Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	53529
Common Name:	2,2':5',2''-terthiophene
Systematic Name:	2,2':5',2''-terthiophene
Synonyms:	2,2',5',2''-terthienyl; Terthiophene; alpha-Terthienyl; alpha-terthiophene [PubChem Synonyms]
Exact Mass:	247.9788 (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:	C12H8S3
InChIKey:	KXSFECAJUBPPFE-UHFFFAOYSA-N
ClassyFire superclass:	Organoheterocyclic compounds
ClassyFire class:	Bi- and oligothiophenes
ClassyFire subclass:	Bi- and oligothiophenes
ClassyFire direct parent:	Aromatic heteromonocyclic compounds
SMILES:	c1cc(c2ccc(c3cccs3)s2)sc1
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:	65067
CHEBI ID:	10335
HMDB ID:	HMDB0245378
EPA CompTox DB:	DTXCID0021206
Plant Metabolite Hub(Pmhub):	MS000021281

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.