Structure database (LMSD)

  MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM IDLMPK15030014
Common Name5-nonacosylresorcinol
Systematic Name5-nonacosylbenzene-1,3-diol
Synonyms-
Exact Mass
516.4906 (neutral)    Calculate m/z:
FormulaC35H64O2
CategoryPolyketides [PK]
Main ClassPhenolic lipids [PK15]
Sub ClassAlkyl resorcinols and derivatives [PK1503]
PubChem CID86080394
InChIKeyOXFCQJVRLYHTFG-UHFFFAOYSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI1S/C35H64O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-2
6-27-28-29-33-30-34(36)32-35(37)31-33/h30-32,36-37H,2-29H2,1H3
SMILESC1(O)C=C(CCCCCCCCCCCCCCCCCCCCCCCCCCCCC)C=C(O)C=1
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms37Rings1Aromatic Rings1Rotatable Bonds28
 van der Waals
Molecular Volume
600.46Topological Polar
Surface Area
40.46Hydrogen
Bond Donors
2Hydrogen
Bond Acceptors
2
 logP12.19Molar
Refractivity
163.81