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 [C0000264]
ClassyFire class:	Organic phosphoric acids and derivatives [C0000402]
ClassyFire subclass:	Organic phosphoric acids and derivatives [C0000402]
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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All Database Links Calculated Properties Human Pathways

External database links:

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

Calculated physicochemical properties (?):

Heavy Atoms:	13
Rings:	0
Aromatic Rings:	0
Rotatable Bonds:	6
van der Waals Molecular volume:	173.11 Å3 molecule-1
Toplogical Polar Sufrace Area:	142.74 Å2 molecule-1
Hydrogen Bond Donors:	6
Hydrogen Bond Acceptors:	5
logP:	0.36
Molar Refractivity:	47.25
Fraction sp3 Carbons:	0.67
sp3 Carbons:	2

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