Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	68674
Common Name:	Benzyl (2S,3S)-2-methyl-3-hydroxybutanoate
Systematic Name:	benzyl (2S,3S)-3-hydroxy-2-methyl-butanoate
RefMet Name:	Benzyl (2S,3S)-2-methyl-3-hydroxybutanoate
Synonyms:	AC1L998F; Benzyl (2S,3S)-2-methyl-3-hydroxybutanoate; benzyl (2S,3S)-3-hydroxy-2-methylbutanoate [PubChem Synonyms]
Exact Mass:	208.1099 (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:	C12H16O3
InChIKey:	VDARBCCMTDKLBW-UWVGGRQHSA-N
ClassyFire superclass:	Benzenoids [C0002448]
ClassyFire class:	Benzene and substituted derivatives [C0002279]
ClassyFire subclass:	Benzyloxycarbonyls [C0001097]
ClassyFire direct parent:	Benzyloxycarbonyls [C0001097]
SMILES:	C[C@@H]([C@H](C)O)C(=O)OCc1ccccc1
Studies:	Available studies (via RefMet name)

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PubChem CID:	440387
KEGG ID:	C04562

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