Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	37524
Common Name:	5-Methylthioribose 1-phosphate
Systematic Name:	[(3R,4S)-3,4-dihydroxy-5-(methylsulfanylmethyl)oxolan-2-yl] dihydrogen phosphate
RefMet Name:	5-Methylthioribose 1-phosphate
Synonyms:	{[(3R,4S)-3,4-dihydroxy-5-[(methylsulfanyl)methyl]oxolan-2-yl]oxy}phosphonic acid [PubChem Synonyms]
Exact Mass:	260.0120 (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:	C6H13O7PS
InChIKey:	JTFITTQBRJDSTL-WATOWXBHSA-N
ClassyFire superclass:	Organic oxygen compounds [C0004603]
ClassyFire class:	Organooxygen compounds [C0000323]
ClassyFire subclass:	Carbohydrates and carbohydrate conjugates [C0000011]
ClassyFire direct parent:	Pentoses [C0001497]
SMILES:	CSCC1[C@H]([C@H](C(O1)OP(=O)(O)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:	53477720
CHEBI ID:	27859
HMDB ID:	HMDB0000963
KEGG ID:	C04188
METLIN ID:	5909
MetaCyc ID:	CPD-444
Plant Metabolite Hub(Pmhub):	MS000018238

Calculated physicochemical properties (?):

Heavy Atoms:	15
Rings:	1
Aromatic Rings:	0
Rotatable Bonds:	4
van der Waals Molecular volume:	199.87 Å3 molecule-1
Toplogical Polar Sufrace Area:	118.52 Å2 molecule-1
Hydrogen Bond Donors:	4
Hydrogen Bond Acceptors:	7
logP:	0.68
Molar Refractivity:	54.45
Fraction sp3 Carbons:	1.00
sp3 Carbons:	6

Human Pathway links:

HMDB and KEGG pathways containing this metabolite

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