LMPK12060037
  LIPID_MAPS_STRUCTURE_DATABASE

 28 33  0     0  0            999 V2000
    7.5409   10.1597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5409    9.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3740    8.7168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2071    9.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2071   10.1597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3740   10.6408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0403    8.7168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8735    9.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8735   10.1597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0403   10.6408    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7061    8.7168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7062    7.6884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5970    7.1741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4878    7.6884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4878    8.7169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5970    9.2312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0403    7.7547    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6375   10.1597    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7066   10.6408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8735    8.2356    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6260   10.4570    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0606    9.6787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6260    8.9004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8108    6.1681    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.8337    6.0606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2521    7.0002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3740   11.6027    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6708   12.3515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 27 28  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
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19  9  1  0  0  0  0
  8 20  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
 13 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 14  1  0  0  0  0
  6 27  1  0  0  0  0
M  END
> <LM_ID>
LMPK12060037

> <COMMON_NAME>
12a-Hydroxypachyrrhizone

> <SYSTEMATIC_NAME>


> <FORMULA>
C20H14O8

> <MASS>
382.07

> <CATEGORY>
Polyketides [PK]

> <MAIN_CLASS>
Flavonoids [PK12]

> <SUB_CLASS>
Rotenoid flavonoids [PK1206]

> <CLASS_LEVEL4>
-

> <SYNONYMS>


> <INCHI_KEY>
DDGYXSWHWAQNRQ-UHFFFAOYSA-N

> <INCHI>
InChI=1S/C20H14O8/c1-23-18-16-9(2-3-24-16)4-10-17(18)28-15-7-25-12-6-14-13(26-8-27-14)5-11(12)20(15,22)19(10)21/h2-6,15,22H,7-8H2,1H3

> <SMILES>
C12OC=CC1=CC1C(=O)C3(O)C4=C(OCC3OC=1C=2OC)C=C1OCOC1=C4

> <KEGG_ID>
-

> <HMDB_ID>
HMDB0030774

> <CHEBI_ID>
191831

> <ABBREVIATION>
-

> <CAYMAN_ID>
-

> <SWISSLIPIDS_ID>
-

> <PUBCHEM_COMPOUND_ID>
5318311

> <LIPIDBANK_ID>
-

> <ALT_CATEGORIES>
-

> <ALT_MAIN_CLASSES>
-

> <ALT_SUB_CLASSES>
-

> <ALT_CLASS_LEVEL4S>
-

> <TAXONOMY>
33090; 109171

> <CITATION>
-

$$$$