Structure database (LMSD)

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LM IDLMPK12160020
Common NameIsoglycycoumarin
Systematic Name-
Synonyms-
Exact Mass
368.1260 (neutral)    Calculate m/z:
FormulaC21H20O6
CategoryPolyketides [PK]
Main ClassFlavonoids [PK12]
Sub ClassOther Flavonoids [PK1216]
PubChem CID14187587
METABOLOMICS IDFLIHALNP0001
HMDB IDHMDB0038873
InChIKeyPHHAXWBLJNBVNS-UHFFFAOYSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C21H20O6/c1-21(2)7-6-13-18(27-21)10-17-15(19(13)25-3)9-14(20(24)26-17)1
2-5-4-11(22)8-16(12)23/h4-5,8-10,22-23H,6-7H2,1-3H3
SMILESC12OC(C)(C)CCC1=C(OC)C1C=C(C3C(O)=CC(O)=CC=3)C(=O)OC=1C=2
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms27Rings4Aromatic Rings3Rotatable Bonds2
 van der Waals
Molecular Volume
321.34Topological Polar
Surface Area
91.20Hydrogen
Bond Donors
2Hydrogen
Bond Acceptors
6
 logP5.17Molar
Refractivity
101.45