RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet ID	RM0113815
RefMet name	Ethchlorvynol
Systematic name	1-chloro-3-ethylpent-1-en-4-yn-3-ol
Synonyms	PubChem Synonyms
Exact mass	144.034193 (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	C7H9ClO	View other entries in RefMet with this formula
Molecular descriptors
Molfile	144935 (Download molfile/View MW Metabolite Database details)
InChI	InChI=1S/C7H9ClO/c1-3-7(9,4-2)5-6-8/h1,5-6,9H,4H2,2H3
InChIKey	ZEHYJZXQEQOSON-AATRIKPKSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
SMILES	C#CC(CC)(/C=C/Cl)O Run Tanimoto similarity search (with similarity coefficient >=0.6)
Chemical/Biochemical Classification
Super Class	Organic oxygen compounds
Main Class	Organooxygen compounds
Sub Class	Carbonyl compounds
Distribution of Ethchlorvynol 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 Ethchlorvynol
External Links
Pubchem CID	5281077
ChEBI ID	4882
KEGG ID	C07833
HMDB ID	HMDB0014335
Drugbank DB	DB00189
Structural annotation level
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)