Structure database (LMSD)

  MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM IDLMPK12100024
Common NameInophyllolide chromanol
Systematic Name-
Synonyms-
Exact Mass
404.1624 (neutral)    Calculate m/z:
FormulaC25H24O5
CategoryPolyketides [PK]
Main ClassFlavonoids [PK12]
Sub ClassNeoflavonoids [PK1210]
PubChem CID15223670
METABOLOMICS IDFLNAA9NP0003
InChIKeyBXENDTPSKAICGV-UHFFFAOYSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C25H24O5/c1-13-14(2)28-22-16-10-11-25(3,4)30-23(16)19-17(15-8-6-5-7-9-1
5)12-18(26)29-24(19)20(22)21(13)27/h5-14,21,27H,1-4H3
SMILESC12OC(C)C(C)C(O)C=1C1OC(=O)C=C(C3C=CC=CC=3)C=1C1OC(C)(C)C=CC2=1
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms30Rings5Aromatic Rings3Rotatable Bonds1
 van der Waals
Molecular Volume
366.75Topological Polar
Surface Area
73.04Hydrogen
Bond Donors
1Hydrogen
Bond Acceptors
5
 logP6.57Molar
Refractivity
117.01