Structure database (LMSD)

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LM IDLMPK12090044
Common NameGlycyrol
Systematic Name1,9-Dihydroxy-3-methoxy-2-prenylcoumestan
SynonymsNeoglycyrol
Exact Mass
366.1103 (neutral)    Calculate m/z:
FormulaC21H18O6
CategoryPolyketides [PK]
Main ClassFlavonoids [PK12]
Sub ClassCoumestan flavonoids [PK1209]
PubChem CID5317757
METABOLOMICS IDFLIECANI0001
InChIKeyPVKQULHHWVQXLE-UHFFFAOYSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=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
SMILESC1(OC)C(C/C=C(\C)/C)=C(O)C2C3OC4=CC(O)=CC=C4C=3C(=O)OC=2C=1
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms27Rings4Aromatic Rings4Rotatable Bonds3
 van der Waals
Molecular Volume
307.80Topological Polar
Surface Area
93.04Hydrogen
Bond Donors
2Hydrogen
Bond Acceptors
6
 logP5.52Molar
Refractivity
102.89