Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	70512
Common Name:	2-Bmt
Systematic Name:	(E,2S,3R,4R)-2-amino-3-hydroxy-4-methyl-oct-6-enoic acid
RefMet Name:	2-Butenyl-4-methylthreonine
Synonyms:	AC1NQZF0; C12029; 2-Butenyl-4-methyl-L-threonine; (E)-2-Butenyl-4-methyl-threonine; 2-Amino-3-hydroxy-4-methyl-6-octenoic acid [PubChem Synonyms]
Exact Mass:	187.1208 (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:	C9H17NO3
InChIKey:	RPALEGQGCGCFCX-FIWMUJSFSA-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:	Alpha amino acids [C0002404]
SMILES:	C/C=C/C[C@@H](C)[C@H]([C@@H](C(=O)O)N)O
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	5282047
CHEBI ID:	29458
KEGG ID:	C12029
Plant Metabolite Hub(Pmhub):	MS000022785

Calculated physicochemical properties (?):

Heavy Atoms:	13
Rings:	0
Aromatic Rings:	0
Rotatable Bonds:	5
van der Waals Molecular volume:	196.35 Å3 molecule-1
Toplogical Polar Sufrace Area:	83.55 Å2 molecule-1
Hydrogen Bond Donors:	3
Hydrogen Bond Acceptors:	3
logP:	0.93
Molar Refractivity:	51.24
Fraction sp3 Carbons:	0.67
sp3 Carbons:	6

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