Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	522
Common Name:	cis-erucic acid
Systematic Name:	13Z-docosenoic acid
RefMet Name:	cis-Erucic acid
Synonyms:	cis-13-docosenoic acid; C22:1n-9 [PubChem Synonyms]
Exact Mass:	338.3185 (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:	C22H42O2
InChIKey:	DPUOLQHDNGRHBS-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=CCCCCCCCCCCCC(=O)O
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	5281116
LIPID MAPS ID:	LMFA01030089
CHEBI ID:	28792
HMDB ID:	HMDB0002068
KEGG ID:	C08316
Chemspider ID:	4444561
METLIN ID:	6470
NP-MRD ID(NMR):	NP0000021
Plant Metabolite Hub(Pmhub):	MS000002096

Calculated physicochemical properties (?):

Heavy Atoms:	24
Rings:	0
Aromatic Rings:	0
Rotatable Bonds:	19
van der Waals Molecular volume:	401.46 Å3 molecule-1
Toplogical Polar Sufrace Area:	37.30 Å2 molecule-1
Hydrogen Bond Donors:	1
Hydrogen Bond Acceptors:	2
logP:	7.67
Molar Refractivity:	105.56
Fraction sp3 Carbons:	0.86
sp3 Carbons:	19

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