Structure database (LMSD)

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LM IDLMPK12160027
Common NameGlabrescin
Systematic Name-
Synonyms-
Exact Mass
408.1209 (neutral)    Calculate m/z:
FormulaC23H20O7
CategoryPolyketides [PK]
Main ClassFlavonoids [PK12]
Sub ClassOther Flavonoids [PK1216]
PubChem CID44260105
METABOLOMICS IDFLIHBCNF0001
InChIKeyDEYPZCRLBDIJTO-UHFFFAOYSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C23H20O7/c1-11(2)15-8-13-16(29-15)9-18-20(21(13)25-3)22(26-4)19(23(24)3
0-18)12-5-6-14-17(7-12)28-10-27-14/h5-7,9,15H,1,8,10H2,2-4H3
SMILESC12OC(C(C)=C)CC1=C(OC)C1C(OC)=C(C3=CC=C4OCOC4=C3)C(=O)OC=1C=2
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms30Rings5Aromatic Rings3Rotatable Bonds4
 van der Waals
Molecular Volume
349.73Topological Polar
Surface Area
82.57Hydrogen
Bond Donors
0Hydrogen
Bond Acceptors
7
 logP5.27Molar
Refractivity
110.70