Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	70111
Common Name:	Thiourocanic acid
Systematic Name:	(E)-3-(2-thioxo-1,3-dihydroimidazol-4-yl)prop-2-enoic acid
RefMet Name:	Thiourocanic acid
Synonyms:	AC1NQXLW; C05571 [PubChem Synonyms]
Exact Mass:	170.0150 (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:	C6H6N2O2S
InChIKey:	ZBKFFCZXHBPGFK-OWOJBTEDSA-N
ClassyFire superclass:	Organoheterocyclic compounds [C0000002]
ClassyFire class:	Azoles [C0000436]
ClassyFire subclass:	Imidazoles [C0000078]
ClassyFire direct parent:	Imidazolyl carboxylic acids and derivatives [C0001227]
SMILES:	C(=C\C(=O)O)/c1c[nH]c(=S)[nH]1
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	5280799
KEGG ID:	C05571
Plant Metabolite Hub(Pmhub):	MS000018774

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