Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	66005
Common Name:	MTIC
Systematic Name:	5-(3-methyltriaz-1-en-1-yl)-1H-imidazole-4-carboxamide
RefMet Name:	MTIC
Synonyms:	5-(3-methyl-1-triazeno)imidazole-4-carboxamide; 5-(3-monomethyl-1-triazeno)imidazole-4-carboxamide; 5-monomethyltriazenoimidazole-4-carboxamide; NSC 407347; NSC-407347 [PubChem Synonyms]
Exact Mass:	168.0760 (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:	C5H8N6O
InChIKey:	MVBPAIHFZZKRGD-UHFFFAOYSA-N
ClassyFire superclass:	Organic acids and derivatives
ClassyFire class:	Carboxylic acids and derivatives
ClassyFire subclass:	Carboxylic acid derivatives
ClassyFire direct parent:	2-heteroaryl carboxamides
SMILES:	CN/N=Nc1c(C(=O)N)nc[nH]1
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	76953
CHEBI ID:	72568
HMDB ID:	HMDB0254938
Plant Metabolite Hub(Pmhub):	MS000025008

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.