LMPK12090045
  LIPID_MAPS_STRUCTURE_DATABASE

 27 31  0  0  0  0  0  0  0  0999 V2000
    6.8800    9.7187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8800    8.7726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6995    8.2994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5189    8.7726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5189    9.7187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6995   10.1918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3383    8.2994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1577    8.7726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1577    9.7187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3383   10.1918    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9769    8.2995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9769    7.2879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8531    6.7821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7292    7.2879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7292    8.2995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8531    8.8055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3470    7.2882    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5486    6.8148    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9772   10.1918    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6995    7.3536    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0606    8.2994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0606    7.3532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8800    6.8800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4069    6.0606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3532    6.0606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0606   10.1918    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0606   11.6647    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
  3 20  1  0  0  0  0
 21  2  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 20  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
  1 26  1  0  0  0  0
M  END
> <LM_ID>
LMPK12090045

> <COMMON_NAME>
Isoglycyrol

> <SYSTEMATIC_NAME>
3,4-Dihydro-2,2-dimethyl-11-hydroxy-5-methoxy-2H,8H-benzofuro[3,2-c]pyrano[2,3-f][1]benzopyran-8-one

> <FORMULA>
C21H18O6

> <MASS>
366.11

> <CATEGORY>
Polyketides [PK]

> <MAIN_CLASS>
Flavonoids [PK12]

> <SUB_CLASS>
Coumestan flavonoids [PK1209]

> <CLASS_LEVEL4>
-

> <SYNONYMS>


> <INCHI_KEY>
OJFZQSUOBVJAIP-UHFFFAOYSA-N

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

> <SMILES>
C1(OC)C2CCC(C)(C)OC=2C2C3OC4=CC(O)=CC=C4C=3C(=O)OC=2C=1

> <KEGG_ID>
-

> <HMDB_ID>
-

> <CHEBI_ID>
-

> <ABBREVIATION>
-

> <CAYMAN_ID>
-

> <SWISSLIPIDS_ID>
-

> <PUBCHEM_COMPOUND_ID>
5318570

> <LIPIDBANK_ID>
-

> <ALT_CATEGORIES>
-

> <ALT_MAIN_CLASSES>
-

> <ALT_SUB_CLASSES>
-

> <ALT_CLASS_LEVEL4S>
-

> <TAXONOMY>
33090; 46347

> <CITATION>
5812405

$$$$