RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet ID	RM0150671
RefMet name	Cicutoxin
Systematic name	(8E,10E,12E,14R)-heptadeca-8,10,12-trien-4,6-diyne-1,14-diol
Synonyms	PubChem Synonyms
Exact mass	258.161980 (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+2K-H]+ [M+Na]+ [M+2Na]2+ [M+2Na-H]+ [M+Li]+ [M+2Li]2+ [M+NH4]+ [M.CH3]+ [M+Ag]+ [M+H+CH3OH]+ [M+H+CH3CN]+ [M+H+2CH3CN]+ [M+Na+CH3CN]+ [M.NaFormate+H]+ [M.NH4Formate+H]+ [M.TMSi]+ [M.tBuDMSi]+ [M+H-Hexose]+ [M+H-EtnP]+ [M+H-SerP]+ [M-H]- [M-H-H2O]- [M-CH3]- [M-2H]2- [M-3H]3- [M-4H]4- [M+Cl]- [M+OAc]- [M+Na-2H]- [M+K-2H]- [M.Formate]- [M.NaFormate-H]- [M.NH4Formate-H]- [M.F]- [M-H-Ser]- [M.HF2]- M(neutral)    View other RefMet entries with this exact (neutral) mass:   +/- 0.05 amu   +/- 0.1 amu   +/- 0.2 amu   +/- 0.5 amu
Formula	C17H22O2	View other entries in RefMet with this formula
Molecular descriptors
Molfile	71160 (Download molfile/View MW Metabolite Database details)
InChI	InChI=1S/C17H22O2/c1-2-14-17(19)15-12-10-8-6-4-3-5-7-9-11-13-16-18/h4,6,8,10,12,15,17-19H,2,11,13-14,16H2,1H3/b6-4+,10-8+,15-12+/t 17-/m1/s1
InChIKey	FQVNSJQTSOVRKZ-JNRDBWBESA-N	View other enantiomers/diastereomers of this metabolite in RefMet
SMILES	CCC[C@H](/C=C/C=C/C=C/C#CC#CCCCO)O Run Tanimoto similarity search (with similarity coefficient >=0.6)
Chemical/Biochemical Classification
Super Class	Fatty Acyls
Main Class	Fatty alcohols
Sub Class	Fatty alcohols
Distribution of Cicutoxin in NMDR studies
Species	Plot Species distribution
Sample source	Plot Sample source(tissue) distribution
Platform	Platform (MS/NMR) used for detection
Chromatography	Chromatography methods used for detection
Studies	NMDR Studies reporting Cicutoxin
External Links
Pubchem CID	25265910
LIPID MAPS	LMFA05000647
ChEBI ID	3695
KEGG ID	C08402
Structural annotation level
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)