Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	50659
Common Name:	(S,S)-butane-2,3-diol
Systematic Name:	(2S,3S)-butane-2,3-diol
RefMet Name:	(S,S)-Butane-2,3-diol
Synonyms:	(S,S)-(+)-2,3-butanediol; (S,S)-butane-2,3-diol [PubChem Synonyms]
Exact Mass:	90.0681 (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:	C4H10O2
InChIKey:	OWBTYPJTUOEWEK-IMJSIDKUSA-N
ClassyFire superclass:	Organic oxygen compounds [C0004603]
ClassyFire class:	Organooxygen compounds [C0000323]
ClassyFire subclass:	Alcohols and polyols [C0000129]
ClassyFire direct parent:	1,2-diols [C0002467]
SMILES:	C[C@@H]([C@H](C)O)O
Studies:	Available studies (via RefMet name)

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PubChem CID:	439888
CHEBI ID:	16812
MetaCyc ID:	CPD-346

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