ChemFOnt: Showing chemical card for S-methyl-5-thio-D-ribulose 1-phosphate(2-) (CFc000043059)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 19:45:55 UTC

Chemfont ID

CFc000043059

Molecule Identification

Common Name

S-methyl-5-thio-D-ribulose 1-phosphate(2-)

Definition

S-methyl-5-thio-D-ribulose 1-phosphate(2-) is also known as 1-phospho-5-S-Methylthioribulose or 1-PMT-Ribulose. S-methyl-5-thio-D-ribulose 1-phosphate(2-) is considered to be soluble (in water) and acidic

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
{[3,4-dihydroxy-5-(methylsulfanyl)-2-oxopentyl]oxy}phosphonate	Generator
{[3,4-dihydroxy-5-(methylsulphanyl)-2-oxopentyl]oxy}phosphonate	Generator
{[3,4-dihydroxy-5-(methylsulphanyl)-2-oxopentyl]oxy}phosphonic acid	Generator
1-PMT-Ribulose	MeSH, HMDB
1-phospho-5-S-Methylthioribulose	MeSH, HMDB
Methylthioribulose 1-phosphate	MeSH, HMDB
S-Methyl-5-thio-D-ribulose 1-phosphoric acid(2-)	Generator

Chemical Formula

C₆H₁₃O₇PS

Average Molecular Weight

260.2

Monoisotopic Molecular Weight

260.011960931

IUPAC Name

{[3,4-dihydroxy-5-(methylsulfanyl)-2-oxopentyl]oxy}phosphonic acid

Traditional Name

[3,4-dihydroxy-5-(methylsulfanyl)-2-oxopentyl]oxyphosphonic acid

CAS Registry Number

86316-83-8

SMILES

CSCC(O)C(O)C(=O)COP(O)(O)=O

InChI Identifier

InChI=1S/C6H13O7PS/c1-15-3-5(8)6(9)4(7)2-13-14(10,11)12/h5-6,8-9H,2-3H2,1H3,(H2,10,11,12)

InChI Key

CNSJRYUMVMWNMC-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as glycerone phosphates. These are organic compounds containing a glycerone moiety that carries a phosphate group at the O-1 or O-2 position.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbonyl compounds

Direct Parent

Glycerone phosphates

Alternative Parents

Substituents

Glycerone phosphate
Monoalkyl phosphate
Acyloin
Beta-hydroxy ketone
Monosaccharide
Organic phosphoric acid derivative
Phosphoric acid ester
Alkyl phosphate
Alpha-hydroxy ketone
Secondary alcohol
1,2-diol
Thioether
Sulfenyl compound
Dialkylthioether
Organosulfur compound
Alcohol
Organic oxide
Hydrocarbon derivative
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Exogenous (HMDB: HMDB0062647)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	19.3 g/L	ALOGPS
logP	-0.43	ALOGPS
logP	-1.3	ChemAxon
logS	-1.1	ALOGPS
pKa (Strongest Acidic)	1.18	ChemAxon
pKa (Strongest Basic)	-3.4	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	124.29 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	53.31 m³·mol⁻¹	ChemAxon
Polarizability	22.19 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

HMDB0062647

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

C04582

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

329

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for S-methyl-5-thio-D-ribulose 1-phosphate(2-) (CFc000043059)

MOL for CFc000043059 (S-methyl-5-thio-D-ribulose 1-phosphate(2-))

3D MOL for CFc000043059 (S-methyl-5-thio-D-ribulose 1-phosphate(2-))

3D SDF for CFc000043059 (S-methyl-5-thio-D-ribulose 1-phosphate(2-))

3D-SDF for CFc000043059 (S-methyl-5-thio-D-ribulose 1-phosphate(2-))

PDB for CFc000043059 (S-methyl-5-thio-D-ribulose 1-phosphate(2-))

3D PDB for CFc000043059 (S-methyl-5-thio-D-ribulose 1-phosphate(2-))

SMILES for CFc000043059 (S-methyl-5-thio-D-ribulose 1-phosphate(2-))

INCHI for CFc000043059 (S-methyl-5-thio-D-ribulose 1-phosphate(2-))

Structure for CFc000043059 (S-methyl-5-thio-D-ribulose 1-phosphate(2-))

3D Structure for CFc000043059 (S-methyl-5-thio-D-ribulose 1-phosphate(2-))