Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	201521
Common Name:	N-Lactoyl leucine
Systematic Name:	(2S)-2-[[(2S)-2-hydroxypropanoyl]amino]-4-methyl-pentanoic acid
RefMet Name:	N-Lactoyl leucine
Synonyms:	N-Lactoyl-Leucine [PubChem Synonyms]
Exact Mass:	203.1158 (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:	C9H17NO4
InChIKey:	BUMIGZVUJKNXCO-BQBZGAKWSA-N
SMILES:	CC(C)C[C@@H](C(=O)O)NC(=O)[C@H](C)O
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	57329455
CHEBI ID:	173162
HMDB ID:	HMDB0062176
Plant Metabolite Hub(Pmhub):	MS000157295

Calculated physicochemical properties:

No data available

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