Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	50490
Common Name:	But-2-yne-1,4-diol
Systematic Name:	but-2-yne-1,4-diol
RefMet Name:	But-2-yne-1,4-diol
Synonyms:	1,4-dihydroxy-2-butyne; 1,4-dimethoxyacetylene; 2-butyne-1,4-diol; bis(hydroxymethyl)acetylene [PubChem Synonyms]
Exact Mass:	86.0368 (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:	C4H6O2
InChIKey:	DLDJFQGPPSQZKI-UHFFFAOYSA-N
ClassyFire superclass:	Organic oxygen compounds [C0004603]
ClassyFire class:	Organooxygen compounds [C0000323]
ClassyFire subclass:	Alcohols and polyols [C0000129]
ClassyFire direct parent:	Primary alcohols [C0000286]
MoNA MS spectra:	View MS spectra
SMILES:	C(#CCO)CO
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	8066
CHEBI ID:	16413
HMDB ID:	HMDB0245045
KEGG ID:	C02497
MetaCyc ID:	2-BUTYNE-14-DIOL
Plant Metabolite Hub(Pmhub):	MS000008466

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