Structure database (LMSD)

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LM IDLMPK12160045
Common NameLicocoumarone
Systematic Name-
Synonyms-
Exact Mass
340.1311 (neutral)    Calculate m/z:
FormulaC20H20O5
CategoryPolyketides [PK]
Main ClassFlavonoids [PK12]
Sub ClassOther Flavonoids [PK1216]
PubChem CID503731
METABOLOMICS IDFLII1LNI0001
HMDB IDHMDB0038755
InChIKeyCNPMAFLUEHEXRE-UHFFFAOYSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C20H20O5/c1-11(2)4-6-14-17(23)10-19-15(20(14)24-3)9-18(25-19)13-7-5-12(
21)8-16(13)22/h4-5,7-10,21-23H,6H2,1-3H3
SMILESC1(O)=CC=C(C2OC3C=C(O)C(C/C=C(\C)/C)=C(OC)C=3C=2)C(O)=C1
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms25Rings3Aromatic Rings3Rotatable Bonds4
 van der Waals
Molecular Volume
307.61Topological Polar
Surface Area
83.06Hydrogen
Bond Donors
3Hydrogen
Bond Acceptors
5
 logP4.73Molar
Refractivity
96.33