LMPK12120419
  LIPID_MAPS_STRUCTURE_DATABASE

 22 23  0  0  0  0  0  0  0  0999 V2000
   10.2253    7.2801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2253    6.4534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9412    6.0401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6571    6.4534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6571    7.2801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9412    7.6933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7671    6.4799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4829    6.0667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0514    6.0668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3295    6.4961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0514    5.2422    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3295    7.3173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6184    7.7279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9071    7.3173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9071    6.4961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6184    6.0855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6184    5.2645    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0408    7.7279    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1961    6.0856    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6184    8.5490    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1930    7.7296    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1930    8.5542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 21 22  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
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
  2  8  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 10  2  0  0  0  0
 16 17  1  0  0  0  0
 12 18  2  0  0  0  0
 15 19  2  0  0  0  0
 13 20  1  0  0  0  0
 14 21  1  0  0  0  0
M  END
> <LM_ID>
LMPK12120419

> <COMMON_NAME>
Pedicinin

> <SYSTEMATIC_NAME>


> <FORMULA>
C16H12O6

> <MASS>
300.06

> <CATEGORY>
Polyketides [PK]

> <MAIN_CLASS>
Flavonoids [PK12]

> <SUB_CLASS>
Chalcones and dihydrochalcones [PK1212]

> <CLASS_LEVEL4>
-

> <SYNONYMS>


> <INCHI_KEY>
HYSJQRYYQGEYMY-BQYQJAHWSA-N

> <INCHI>
InChI=1S/C16H12O6/c1-22-16-14(20)12(18)11(13(19)15(16)21)10(17)8-7-9-5-3-2-4-6-9/h2-8,18,21H,1H3/b8-7+

> <SMILES>
C1=CC=CC=C1/C=C/C(=O)C1=C(O)C(=O)C(OC)=C(O)C1=O

> <KEGG_ID>
-

> <HMDB_ID>
-

> <CHEBI_ID>
-

> <ABBREVIATION>
-

> <CAYMAN_ID>
-

> <SWISSLIPIDS_ID>
-

> <PUBCHEM_COMPOUND_ID>
5385399

> <LIPIDBANK_ID>
-

> <ALT_CATEGORIES>
-

> <ALT_MAIN_CLASSES>
-

> <ALT_SUB_CLASSES>
-

> <ALT_CLASS_LEVEL4S>
-

> <TAXONOMY>
33090

> <CITATION>
-

$$$$