Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	437
Common Name:	Oleic acid
Systematic Name:	9Z-octadecenoic acid
RefMet Name:	Oleic acid
Synonyms:	9-octadecylenic acid; cis-9-octadecenoic acid; cis-Oleic acid; cis-Oleate; Oleate; Elaic acid; Elaidoic acid; C18:1n-9 [PubChem Synonyms]
Exact Mass:	282.2559 (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-H+2K]+ [M+Na]+ [M+2Na]2+ [M-H+2Na]+ [M+Li]+ [M+2Li]2+ [M+NH4]+ [M-H]- [M-2H]2- [M-3H]3- [M-4H]4- [M+Cl]- [M+OAc]- [M+HCOO]- M(neutral)
Formula:	C18H34O2
InChIKey:	ZQPPMHVWECSIRJ-KTKRTIGZSA-N
LIPID MAPS Category:	Fatty Acyls [FA]
LIPID MAPS mainclass:	Fatty Acids and Conjugates [FA01]
LIPID MAPS subclass:	Unsaturated fatty acids [FA0103]
Massbank MS spectra:	View MS spectra
NP-MRD NMR spectra:	View NMR spectra
SMILES:	CCCCCCCC/C=CCCCCCCCC(=O)O
Studies:	Available studies (via RefMet name)

Select appropriate tab below to view additional details:

All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	445639
LIPID MAPS ID:	LMFA01030002
CHEBI ID:	16196
HMDB ID:	HMDB0000207
KEGG ID:	C00712
Chemspider ID:	393217
METLIN ID:	190
MetaCyc ID:	OLEATE-CPD
NP-MRD ID(NMR):	NP0000557
EPA CompTox DB:	DTXCID4028090
Plant Metabolite Hub(Pmhub):	MS000001919

Calculated physicochemical properties (?):

Heavy Atoms:	20
Rings:	0
Aromatic Rings:	0
Rotatable Bonds:	15
van der Waals Molecular volume:	332.26 Å3 molecule-1
Toplogical Polar Sufrace Area:	37.30 Å2 molecule-1
Hydrogen Bond Donors:	1
Hydrogen Bond Acceptors:	2
logP:	6.11
Molar Refractivity:	87.09
Fraction sp3 Carbons:	0.83
sp3 Carbons:	15

Human Pathway links:

REACTOME pathways containing this metabolite

References

LIPID MAPS classification: "Update of the LIPID MAPS comprehensive classification system for lipids", Fahy E, Subramaniam S, Murphy RC, Nishijima M, Raetz CR, Shimizu T, Spener F, van Meer G, Wakelam MJ, and Dennis EA, J. Lipid Res. (2009) 50: S9-S14. DOI: 10.1194/jlr.R800095-JLR200
ClassyFire classification: "ClassyFire: automated chemical classification with a comprehensive, computable taxonomy", Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS, J. Cheminformatics (2016) 8:61. DOI: 10.1186/s13321-016-0174-y