Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	67881
Common Name:	Thiarubrine A
Systematic Name:	3-hex-5-en-1,3-diynyl-6-prop-1-ynyl-dithiine
RefMet Name:	Thiarubrine A
Synonyms:	thiarubrin a; 3-(5-Hexene-1,3-diynyl)-6-(1-propynyl)-1,2-dithiin; 1,2-Dithiin, 3-(5-hexene-1,3-diynyl)-6-(1-propynyl)-; Thiarubrin(e) A [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:	XZHCLKKXXPKULI-UHFFFAOYSA-N
ClassyFire superclass:	Organoheterocyclic compounds
ClassyFire class:	Dithiins
ClassyFire subclass:	Dithiins
ClassyFire direct parent:	Aliphatic heteromonocyclic compounds
SMILES:	C=CC#CC#CC1=CC=C(C#CC)SS1
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	72386
LIPID MAPS ID:	LMFA12000371
CHEBI ID:	9538
KEGG ID:	C08461
Plant Metabolite Hub(Pmhub):	MS000019934

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.