Structure database (LMSD)

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LM IDLMPK12090045
Common NameIsoglycyrol
Systematic Name-
Synonyms-
Exact Mass
366.1103 (neutral)    Calculate m/z:
FormulaC21H18O6
CategoryPolyketides [PK]
Main ClassFlavonoids [PK12]
Sub ClassCoumestan flavonoids [PK1209]
PubChem CID5318570
METABOLOMICS IDFLIECANP0001
InChIKeyOJFZQSUOBVJAIP-UHFFFAOYSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C21H18O6/c1-21(2)7-6-12-13(24-3)9-15-17(18(12)27-21)19-16(20(23)26-15)1
1-5-4-10(22)8-14(11)25-19/h4-5,8-9,22H,6-7H2,1-3H3
SMILESC1(OC)C2CCC(C)(C)OC=2C2C3OC4=CC(O)=CC=C4C=3C(=O)OC=2C=1
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms27Rings5Aromatic Rings3Rotatable Bonds1
 van der Waals
Molecular Volume
308.98Topological Polar
Surface Area
82.27Hydrogen
Bond Donors
1Hydrogen
Bond Acceptors
6
 logP5.57Molar
Refractivity
99.86