Structure database (LMSD)

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LM IDLMPK12160024
Common NameLonchocarpenin
Systematic Name-
Synonyms-
Exact Mass
448.1886 (neutral)    Calculate m/z:
FormulaC27H28O6
CategoryPolyketides [PK]
Main ClassFlavonoids [PK12]
Sub ClassOther Flavonoids [PK1216]
PubChem CID54699185
METABOLOMICS IDFLIHBBNI0001
InChIKeyCCYKXDPVYWRNMH-UHFFFAOYSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C27H28O6/c1-15(2)7-12-18-23-19(13-14-27(3,4)33-23)24(31-6)21-22(28)20(2
6(29)32-25(18)21)16-8-10-17(30-5)11-9-16/h7-11,13-14,28H,12H2,1-6H3
SMILESC12OC(C)(C)C=CC=1C(OC)=C1C(O)=C(C3C=CC(OC)=CC=3)C(=O)OC1=C2C/C=C(\C)/C
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms33Rings4Aromatic Rings2Rotatable Bonds5
 van der Waals
Molecular Volume
430.76Topological Polar
Surface Area
78.36Hydrogen
Bond Donors
1Hydrogen
Bond Acceptors
6
 logP6.03Molar
Refractivity
128.45