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
ClassyFire superclass:	Organic acids
ClassyFire subclass:	Amino acids and peptides
ClassyFire direct parent:	Amino acids
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
NPClassifier classification: "NPClassifier: A Deep Neural Network-Based Structural Classification Tool for Natural Products", Kim HW, Wang M, Leber CA, Nothias LF, Reher R, Kang KB, van der Hooft JJJ, Dorrestein PC, Gerwick WH and Cottrell GW. J Nat Prod. 2021 Nov 26;84(11):2795-2807.DOI: 10.1021/acs.jnatprod.1c00399.