Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	453
Common Name:	trans-alpha-octenoic acid
Systematic Name:	2E-octenoic acid
Synonyms:	trans-2-octenoic acid; C8:1n-6 [PubChem Synonyms]
Exact Mass:	142.0994 (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:	C8H14O2
InChIKey:	CWMPPVPFLSZGCY-VOTSOKGWSA-N
LIPID MAPS Category:	Fatty Acyls [FA]
LIPID MAPS mainclass:	Fatty Acids and Conjugates [FA01]
LIPID MAPS subclass:	Unsaturated fatty acids [FA0103]
MoNA MS spectra:	View MS spectra
NP-MRD NMR spectra:	View NMR spectra
SMILES:	CCCCC/C=C/C(=O)O
Studies:	-

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	5282714
LIPID MAPS ID:	LMFA01030018
CHEBI ID:	86544
HMDB ID:	HMDB0001568
Chemspider ID:	4445841
METLIN ID:	6328
BMRB ID:	bmse000616
NP-MRD ID(NMR):	NP0000173

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