Structure database (LMSD)

  MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM IDLMPK15040002
Common Name6-pentadecyl salicylic acid
Systematic Name2-hydroxy-6-pentadecylbenzoic acid
Synonyms6-PDSA
Exact Mass
348.2664 (neutral)    Calculate m/z:
FormulaC22H36O3
CategoryPolyketides [PK]
Main ClassPhenolic lipids [PK15]
Sub ClassAnacardic acids and derivatives [PK1504]
PubChem CID167551
KEGG IDC10759
HMDB IDHMDB0029683
CHEBI ID2696
CAYMAN ID13144
InChIKeyADFWQBGTDJIESE-UHFFFAOYSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
InChI=1S/C22H36O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-19-17-15-18-20(23)21(19)22(24)25/h15,17-18,23H,2-14,16H2,1H3,(H,24,25)
Click to highlight InChI
SMILES
C1C=C(CCCCCCCCCCCCCCC)C(C(O)=O)=C(O)C=1
Click to highlight SMILES
MS SpectraView MoNA MS spectra     
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms25Rings1Aromatic Rings1Rotatable Bonds15
 van der Waals
Molecular Volume
381.71Topological Polar
Surface Area
57.53Hydrogen
Bond Donors
2Hydrogen
Bond Acceptors
3
 logP6.72Molar
Refractivity
104.47