LMPK12050453
  LIPID_MAPS_STRUCTURE_DATABASE

 24 27  0     0  0            999 V2000
    7.5311   10.2208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5311    9.2653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3586    8.7876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1861    9.2653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1861   10.2208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3586   10.6986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0135    8.7876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8412    9.2653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8412   10.2208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0137   10.6986    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6687    8.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6687    7.7659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5534    7.2550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4383    7.7659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4383    8.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5534    9.2983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0135    7.8321    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6224   10.5161    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0607    9.7431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6224    8.9700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8412    7.2881    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8412    6.0607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2658    7.2881    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.5539    8.0319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 21 22  1  0  0  0  0
 23 24  1  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  1  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  2  0  0  0  0
  1 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20  2  1  0  0  0  0
 12 21  1  0  0  0  0
 14 23  1  0  0  0  0
M  END
> <LM_ID>
LMPK12050453

> <COMMON_NAME>
Neoraunone

> <SYSTEMATIC_NAME>


> <FORMULA>
C19H16O5

> <MASS>
324.10

> <CATEGORY>
Polyketides [PK]

> <MAIN_CLASS>
Flavonoids [PK12]

> <SUB_CLASS>
Isoflavonoids [PK1205]

> <CLASS_LEVEL4>
-

> <SYNONYMS>


> <INCHI_KEY>
GYRNIBZHZCUTTL-UHFFFAOYSA-N

> <INCHI>
InChI=1S/C19H16O5/c1-21-12-3-4-13(17(8-12)22-2)15-10-24-18-9-16-11(5-6-23-16)7-14(18)19(15)20/h3-9,15H,10H2,1-2H3

> <SMILES>
C12OC=CC1=CC1C(=O)C(C3=CC=C(OC)C=C3OC)COC=1C=2

> <KEGG_ID>
-

> <HMDB_ID>
-

> <CHEBI_ID>
185110

> <ABBREVIATION>
-

> <CAYMAN_ID>
-

> <SWISSLIPIDS_ID>
-

> <PUBCHEM_COMPOUND_ID>
44257377

> <LIPIDBANK_ID>
-

> <ALT_CATEGORIES>
-

> <ALT_MAIN_CLASSES>
-

> <ALT_SUB_CLASSES>
-

> <ALT_CLASS_LEVEL4S>
-

> <TAXONOMY>
33090; 1888375

> <CITATION>
-

$$$$