Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	153743
Common Name:	Secnidazole
Systematic Name:	1-(2-methyl-5-nitro-1H-imidazol-1-yl)propan-2-ol
Synonyms:	1-(2­ hydroxypropyl)-2-methyl-5-nitroimidazole; 1-(2-methyl-5-nitro-1H-imidazol-1-yl) propan-2­ ol; Secnidazole [PubChem Synonyms]
Exact Mass:	185.0800 (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:	C7H11N3O3
InChIKey:	KPQZUUQMTUIKBP-UHFFFAOYSA-N
ClassyFire superclass:	Organoheterocyclic compounds
ClassyFire class:	Azoles
ClassyFire subclass:	Imidazoles
ClassyFire direct parent:	Substituted imidazoles
SMILES:	CC(Cn1c(C)ncc1N(=O)=O)O
Studies:	Available studies(via PubChem CID)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	71815
CHEBI ID:	140628
HMDB ID:	HMDB0258202
Drugbank ID:	DB12834
CHEMBL ID:	CHEMBL498847
Plant Metabolite Hub(Pmhub):	MS000008393

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.