LMPK12090044
  LIPID_MAPS_STRUCTURE_DATABASE

 27 30  0  0  0  0  0  0  0  0999 V2000
    8.5144    9.8385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5144    8.8941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3323    8.4218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1503    8.8941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1503    9.8385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3323   10.3109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9683    8.4219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7862    8.8941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7862    9.8385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9682   10.3109    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6039    8.4220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6039    7.4121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4784    6.9072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3529    7.4121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3529    8.4220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4784    8.9270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9767    7.4123    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.1708    6.9400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6042   10.3107    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6964    8.4219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6964    7.4774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8785    7.0051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8785    6.0606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0606    7.4774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3323    7.4774    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6964   10.3107    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6964   11.7810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 26 27  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 25  1  0  0  0  0
  1 26  1  0  0  0  0
M  END
> <LM_ID>
LMPK12090044

> <COMMON_NAME>
Glycyrol

> <SYSTEMATIC_NAME>
1,9-Dihydroxy-3-methoxy-2-prenylcoumestan

> <FORMULA>
C21H18O6

> <MASS>
366.11

> <CATEGORY>
Polyketides [PK]

> <MAIN_CLASS>
Flavonoids [PK12]

> <SUB_CLASS>
Coumestan flavonoids [PK1209]

> <CLASS_LEVEL4>
-

> <SYNONYMS>
Neoglycyrol

> <INCHI_KEY>
PVKQULHHWVQXLE-UHFFFAOYSA-N

> <INCHI>
InChI=1S/C21H18O6/c1-10(2)4-6-13-14(25-3)9-16-18(19(13)23)20-17(21(24)27-16)12-7-5-11(22)8-15(12)26-20/h4-5,7-9,22-23H,6H2,1-3H3

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

> <KEGG_ID>
-

> <HMDB_ID>
-

> <CHEBI_ID>
-

> <ABBREVIATION>
-

> <CAYMAN_ID>
-

> <SWISSLIPIDS_ID>
-

> <PUBCHEM_COMPOUND_ID>
5317757

> <LIPIDBANK_ID>
-

> <ALT_CATEGORIES>
-

> <ALT_MAIN_CLASSES>
-

> <ALT_SUB_CLASSES>
-

> <ALT_CLASS_LEVEL4S>
-

> <TAXONOMY>
33090; 46347

> <CITATION>
5812405

$$$$