Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	199680
Common Name:	N2,N5-Diacetylornithine
Systematic Name:	(2S)-2,5-diacetamidopentanoic acid
RefMet Name:	N2,N5-Diacetylornithine
Synonyms:	Bisorcic [PubChem Synonyms]
Exact Mass:	216.1110 (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:	C9H16N2O4
InChIKey:	XUYANFPPYJSBPU-QMMMGPOBSA-N
ClassyFire superclass:	Organic acids and derivatives
ClassyFire class:	Carboxylic acids and derivatives
ClassyFire subclass:	Amino acids, peptides, and analogues
ClassyFire direct parent:	N-acyl-L-alpha-amino acids
SMILES:	CC(=O)NCCC[C@@H](C(=O)O)NC(=O)C
Studies:	Available studies (via RefMet name)

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PubChem CID:	65977
CHEBI ID:	133217
HMDB ID:	HMDB0240345
Chemspider ID:	59375

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