Structure database (LMSD)

Return to Databases Overview

MDLMOL SDF CSV TSV MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM ID	LMFA01010008
Common Name	Caprylic acid (W)
Systematic Name	octanoic acid
Synonyms	Octylic acid; C8:0
Exact Mass	144.1150 (neutral)    Calculate m/z: (Select m/z)[M+H]+ [M+H-H2O]+ [M.]+ [M+2H]2+ [M+3H]3+ [M+4H]4+ [M+K]+ [M+2K]2+ [M+2K-H]+ [M+Na]+ [M+2Na]2+ [M+2Na-H]+ [M+Li]+ [M+2Li]2+ [M+NH4]+ [M-H]- [M-2H]2- [M-3H]3- [M-4H]4- [M+Cl]- [M+OAc]- M(neutral)
Formula	C8H16O2
Category	Fatty Acyls [FA]
Main Class	Fatty Acids and Conjugates [FA01]
Sub Class	Straight chain fatty acids [FA0101]
Abbrev	FA 8:0
LIPIDBANK ID	DFA0008
PubChem CID	379
KEGG ID	C06423
HMDB ID	HMDB0000482
CHEBI ID	28837
PlantFA ID	10017
SWISSLIPIDS ID	SLM:000000853
CAYMAN ID	33674
InChIKey	WWZKQHOCKIZLMA-UHFFFAOYSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI	InChI=1S/C8H16O2/c1-2-3-4-5-6-7-8(9)10/h2-7H2,1H3,(H,9,10) Click to highlight InChI
SMILES	CCCCCCCC(=O)O Click to highlight SMILES
MS Spectra	View MoNA MS spectra
Status	Active
Calculated physicochemical properties (?):
Heavy Atoms 10 Rings 0 Aromatic Rings 0 Rotatable Bonds 6   van der Waals Molecular Volume 161.90 Topological Polar Surface Area 37.30 Hydrogen Bond Donors 1 Hydrogen Bond Acceptors 2   logP 2.43 Molar Refractivity 41.01