Structure database (LMSD)

  MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM IDLMPK12100023
Common Namecis-and-trans-Inophyllolide
Systematic NameInophyllum E
Synonyms-
Exact Mass
402.1467 (neutral)    Calculate m/z:
FormulaC25H22O5
CategoryPolyketides [PK]
Main ClassFlavonoids [PK12]
Sub ClassNeoflavonoids [PK1210]
PubChem CID5254
METABOLOMICS IDFLNAA9NP0002
InChIKeyYRHQANFINIANSK-UHFFFAOYSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C25H22O5/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/h5-14H,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
364.11Topological Polar
Surface Area
69.88Hydrogen
Bond Donors
0Hydrogen
Bond Acceptors
5
 logP6.72Molar
Refractivity
116.38