Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	1128
Common Name:	2E-Lauroleic acid
Systematic Name:	2E-Dodecenoic acid
Synonyms:	C12:1n-10 [PubChem Synonyms]
Exact Mass:	198.1620 (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:	C12H22O2
InChIKey:	PAWGRNGPMLVJQH-ZHACJKMWSA-N
LIPID MAPS Category:	Fatty Acyls [FA]
LIPID MAPS mainclass:	Fatty Acids and Conjugates [FA01]
LIPID MAPS subclass:	Unsaturated fatty acids [FA0103]
SMILES:	CCCCCCCCC/C=C/C(=O)O
Studies:	Available studies(via PubChem CID)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	5282729
LIPID MAPS ID:	LMFA01030788
CHEBI ID:	37162
HMDB ID:	HMDB0010729
Chemspider ID:	4445856
Plant Metabolite Hub(Pmhub):	MS000028496

Calculated physicochemical properties (?):

Heavy Atoms:	14
Rings:	0
Aromatic Rings:	0
Rotatable Bonds:	9
van der Waals Molecular volume:	228.46 Å3 molecule-1
Toplogical Polar Sufrace Area:	37.30 Å2 molecule-1
Hydrogen Bond Donors:	1
Hydrogen Bond Acceptors:	2
logP:	3.77
Molar Refractivity:	59.39
Fraction sp3 Carbons:	0.75
sp3 Carbons:	9

Human Pathway links:

HMDB and KEGG 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