Showing metabocard for 5-Methylthioribose 1-phosphate (BMDB0000963)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesenzymes (1) Show 1 proteinXML
Record Information
Version1.0
Creation Date2016-09-30 22:39:15 UTC
Update Date2020-04-22 15:06:09 UTC
BMDB IDBMDB0000963
Secondary Accession Numbers
  • BMDB00963
Metabolite Identification
Common Name5-Methylthioribose 1-phosphate
Description5-Methylthioribose 1-phosphate is an extremely weak basic (essentially neutral) compound (based on its pKa).
Structure
Thumb
MOLSDF3D-SDFPDBSMILESInChI View 3D Structure
Synonyms
ValueSource
5-Methylthioribose 1-phosphoric acidGenerator
{[(3R,4S,5R)-3,4-dihydroxy-5-[(methylsulfanyl)methyl]oxolan-2-yl]oxy}phosphonateGenerator
{[(3R,4S,5R)-3,4-dihydroxy-5-[(methylsulphanyl)methyl]oxolan-2-yl]oxy}phosphonateGenerator
{[(3R,4S,5R)-3,4-dihydroxy-5-[(methylsulphanyl)methyl]oxolan-2-yl]oxy}phosphonic acidGenerator
Chemical FormulaC6H13O7PS
Average Molecular Weight260.2
Monoisotopic Molecular Weight260.011960931
IUPAC Name{[(3R,4S,5R)-3,4-dihydroxy-5-[(methylsulfanyl)methyl]oxolan-2-yl]oxy}phosphonic acid
Traditional Name5-methylthioribose 1-phosphate
CAS Registry NumberNot Available
SMILES
[H][C@]1(O)[C@@]([H])(O)C([H])(OP(O)(O)=O)O[C@@]1([H])CSC
InChI Identifier
InChI=1S/C6H13O7PS/c1-15-2-3-4(7)5(8)6(12-3)13-14(9,10)11/h3-8H,2H2,1H3,(H2,9,10,11)/t3-,4+,5+,6?/m0/s1
InChI KeyJTFITTQBRJDSTL-JMSAOHGTSA-N
Chemical Taxonomy
ClassificationNot classified
Ontology
StatusExpected but not Quantified
Origin
  • Endogenous
BiofunctionNot Available
ApplicationNot Available
Cellular locations
  • Cytoplasm
Physical Properties
StateSolid
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP-1.2ALOGPS
logP-0.94ChemAxon
logS-0.96ALOGPS
pKa (Strongest Acidic)1.16ChemAxon
pKa (Strongest Basic)-3.7ChemAxon
Physiological Charge-2ChemAxon
Hydrogen Acceptor Count6ChemAxon
Hydrogen Donor Count4ChemAxon
Polar Surface Area116.45 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity51.67 m³·mol⁻¹ChemAxon
Polarizability22.39 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash Key
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0002-9130000000-8a1d700a21e57573f4a3View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0002-9220000000-6f95c79831ca46b269b8View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0002-9100000000-157e7c1036c73082915cView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0002-9010000000-e19ddaa933d2dff18b42View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-002b-9000000000-71fd03600dd3bb9d7bf3View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-004i-9000000000-06e3e50c76c7f07307d8View in MoNA
Biological Properties
Cellular Locations
  • Cytoplasm
Biospecimen LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound60205003
PDB IDNot Available
ChEBI IDNot Available
References
Synthesis ReferenceDella Ragione, Fulvio; Carteni-Farina, Maria; Gragnaniello, Vincenzo; Schettino, Maria Irene; Zappia, Vincenzo. Purification and characterization of 5'-deoxy-5'-methylthioadenosine phosphorylase from human placenta. Journal of Biological Chemistry (1986), 261(26), 12324-9.
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available

Enzymes

Enzyme Details
1. Methylthioribose-1-phosphate isomerase
General function:
Translation, ribosomal structure and biogenesis
Specific function:
Catalyzes the interconversion of methylthioribose-1-phosphate (MTR-1-P) into methylthioribulose-1-phosphate (MTRu-1-P).
Gene Name:
MRI1
Uniprot ID:
Q2NL31
Molecular weight:
37826.0