Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	67441
Common Name:	Croconazole
Systematic Name:	1-[1-[2-[(3-chlorophenyl)methoxy]phenyl]vinyl]imidazole
RefMet Name:	Croconazole
Synonyms:	Cloconazole; Croconazol; Croconazolum; 1-(1-(o-((m-Chlorobenzyl)oxy)phenyl)vinyl)imidazole [PubChem Synonyms]
Exact Mass:	310.0873 (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:	C18H15ClN2O
InChIKey:	WHPAGCJNPTUGGD-UHFFFAOYSA-N
ClassyFire superclass:	Benzenoids
ClassyFire class:	Phenol ethers
ClassyFire subclass:	Phenol ethers
ClassyFire direct parent:	Aromatic heteromonocyclic compounds
SMILES:	C=C(c1ccccc1OCc1cccc(c1)Cl)n1ccnc1
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	2880
CHEBI ID:	3920
KEGG ID:	C11096
EPA CompTox DB:	DTXCID4032243
Plant Metabolite Hub(Pmhub):	MS000022116

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.