Structure database (LMSD)

  MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM IDLMPK15030037
Common Name5-((8Z,11Z)-henicosa-8,11-dien-1-yl)resorcinol
Systematic Name5-((8Z,11Z)-henicosa-8,11-dien-1-yl)benzene-1,3-diol
Synonyms-
Exact Mass
400.3341 (neutral)    Calculate m/z:
FormulaC27H44O2
CategoryPolyketides [PK]
Main ClassPhenolic lipids [PK15]
Sub ClassAlkyl resorcinols and derivatives [PK1503]
PubChem CID126457714
InChIKeyXMXMFSCJKOEEJO-XVTLYKPTSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI1S/C27H44O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-25-22-26(28)2
4-27(29)23-25/h10-11,13-14,22-24,28-29H,2-9,12,15-21H2,1H3/b11-10-,14-13-
SMILESC1(O)C=C(CCCCCCC/C=C\C/C=C\CCCCCCCCC)C=C(O)C=1
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms29Rings1Aromatic Rings1Rotatable Bonds18
 van der Waals
Molecular Volume
456.78Topological Polar
Surface Area
40.46Hydrogen
Bond Donors
2Hydrogen
Bond Acceptors
2
 logP8.62Molar
Refractivity
126.68