Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	1717
Common Name:	3S-bromobutanoic acid
Systematic Name:	3S-bromobutanoic acid
Synonyms:	Butanoic acid, 3-bromo-, (S)-; (S)-(+)-3-Bromobutanoic acid; (S)-(+)-3-Bromobutyric acid [PubChem Synonyms]
Exact Mass:	165.9629 (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:	C4H7BrO2
InChIKey:	HAIUIAZIUDPZIE-VKHMYHEASA-N
LIPID MAPS Category:	Fatty Acyls [FA]
LIPID MAPS mainclass:	Fatty Acids and Conjugates [FA01]
LIPID MAPS subclass:	Halogenated fatty acids [FA0109]
SMILES:	C[C@@H](CC(=O)O)Br
Studies:	Available studies(via PubChem CID)

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PubChem CID:	637089
LIPID MAPS ID:	LMFA01090028

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