Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	69788
Common Name:	2-Amino-9,10-epoxy-8-oxodecanoic acid
Systematic Name:	(2S)-2-amino-8-(oxiran-2-yl)-8-oxo-octanoic acid
RefMet Name:	2-Amino-9,10-epoxy-8-oxodecanoic acid
Synonyms:	AC1L9EVT; C12027; (2S)-2-amino-8-(oxiran-2-yl)-8-oxooctanoic acid [PubChem Synonyms]
Exact Mass:	215.1158 (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:	C10H17NO4
InChIKey:	PFDHVDFPTKSEKN-JAVCKPHESA-N
ClassyFire superclass:	Organic acids and derivatives [C0000264]
ClassyFire class:	Carboxylic acids and derivatives [C0000265]
ClassyFire subclass:	Amino acids, peptides, and analogues [C0000013]
ClassyFire direct parent:	Alpha amino acids [C0002404]
SMILES:	C(CC[C@@H](C(=O)O)N)CCC(=O)C1CO1
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	443587
KEGG ID:	C12027
Plant Metabolite Hub(Pmhub):	MS000022784

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