Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	50569
Common Name:	N-phosphotaurocyamine
Systematic Name:	2-{[imino(phosphonoamino)methyl]amino}ethanesulfonic acid
RefMet Name:	N-Phosphotaurocyamine
Synonyms:	Phosphotaurocyamine; Taurocyaminphosphate [PubChem Synonyms]
Exact Mass:	247.0028 (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:	C3H10N3O6PS
InChIKey:	JOYGYOHHMWVUFM-UHFFFAOYSA-N
ClassyFire superclass:	Organic acids and derivatives
ClassyFire class:	Organic phosphoric acids and derivatives
ClassyFire subclass:	Organic phosphoric acids and derivatives
ClassyFire direct parent:	Aliphatic acyclic compounds
SMILES:	C(CS(=O)(=O)O)NC(=N)NP(=O)(O)O
Studies:	Available studies (via RefMet name)

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External database links:

PubChem CID:	439923
CHEBI ID:	16621
Plant Metabolite Hub(Pmhub):	MS000017815

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