Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	37930
Common Name:	Clotrimazole
Systematic Name:	1-[(2-chlorophenyl)diphenylmethyl]-1H-imidazole
RefMet Name:	Clotrimazole
Synonyms:	[PubChem Synonyms]
Exact Mass:	344.1080 (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:	C22H17ClN2
InChIKey:	VNFPBHJOKIVQEB-UHFFFAOYSA-N
ClassyFire superclass:	Benzenoids
ClassyFire class:	Triphenyl compounds
ClassyFire subclass:	Triphenyl compounds
ClassyFire direct parent:	Aromatic heteromonocyclic compounds
Massbank MS spectra:	View MS spectra
SMILES:	c1ccc(cc1)C(c1ccccc1)(c1ccccc1Cl)n1ccnc1
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	2812
CHEBI ID:	3764
HMDB ID:	HMDB0001922
KEGG ID:	C06922
Chemspider ID:	2710
METLIN ID:	1897
MetaCyc ID:	CPD-8926
EPA CompTox DB:	DTXCID009871
Plant Metabolite Hub(Pmhub):	MS000002378

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.