RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet ID	RM0153574
RefMet name	Stearic acid
Alternative name	FA 18:0
Systematic name	octadecanoic acid
Synonyms	PubChem Synonyms
Sum Composition	FA 18:0	View other entries in RefMet with this sum composition
Exact mass	284.271530 (neutral)	Calculate m/z: (Choose adduct) [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.CH3]+ [M+Ag]+ [M+H+CH3OH]+ [M+H+CH3CN]+ [M+H+2CH3CN]+ [M+Na+CH3CN]+ [M.NaFormate+H]+ [M.NH4Formate+H]+ [M.TMSi]+ [M.tBuDMSi]+ [M+H-Hexose]+ [M+H-EtnP]+ [M+H-SerP]+ [M-H]- [M-H-H2O]- [M-CH3]- [M-2H]2- [M-3H]3- [M-4H]4- [M+Cl]- [M+OAc]- [M+Na-2H]- [M+K-2H]- [M.Formate]- [M.NaFormate-H]- [M.NH4Formate-H]- [M.F]- [M-H-Ser]- [M.HF2]- M(neutral)    View other RefMet entries with this exact (neutral) mass:   +/- 0.05 amu   +/- 0.1 amu   +/- 0.2 amu   +/- 0.5 amu
Formula	C18H36O2	View other entries in RefMet with this formula
Molecular descriptors
Molfile	39 (Download molfile/View MW Metabolite Database details)
InChI	InChI=1S/C18H36O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h2-17H2,1H3,(H,19,20)
InChIKey	QIQXTHQIDYTFRH-UHFFFAOYSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
SMILES	CCCCCCCCCCCCCCCCCC(=O)O Run Tanimoto similarity search (with similarity coefficient >=0.6)
Chemical/Biochemical Classification
Super Class	Fatty Acyls
Main Class	Fatty acids
Sub Class	Saturated FA
Distribution of Stearic acid in NMDR studies
Species	Plot Species distribution
Sample source	Plot Sample source(tissue) distribution
Platform	Platform (MS/NMR) used for detection
Chromatography	Chromatography methods used for detection
Studies	NMDR Studies reporting Stearic acid
External Links
Pubchem CID	5281
LIPID MAPS	LMFA01010018
ChEBI ID	28842
KEGG ID	C01530
HMDB ID	HMDB0000827
Chemspider ID	5091
MetaCyc ID	STEARIC_ACID
EPA CompTox	DTXCID301642
Spectral data for Stearic acid standards
BMRB ID(NMR)	View NMR spectra
NP-MRD ID(NMR)	View NMR spectra
MassBank(EU)	View MS spectra
Structural annotation level
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)

Table of KEGG reactions in human pathways involving Stearic acid

Rxn ID	KEGG Reaction	Enzyme
R08174	Stearoyl-CoA + H2O <=> CoA + Octadecanoic acid	stearoyl-CoA hydrolase

Table of KEGG human pathways containing Stearic acid

Pathway ID	Human Pathway	# of reactions
hsa01040	Biosynthesis of unsaturated fatty acids	1