LMPK12090011
  LIPID_MAPS_STRUCTURE_DATABASE

 30 33  0  0  0  0  0  0  0  0999 V2000
   12.7085    9.3525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7085    8.3886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5434    7.9065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3782    8.3886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3782    9.3525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5434    9.8345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2131    7.9065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0480    8.3886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2131    9.8345    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.8825    7.9067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8825    6.8760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7751    6.3606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6679    6.8760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6679    7.9067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7751    8.4221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2156    6.8762    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.0480    9.3522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8827    9.8339    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.5596    6.3611    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8739    7.9067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0412    8.3875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2084    7.9067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2084    6.9450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3756    8.3875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5446    7.9077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7155    8.3864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8880    7.9087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8880    6.9532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0606    8.3864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8739    9.8344    0.0000 O   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  1  2  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  9  5  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  2  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 10  1  0  0  0  0
  7 16  1  0  0  0  0
 11 16  1  0  0  0  0
  8 17  1  0  0  0  0
 17  9  1  0  0  0  0
 17 18  2  0  0  0  0
 13 19  1  0  0  0  0
  2 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
  1 30  1  0  0  0  0
M  END
> <LM_ID>
LMPK12090011

> <COMMON_NAME>
Puerarol

> <SYSTEMATIC_NAME>
3,9-Dihydroxy-2-geranylcoumestan

> <FORMULA>
C25H24O5

> <MASS>
404.16

> <CATEGORY>
Polyketides [PK]

> <MAIN_CLASS>
Flavonoids [PK12]

> <SUB_CLASS>
Coumestan flavonoids [PK1209]

> <CLASS_LEVEL4>
-

> <SYNONYMS>


> <INCHI_KEY>
CGMGCGYLRFAMQF-VIZOYTHASA-N

> <INCHI>
InChI=1S/C25H24O5/c1-14(2)5-4-6-15(3)7-8-16-11-19-22(13-20(16)27)30-25(28)23-18-10-9-17(26)12-21(18)29-24(19)23/h5,7,9-13,26-27H,4,6,8H2,1-3H3/b15-7+

> <SMILES>
C1(O)=CC2OC(=O)C3C4C=CC(O)=CC=4OC=3C=2C=C1C/C=C(/CC/C=C(/C)\C)\C

> <KEGG_ID>
-

> <HMDB_ID>
-

> <CHEBI_ID>
-

> <ABBREVIATION>
-

> <CAYMAN_ID>
-

> <SWISSLIPIDS_ID>
-

> <PUBCHEM_COMPOUND_ID>
44257531

> <LIPIDBANK_ID>
-

> <ALT_CATEGORIES>
-

> <ALT_MAIN_CLASSES>
-

> <ALT_SUB_CLASSES>
-

> <ALT_CLASS_LEVEL4S>
-

> <TAXONOMY>
33090; 3892

> <CITATION>
3174862

$$$$