LMPK12090047
  LIPID_MAPS_STRUCTURE_DATABASE

 28 31  0  0  0  0  0  0  0  0999 V2000
    8.4978    9.8130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4978    8.8749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3102    8.4058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1226    8.8749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1226    9.8130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3102   10.2820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9349    8.4058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7473    8.8749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7473    9.8130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9349   10.2820    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.5594    8.4060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5594    7.4030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4279    6.9016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2965    7.4030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2965    8.4060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4279    8.9074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9434    7.4035    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.1090    6.9341    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.5598   10.2821    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6855    8.4058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6855    7.4678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8730    6.9987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8730    6.0606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0606    7.4678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6855   10.2821    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6855   11.7423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3102    7.4678    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3535    6.8653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 25 26  1  0  0  0  0
 27 28  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
  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  1  0  0  0  0
  1  2  1  0  0  0  0
 12 17  1  0  0  0  0
 14 18  1  0  0  0  0
  9 19  2  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
  3 27  1  0  0  0  0
  1 25  1  0  0  0  0
M  END
> <LM_ID>
LMPK12090047

> <COMMON_NAME>
1-O-Methylglycyrol

> <SYSTEMATIC_NAME>
9-Hydroxy-1,3-dimethoxy-2-prenylcoumestan

> <FORMULA>
C22H20O6

> <MASS>
380.13

> <CATEGORY>
Polyketides [PK]

> <MAIN_CLASS>
Flavonoids [PK12]

> <SUB_CLASS>
Coumestan flavonoids [PK1209]

> <CLASS_LEVEL4>
-

> <SYNONYMS>
5-O-Methylglycyrol

> <INCHI_KEY>
ACDSUMGMZHXCRO-UHFFFAOYSA-N

> <INCHI>
InChI=1S/C22H20O6/c1-11(2)5-7-14-15(25-3)10-17-19(20(14)26-4)21-18(22(24)28-17)13-8-6-12(23)9-16(13)27-21/h5-6,8-10,23H,7H2,1-4H3

> <SMILES>
C1(OC)C(C/C=C(\C)/C)=C(OC)C2C3OC4=CC(O)=CC=C4C=3C(=O)OC=2C=1

> <KEGG_ID>
-

> <HMDB_ID>
HMDB0033883

> <CHEBI_ID>
191717

> <ABBREVIATION>
-

> <CAYMAN_ID>
-

> <SWISSLIPIDS_ID>
-

> <PUBCHEM_COMPOUND_ID>
5319666

> <LIPIDBANK_ID>
-

> <ALT_CATEGORIES>
-

> <ALT_MAIN_CLASSES>
-

> <ALT_SUB_CLASSES>
-

> <ALT_CLASS_LEVEL4S>
-

> <TAXONOMY>
33090; 46347

> <CITATION>
5812405

$$$$