Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	100030
Common Name:	Bestatin
Systematic Name:	2-[(3-amino-2-hydroxy-4-phenylbutanoyl)amino]-4-methylpentanoic acid
RefMet Name:	Bestatin
Synonyms:	[PubChem Synonyms]
Exact Mass:	308.1736 (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:	C16H24N2O4
InChIKey:	VGGGPCQERPFHOB-UHFFFAOYSA-N
ClassyFire superclass:	Organic acids [C0000264]
ClassyFire class:	Peptidomimetics [C0001813]
ClassyFire subclass:	Hybrid peptides [C0002010]
MoNA MS spectra:	View MS spectra
SMILES:	CC(C)CC(C(=O)O)NC(=O)C(C(Cc1ccccc1)N)O
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	3238
HMDB ID:	HMDB0242556
Natural Products Atlas ID:	NPA019243
Plant Metabolite Hub(Pmhub):	MS000008071

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