LMPK12160013
  LIPID_MAPS_STRUCTURE_DATABASE

 25 29  0     0  0            999 V2000
    7.5493   10.5723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5493    9.6048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3872    9.1212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2250    9.6048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2250   10.5723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3872   11.0560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0628    9.1212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9007    9.6048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9007   10.5723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0628   11.0560    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7382    9.1214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7382    8.0870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6340    7.5698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5296    8.0870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5296    9.1214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6340    9.6386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7382   11.0559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5135    7.7672    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.1215    8.6042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5135    9.4409    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6292   10.8713    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0606   10.0885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6292    9.3059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9004    7.6032    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0344    8.1032    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
  1  2  1  0  0  0  0
  9 17  2  0  0  0  0
 14 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 15  1  0  0  0  0
  1 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23  2  1  0  0  0  0
 12 24  1  0  0  0  0
 24 25  1  0     0  0
M  END
> <LM_ID>
LMPK12160013

> <COMMON_NAME>
Pachyrrhizin

> <SYSTEMATIC_NAME>
6-(6-Methoxy-1,3-benzodioxol-5-yl)-7H-furo[3,2-g][1]benzopyran-7-one

> <FORMULA>
C19H12O6

> <MASS>
336.06

> <CATEGORY>
Polyketides [PK]

> <MAIN_CLASS>
Flavonoids [PK12]

> <SUB_CLASS>
Other Flavonoids [PK1216]

> <CLASS_LEVEL4>
-

> <SYNONYMS>
Neorautone

> <INCHI_KEY>
PENSQRMNZZWMGV-UHFFFAOYSA-N

> <INCHI>
InChI=1S/C19H12O6/c1-21-16-8-18-17(23-9-24-18)6-12(16)13-5-11-4-10-2-3-22-14(10)7-15(11)25-19(13)20/h2-8H,9H2,1H3

> <SMILES>
C12OC=CC1=CC1C=C(C3=CC4OCOC=4C=C3OC)C(=O)OC=1C=2

> <KEGG_ID>
-

> <HMDB_ID>
HMDB0034049

> <CHEBI_ID>
108580

> <ABBREVIATION>
-

> <CAYMAN_ID>
-

> <SWISSLIPIDS_ID>
-

> <PUBCHEM_COMPOUND_ID>
101277

> <LIPIDBANK_ID>
-

> <ALT_CATEGORIES>
-

> <ALT_MAIN_CLASSES>
-

> <ALT_SUB_CLASSES>
-

> <ALT_CLASS_LEVEL4S>
-

> <TAXONOMY>
33090; 167619

> <CITATION>
-

$$$$