Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	46556
Common Name:	4-[2,2'-Bithiophen-5-yl]-3-butyn-1-ol
Systematic Name:	4-[5-(thiophen-2-yl)thiophen-2-yl]but-3-yn-1-ol
Synonyms:	[PubChem Synonyms]
Exact Mass:	234.0173 (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:	C12H10OS2
InChIKey:	ASKPCVROMAYWEF-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:	C(#Cc1ccc(c2cccs2)s1)CCO
Studies:	Available studies(via PubChem CID)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	440357
LIPID MAPS ID:	LMFA12000354
CHEBI ID:	16887
HMDB ID:	HMDB0034453
KEGG ID:	C04486
Chemspider ID:	389320
MetaCyc ID:	5-4-HYDROXYBUT-1-YNYL-22-BITHIOPHENE
Plant Metabolite Hub(Pmhub):	MS000018365

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