Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	44023
Common Name:	5-Ethynyl-5'-(1-propynyl)-2,2'-bithiophene
Systematic Name:	2-(5-ethynylthiophen-2-yl)-5-(prop-1-yn-1-yl)thiophene
RefMet Name:	5-Ethynyl-5'-(1-propynyl)-2,2'-bithiophene
Synonyms:	[PubChem Synonyms]
Exact Mass:	228.0067 (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:	C13H8S2
InChIKey:	DZJGBWIIRBMCFS-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#Cc1ccc(c2ccc(C#C)s2)s1
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	176914
HMDB ID:	HMDB0029735
Chemspider ID:	154080
Plant Metabolite Hub(Pmhub):	MS000073598

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