Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	67741
Common Name:	TRIADIMENOL
Systematic Name:	1-(4-chlorophenoxy)-3,3-dimethyl-1-(1,2,4-triazol-1-yl)butan-2-ol
RefMet Name:	Triadimenol
Synonyms:	Baytan; Bayfidan; Baytoan; Spinnaker; Triafol [PubChem Synonyms]
Exact Mass:	295.1088 (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:	C14H18ClN3O2
InChIKey:	BAZVSMNPJJMILC-UHFFFAOYSA-N
ClassyFire superclass:	Benzenoids [C0002448]
ClassyFire class:	Phenol ethers [C0002341]
ClassyFire subclass:	Phenol ethers [C0002341]
ClassyFire direct parent:	Aromatic heteromonocyclic compounds
MoNA MS spectra:	View MS spectra
SMILES:	CC(C)(C)C(C(n1cncn1)Oc1ccc(cc1)Cl)O
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	41368
HMDB ID:	HMDB0259143
KEGG ID:	C11127
Plant Metabolite Hub(Pmhub):	MS000001551

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