Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	70146
Common Name:	BOHLMANN K4379
Systematic Name:	(2E,8E,10E)-trideca-2,8,10-trien-4,6-diyne
Synonyms:	NSC302309; Aethusin; AC1NQY2T; 2,8,10-Tridecatriene-4,6-diyne; NSC-302309 [PubChem Synonyms]
Exact Mass:	170.1096 (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:	C13H14
InChIKey:	OUUDSRYJNWAHPD-FIXGFOPZSA-N
ClassyFire superclass:	Hydrocarbons [C0002837]
ClassyFire class:	Unsaturated hydrocarbons [C0004475]
ClassyFire subclass:	Enynes [C0001566]
ClassyFire direct parent:	Enynes [C0001566]
SMILES:	C/C=C/C#CC#C/C=C/C=C/CC
Studies:	Available studies(via PubChem CID)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	5281130
KEGG ID:	C08395
Plant Metabolite Hub(Pmhub):	MS000019880

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