flavonoids [PK1209]

> <CLASS_LEVEL4>
-

> <SYNONYMS>


> <INCHI_KEY>
JOMJKDWBAPDZIF-UHFFFAOYSA-N

> <INCHI>
InChI=1S/C20H14O5/c1-20(2)6-5-10-7-13-16(9-14(10)25-20)23-18-12-4-3-11(21)8-15(12)24-19(22)17(13)18/h3-9,21H,1-2H3

> <SMILES>
C1(O)C=CC2C3OC4=CC5OC(C)(C)C=CC=5C=C4C=3C(=O)OC=2C=1

> <KEGG_ID>
-

> <HMDB_ID>
-

> <CHEBI_ID>
166609

> <ABBREVIATION>
-

> <CAYMAN_ID>
-

> <SWISSLIPIDS_ID>
-

> <PUBCHEM_COMPOUND_ID>
14630492

> <LIPIDBANK_ID>
-

> <ALT_CATEGORIES>
-

> <ALT_MAIN_CLASSES>
-

> <ALT_SUB_CLASSES>
-

> <ALT_CLASS_LEVEL4S>
-

> <TAXONOMY>
33090

> <CITATION>
-

$$$$