Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	56224
Common Name:	Propargite
Systematic Name:	2-(4-tert-butylphenoxy)cyclohexyl prop-2-yn-1-yl sulfite
RefMet Name:	Propargite
Synonyms:	2-(4-tert-butylphenoxy)cyclohexyl prop-2-ynyl sulfite; 2-(4-tert-butylphenoxy)cyclohexyl prop-2-ynyl sulphite; 2-(p-t-butylphenoxy)cyclohexyl propargyl sulfite; 2-(p-tert-butylphenoxy)cyclohexyl 2-propynyl sulfite; 2-(p-tert-butylphenoxy)cyclohexyl propargyl sulfite; BPPS; Propargite [PubChem Synonyms]
Exact Mass:	350.1552 (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:	C19H26O4S
InChIKey:	ZYHMJXZULPZUED-UHFFFAOYSA-N
ClassyFire superclass:	Benzenoids
ClassyFire class:	Benzene and substituted derivatives
ClassyFire subclass:	Phenylpropanes
ClassyFire direct parent:	Phenylpropanes
SMILES:	C#CCOS(=O)OC1CCCCC1Oc1ccc(cc1)C(C)(C)C
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	4936
CHEBI ID:	39300
HMDB ID:	HMDB0256819
EPA CompTox DB:	DTXCID304276
Plant Metabolite Hub(Pmhub):	MS000026636

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.