Structure database (LMSD)

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LM IDLMPK12160018
Common NameGlycycoumarin
Systematic Name-
Synonyms-
Exact Mass
368.1260 (neutral)    Calculate m/z:
FormulaC21H20O6
CategoryPolyketides [PK]
Main ClassFlavonoids [PK12]
Sub ClassOther Flavonoids [PK1216]
PubChem CID5317756
METABOLOMICS IDFLIHALNI0002
HMDB IDHMDB0038225
InChIKeyNZYSZZDSYIBYLC-UHFFFAOYSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C21H20O6/c1-11(2)4-6-14-18(24)10-19-16(20(14)26-3)9-15(21(25)27-19)13-7
-5-12(22)8-17(13)23/h4-5,7-10,22-24H,6H2,1-3H3
SMILESC1(O)=CC2OC(=O)C(C3C(O)=CC(O)=CC=3)=CC=2C(OC)=C1C/C=C(\C)/C
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms27Rings3Aromatic Rings3Rotatable Bonds4
 van der Waals
Molecular Volume
331.06Topological Polar
Surface Area
100.13Hydrogen
Bond Donors
3Hydrogen
Bond Acceptors
6
 logP4.99Molar
Refractivity
102.71