Structure database (LMSD)

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LM IDLMPK12160017
Common NameGlycyrin
Systematic Name3-(2,4-Dihydroxyphenyl)-5,7-dimethoxy-6-prenylcoumarin
Synonyms-
Exact Mass
382.1416 (neutral)    Calculate m/z:
FormulaC22H22O6
CategoryPolyketides [PK]
Main ClassFlavonoids [PK12]
Sub ClassOther Flavonoids [PK1216]
PubChem CID480787
METABOLOMICS IDFLIHALNI0001
HMDB IDHMDB0033712
InChIKeyFWWGXZYUURXJLK-UHFFFAOYSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C22H22O6/c1-12(2)5-7-15-19(26-3)11-20-17(21(15)27-4)10-16(22(25)28-20)1
4-8-6-13(23)9-18(14)24/h5-6,8-11,23-24H,7H2,1-4H3
SMILESC1(OC)C(C/C=C(\C)/C)=C(OC)C2C=C(C3=CC=C(O)C=C3O)C(=O)OC=2C=1
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms28Rings3Aromatic Rings3Rotatable Bonds5
 van der Waals
Molecular Volume
348.36Topological Polar
Surface Area
89.13Hydrogen
Bond Donors
2Hydrogen
Bond Acceptors
6
 logP5.30Molar
Refractivity
107.60