Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	506
Common Name:	9-elaidic acid
Systematic Name:	9E-octadecenoic acid
RefMet Name:	Elaidic acid
Synonyms:	trans-9-octadecenoic 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-MDZDMXLPSA-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=C/CCCCCCCC(=O)O
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

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

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