Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	50826
Common Name:	5-(3-hydroxy-4-acetoxybut-1-ynyl)-2,2'-bithiophene
Systematic Name:	4-(2,2'-bithien-5-yl)-2-hydroxybut-3-yn-1-yl acetate
Synonyms:	1-acetoxy-4-[2,2']bithiophenyl-5-ylbut-3-yn-2-ol; 5-(3-hydroxy-4-acetoxybut-1-ynyl)-2,2'-bithiophene [PubChem Synonyms]
Exact Mass:	292.0228 (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:	C14H12O3S2
InChIKey:	PNRXZPUOVXRYEX-UHFFFAOYSA-N
ClassyFire superclass:	Organoheterocyclic compounds [C0000002]
ClassyFire class:	Bi- and oligothiophenes [C0002021]
ClassyFire subclass:	Bi- and oligothiophenes [C0002021]
ClassyFire direct parent:	Aromatic heteromonocyclic compounds
SMILES:	CC(=O)OCC(C#Cc1ccc(c2cccs2)s1)O
Studies:	Available studies(via PubChem CID)

Select appropriate tab below to view additional details:

All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	440451
CHEBI ID:	17229
MetaCyc ID:	5-3-HYDROXY-4-ACETOXYBUT-1-YNYL-22-B
Plant Metabolite Hub(Pmhub):	MS000018467

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