LMPK12090006
  LIPID_MAPS_STRUCTURE_DATABASE

 26 30  0  0  0  0  0  0  0  0999 V2000
    5.6716    7.4069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6716    6.6315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3434    6.2437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0150    6.6315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0150    7.4069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3434    7.7947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6867    6.2437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3583    6.6315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6867    7.7947    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0297    6.2438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0297    5.4146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7477    5.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4658    5.4146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4658    6.2438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7477    6.6584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6887    5.4148    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0000    7.7947    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3583    7.4067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0297    7.7942    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2545    5.1584    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7419    5.8292    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   11.2545    6.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5702    5.8292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9844    5.1118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9844    6.5466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5165    5.8292    0.0000 O   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  2  0  0  0  0
  9  5  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  2  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 10  1  0  0  0  0
  7 16  1  0  0  0  0
 17  1  1  0  0  0  0
 11 16  1  0  0  0  0
  8 18  1  0  0  0  0
 18  9  1  0  0  0  0
 18 19  2  0  0  0  0
 13 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 14  1  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 26  1  0  0  0  0
M  END
> <LM_ID>
LMPK12090006

> <COMMON_NAME>
Bavacoumestan B

> <SYSTEMATIC_NAME>


> <FORMULA>
C20H16O6

> <MASS>
352.09

> <CATEGORY>
Polyketides [PK]

> <MAIN_CLASS>
Flavonoids [PK12]

> <SUB_CLASS>
Coumestan flavonoids [PK1209]

> <CLASS_LEVEL4>
-

> <SYNONYMS>


> <INCHI_KEY>
PUGPPUXRVZRDGR-UHFFFAOYSA-N

> <INCHI>
InChI=1S/C20H16O6/c1-20(2,23)16-6-9-5-12-15(8-13(9)24-16)25-18-11-4-3-10(21)7-14(11)26-19(22)17(12)18/h3-5,7-8,16,21,23H,6H2,1-2H3

> <SMILES>
C1(O)=CC2OC(=O)C3C4C=C5CC(C(O)(C)C)OC5=CC=4OC=3C=2C=C1

> <KEGG_ID>
-

> <HMDB_ID>
-

> <CHEBI_ID>
-

> <ABBREVIATION>
-

> <CAYMAN_ID>
-

> <SWISSLIPIDS_ID>
-

> <PUBCHEM_COMPOUND_ID>
5321820

> <LIPIDBANK_ID>
-

> <ALT_CATEGORIES>
-

> <ALT_MAIN_CLASSES>
-

> <ALT_SUB_CLASSES>
-

> <ALT_CLASS_LEVEL4S>
-

> <TAXONOMY>
33090

> <CITATION>
-

$$$$