Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	1860
Common Name:	Aminocaproic acid
Systematic Name:	6-amino-hexanoic acid
RefMet Name:	6-Aminocaproic acid
Synonyms:	6-Aminohexanoic acid [PubChem Synonyms]
Exact Mass:	131.0946 (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:	C6H13NO2
InChIKey:	SLXKOJJOQWFEFD-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
SMILES:	C(CCC(=O)O)CCN
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	564
LIPID MAPS ID:	LMFA01100035
CHEBI ID:	16586
HMDB ID:	HMDB0001901
KEGG ID:	C02378
Chemspider ID:	548
BMRB ID:	bmse000394
MetaCyc ID:	CPD-884
Plant Metabolite Hub(Pmhub):	MS000000239

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