Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	37307
Common Name:	L-Alloisoleucine
Systematic Name:	(2S,3R)-2-amino-3-methylpentanoic acid
RefMet Name:	Alloisoleucine
Synonyms:	[PubChem Synonyms]
Exact Mass:	131.0946 (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:	C6H13NO2
InChIKey:	AGPKZVBTJJNPAG-UHNVWZDZSA-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:	Isoleucine and derivatives [C0004330]
NP-MRD NMR spectra:	View NMR spectra
SMILES:	C[C@@H](CC)[C@@H](N)C(O)=O
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	99288
CHEBI ID:	43433
HMDB ID:	HMDB0000557
Chemspider ID:	89698
NP-MRD ID(NMR):	NP0000697
EPA CompTox DB:	DTXCID0026882

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