Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	52880
Common Name:	5-(3-buten-1-ynyl)-2,2'-bithiophene
Systematic Name:	5-but-3-en-1-yn-1-yl-2,2'-bithiophene
Synonyms:	5-(3-Buten-1-ynyl)-2,2'-bithienyl; 5-(3-Buten-1-ynyl)-2,2'-bithiophene [PubChem Synonyms]
Exact Mass:	216.0067 (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:	C12H8S2
InChIKey:	GWAIEOFEEWQORO-UHFFFAOYSA-N
ClassyFire superclass:	Organoheterocyclic compounds
ClassyFire class:	Bi- and oligothiophenes
ClassyFire subclass:	Bi- and oligothiophenes
ClassyFire direct parent:	Aromatic heteromonocyclic compounds
SMILES:	C=CC#Cc1ccc(c2cccs2)s1
Studies:	Available studies(via PubChem CID)

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External database links:

PubChem CID:	70813
LIPID MAPS ID:	LMFA12000351
CHEBI ID:	2015
KEGG ID:	C08397
Plant Metabolite Hub(Pmhub):	MS000019882

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
NPClassifier classification: "NPClassifier: A Deep Neural Network-Based Structural Classification Tool for Natural Products", Kim HW, Wang M, Leber CA, Nothias LF, Reher R, Kang KB, van der Hooft JJJ, Dorrestein PC, Gerwick WH and Cottrell GW. J Nat Prod. 2021 Nov 26;84(11):2795-2807.DOI: 10.1021/acs.jnatprod.1c00399.