Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	1880
Common Name:	DL-2-amino-octanoic acid
Systematic Name:	2-amino-octanoic acid
RefMet Name:	2-Aminocaprylic acid
Synonyms:	[PubChem Synonyms]
Exact Mass:	159.1259 (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:	C8H17NO2
InChIKey:	AKVBCGQVQXPRLD-UHFFFAOYSA-N
LIPID MAPS Category:	Fatty Acyls [FA]
LIPID MAPS mainclass:	Fatty Acids and Conjugates [FA01]
LIPID MAPS subclass:	Amino fatty acids [FA0110]
MoNA MS spectra:	View MS spectra
NP-MRD NMR spectra:	View NMR spectra
SMILES:	CCCCCCC(C(=O)O)N
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	69522
LIPID MAPS ID:	LMFA01100056
CHEBI ID:	133660
HMDB ID:	HMDB0000991
Chemspider ID:	62727
METLIN ID:	5923
BMRB ID:	bmse000827
MetaCyc ID:	CPD-3687
NP-MRD ID(NMR):	NP0000457
Plant Metabolite Hub(Pmhub):	MS000001322

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