Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	144935
Common Name:	Ethchlorvynol
Systematic Name:	(1E)-1-chloro-3-ethylpent-1-en-4-yn-3-ol
RefMet Name:	Ethchlorvynol
Synonyms:	1-chloro-3-ethyl-1-penten-4-yn-3-ol; 1-Chloro-3-ethyl-pent-1-en-4-yn-3-ol; 3-(beta-chlorovinyl)-1-pentyn-3-ol; 3-(?-chlorovinyl)-1-pentyn-3-ol; etclorvinol; Ethchlorvynol; ethyl ?-chlorovinyl ethynyl carbinol; ?-chlorovinyl ethyl ethynyl carbinol [PubChem Synonyms]
Exact Mass:	144.0342 (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:	C7H9ClO
InChIKey:	ZEHYJZXQEQOSON-AATRIKPKSA-N
ClassyFire superclass:	Organic oxygen compounds
ClassyFire class:	Organooxygen compounds
ClassyFire subclass:	Carbonyl compounds
ClassyFire direct parent:	Alpha,beta-unsaturated carbonyl compounds
SMILES:	C#CC(CC)(/C=C/Cl)O
Studies:	Available studies (via RefMet name)

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External database links:

PubChem CID:	5281077
CHEBI ID:	4882
HMDB ID:	HMDB0014335
KEGG ID:	C07833
Drugbank ID:	DB00189
Plant Metabolite Hub(Pmhub):	MS000019678

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.