Structure database (LMSD)

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LM IDLMPK12160021
Common NameLicopyranocoumarin
Systematic Name-
Synonyms-
Exact Mass
384.1209 (neutral)    Calculate m/z:
FormulaC21H20O7
CategoryPolyketides [PK]
Main ClassFlavonoids [PK12]
Sub ClassOther Flavonoids [PK1216]
PubChem CID122851
METABOLOMICS IDFLIHALNP0002
HMDB IDHMDB0038874
InChIKeyMOBCUWLJOZHPQL-UHFFFAOYSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C21H20O7/c1-21(10-22)6-5-13-18(28-21)9-17-15(19(13)26-2)8-14(20(25)27-1
7)12-4-3-11(23)7-16(12)24/h3-4,7-9,22-24H,5-6,10H2,1-2H3
SMILESC12OC(C)(CO)CCC1=C(OC)C1C=C(C3C(O)=CC(O)=CC=3)C(=O)OC=1C=2
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms28Rings4Aromatic Rings3Rotatable Bonds3
 van der Waals
Molecular Volume
330.13Topological Polar
Surface Area
111.43Hydrogen
Bond Donors
3Hydrogen
Bond Acceptors
7
 logP4.43Molar
Refractivity
103.35