Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	210987
Common Name:	Triticonazole
Systematic Name:	(5E)-5-[(4-chlorophenyl)methylene]-2,2-dimethyl-1-(1,2,4-triazol-1-ylmethyl)cyclopentanol
Synonyms:	[PubChem Synonyms]
Exact Mass:	317.1295 (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:	C17H20ClN3O
InChIKey:	PPDBOQMNKNNODG-NTEUORMPSA-N
ClassyFire superclass:	Benzenoids
ClassyFire class:	Benzene and substituted derivatives
ClassyFire subclass:	Halobenzenes
ClassyFire direct parent:	Chlorobenzenes
Massbank MS spectra:	View MS spectra
SMILES:	CC1(C)CC/C(=C\c2ccc(cc2)Cl)/C1(Cn1cncn1)O
Studies:	Available studies(via PubChem CID)

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External database links:

PubChem CID:	6537961
CHEBI ID:	84005
HMDB ID:	HMDB0259283
Chemspider ID:	5020874

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.