Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	52089
Common Name:	N(omega)-phosphohypotaurocyamine
Systematic Name:	2-(phosphonocarbamimidamido)ethanesulfinic acid
RefMet Name:	N(omega)-Phosphohypotaurocyamine
Synonyms:	N(omega)-Phosphohypotaurocyamine [PubChem Synonyms]
Exact Mass:	231.0079 (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:	C3H10N3O5PS
InChIKey:	ZGZSALVJNJADDS-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)NC(=N)NP(=O)(O)O
Studies:	Available studies (via RefMet name)

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External database links:

PubChem CID:	16019959
CHEBI ID:	32989
Plant Metabolite Hub(Pmhub):	MS000018010

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.