Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	71160
Common Name:	CICUTOXIN
Systematic Name:	(8E,10E,12E,14R)-heptadeca-8,10,12-trien-4,6-diyne-1,14-diol
RefMet Name:	Cicutoxin
Synonyms:	CHEMBL140367; CHEBI:332141; C08402 [PubChem Synonyms]
Exact Mass:	258.1620 (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:	C17H22O2
InChIKey:	FQVNSJQTSOVRKZ-JNRDBWBESA-N
LIPID MAPS Category:	Fatty Acyls [FA]
LIPID MAPS mainclass:	Fatty alcohols [FA05]
SMILES:	CCC[C@H](/C=C/C=C/C=C/C#CC#CCCCO)O
Studies:	Available studies (via RefMet name)

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External database links:

PubChem CID:	25265910
LIPID MAPS ID:	LMFA05000647
CHEBI ID:	3695
KEGG ID:	C08402
Plant Metabolite Hub(Pmhub):	MS000019886

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