Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	146869
Common Name:	7-Keto-8-Aminopelargonic Acid
Systematic Name:	(8S)-8-amino-7-oxononanoic acid
RefMet Name:	8-Amino-7-oxononanoic acid
Synonyms:	8-amino-7-oxononanoate [PubChem Synonyms]
Exact Mass:	187.1208 (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:	C9H17NO3
InChIKey:	GUAHPAJOXVYFON-ZETCQYMHSA-N
ClassyFire superclass:	Lipids and lipid-like molecules [C0000012]
ClassyFire class:	Fatty Acyls [C0003909]
ClassyFire subclass:	Fatty acids and conjugates [C0000262]
ClassyFire direct parent:	Medium-chain fatty acids [C0003086]
SMILES:	C[C@@H](C(=O)CCCCCC(=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:	448124
LIPID MAPS ID:	LMFA01100065
CHEBI ID:	149468
HMDB ID:	HMDB0240687
KEGG ID:	C01092
Drugbank ID:	DB02274
Plant Metabolite Hub(Pmhub):	MS000017088

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