LMPK12050260
  LIPID_MAPS_STRUCTURE_DATABASE

 39 42  0     0  0            999 V2000
   10.5124    9.8246    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4003    9.3121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2881    9.8246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1756    9.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1756    8.2495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0959    7.7181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0165    8.2495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0165    9.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0959    9.8438    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4006    8.2875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2881    7.7751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0959    6.8510    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.9361    7.7186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9361    6.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8159    6.1946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6958    6.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6958    7.7186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8159    8.2267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2881    6.9130    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2164   10.7171    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1020   11.2285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9876   10.7171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1020   12.2510    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.5759    8.2267    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8732   11.2285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5878    6.2028    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7588   10.7171    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8732   12.2510    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.3207    6.6261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4986    7.8756    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8034    6.9129    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1273    7.8994    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8241    9.8366    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6675    9.3433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6605    8.3689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8102    7.8874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9723    8.3807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9792    9.3551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1411    9.8484    0.0000 C   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  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9  4  1  0  0  0  0
  2 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11  5  1  0  0  0  0
  6 12  2  0  0  0  0
  7 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 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 13  1  0  0  0  0
 11 19  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 25  1  0  0  0  0
 21 23  2  0  0  0  0
 17 24  1  0  0  0  0
 16 26  1  0  0  0  0
 25 27  1  0  0  0  0
 25 28  2  0  0  0  0
 26 29  1  0  0  0  0
 38 33  1  0     0  0
 33 34  1  0     0  0
 34 35  1  0     0  0
 35 36  1  0     0  0
 36 37  1  0     0  0
 37 38  1  0     0  0
 38 39  1  1     0  0
 34  1  1  1     0  0
 35 30  1  6     0  0
 36 31  1  1     0  0
 37 32  1  6     0  0
 39 20  1  0     0  0
M  END
> <LM_ID>
LMPK12050260

> <COMMON_NAME>
Pratensein 7-O-(6''-malonylglucoside)

> <SYSTEMATIC_NAME>
5,7,3'-Trihydroxy-4'-methoxyisoflavone 7-O- (6"-malonylglucoside)

> <FORMULA>
C25H24O14

> <MASS>
548.12

> <CATEGORY>
Polyketides [PK]

> <MAIN_CLASS>
Flavonoids [PK12]

> <SUB_CLASS>
Isoflavonoids [PK1205]

> <CLASS_LEVEL4>
-

> <SYNONYMS>


> <INCHI_KEY>
PCJAYYSRZUYRCY-RBZNUJCTSA-N

> <INCHI>
InChI=1S/C25H24O14/c1-35-15-3-2-10(4-13(15)26)12-8-36-16-6-11(5-14(27)20(16)21(12)31)38-25-24(34)23(33)22(32)17(39-25)9-37-19(30)7-18(28)29/h2-6,8,17,22-27,32-34H,7,9H2,1H3,(H,28,29)/t17-,22-,23+,24-,25-/m1/s1

> <SMILES>
O([C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](COC(=O)CC(=O)O)O1)C1C=C(O)C2C(=O)C(C3C=C(O)C(OC)=CC=3)=COC=2C=1

> <KEGG_ID>
-

> <HMDB_ID>
-

> <CHEBI_ID>
-

> <ABBREVIATION>
-

> <CAYMAN_ID>
-

> <SWISSLIPIDS_ID>
-

> <PUBCHEM_COMPOUND_ID>
101010456

> <LIPIDBANK_ID>
-

> <ALT_CATEGORIES>
-

> <ALT_MAIN_CLASSES>
-

> <ALT_SUB_CLASSES>
-

> <ALT_CLASS_LEVEL4S>
-

> <TAXONOMY>
33090; 99387

> <CITATION>
-

$$$$