Showing Compound 5-Methylthioribulose 1-phosphate (FDB022541)

Record Information

Version

1.0

Creation date

2011-09-21 00:15:36 UTC

Update date

2019-11-26 03:21:04 UTC

Primary ID

FDB022541

Secondary Accession Numbers

FDB030579

Chemical Information

FooDB Name

5-Methylthioribulose 1-phosphate

Description

5-Methylthioribulose 1-phosphate is an intermediate in the methionine salvage pathway. It is a microbial metabolite produced by gut microbes during methionine generation from methylthioadenosine. The first step is the phosphorolysis of methylthioadenosine to 5-methylthioribose-1-phosphate and adenine by the enzyme 5-deoxy- 5-methylthioadenosine phosphorylase (methylthioadenosine phosphorylase); 5-methylthioribose-1-phosphate is then converted to 5-methylthioribulose-1-phosphate (PMID: 6725268). 5-Deoxy-5-methylthioadenosine (methylthioadenosine) is a metabolite of S-adenosyl-L-methionine formed during the synthesis of the polyamines, spermidine and spermine. [HMDB]. 5-Methylthioribulose 1-phosphate is found in many foods, some of which are fireweed, lemon verbena, parsley, and fox grape.

CAS Number

86316-83-8

Structure

MOL SDF PDB SMILES InChI

Synonyms

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Search:

Synonym	Source
1-O-5-S-Methylthioribulose	HMDB
1-Omethylthioribulose	HMDB
1-Phospho-5-S-methylthioribulose	HMDB
1-phospho-5-S-methylthioribulose	hmdb
1-Phosphomethylthioribulose	HMDB
1-phosphomethylthioribulose	hmdb
1-PMT-Ribulose	HMDB
1PMT-Ribulose	HMDB
1PMT-ribulose	hmdb
5-(Methylsulfanyl)-D-ribulose 1-phosphate	Kegg

Showing 1 to 10 of 46 entries

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	22.59 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

Chemical Formula

C6H13O7PS

IUPAC name

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

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)/t5-,6+/m1/s1

InChI Key

CNSJRYUMVMWNMC-RITPCOANSA-N

Isomeric SMILES

CSC[C@@H](O)[C@@H](O)C(=O)COP(O)(O)=O

Average Molecular Weight

260.202

Monoisotopic Molecular Weight

260.011959972

Classification

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

deoxyribulose phosphate (CHEBI:28096 )

Ontology

Disposition

Route of exposure:

Enteral:

Ingestion

Biological location:

Subcellular:

Cytoplasm

Source:

Biological:

Plant:

Physico-Chemical Properties

Physico-Chemical Properties - Experimental

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Property	Value	Reference
Boiling Point	Not Available
Charge	Not Available
Density	Not Available
Experimental logP	Not Available
Experimental pKa	Not Available
Experimental Water Solubility	Not Available
Isoelectric point	Not Available
Mass Composition	Not Available
Melting Point	Not Available
Optical Rotation	Not Available

Showing 1 to 10 of 14 entries

Spectra

EI-MS/GC-MS

Type	Description	Splash Key	View
Predicted GC-MS	5-Methylthioribulose 1-phosphate, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	splash10-01w1-9710000000-da3fc8534da2cd8957f4	Spectrum
Predicted GC-MS	5-Methylthioribulose 1-phosphate, 2 TMS, Predicted GC-MS Spectrum - 70eV, Positive	splash10-03di-7973000000-51639c96fd3e70d14bf8	Spectrum
Predicted GC-MS	5-Methylthioribulose 1-phosphate, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum

MS/MS

Type	Description	Splash Key	View
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-03dl-3590000000-48a371cabc865281cedb	2016-09-12	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-01pc-3920000000-0f483ba04442297b4622	2016-09-12	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-000g-9300000000-6e02d97a8ab3c704f801	2016-09-12	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0002-9310000000-4f7b1426b6d9f8a88ffa	2016-09-12	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-004j-9100000000-1e987229b4853fb45072	2016-09-12	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-004i-9000000000-fe6a484561738ead9cd1	2016-09-12	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-03di-1590000000-1113571c4892aa6f836e	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-03ka-9400000000-da5dcbcf9b27c541867d	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0002-9000000000-fec7f320592a6e9bc867	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0a4r-3490000000-1b9248527c15132ff9ee	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-004j-9000000000-f420c16db721baadbf7c	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-004i-9000000000-06c27ade5d32e8e9acda	2021-09-22	View Spectrum

NMR

Not Available

External Links

ChemSpider ID

152225

ChEMBL ID

Not Available

KEGG Compound ID

C04582

Pubchem Compound ID

174549

Pubchem Substance ID

Not Available

ChEBI ID

Not Available

Phenol-Explorer ID

Not Available

DrugBank ID

Not Available

HMDB ID

HMDB01299

CRC / DFC (Dictionary of Food Compounds) ID

Not Available

EAFUS ID

Not Available

Dr. Duke ID

Not Available

BIGG ID

44103

KNApSAcK ID

Not Available

HET ID

MRU

Food Biomarker Ontology

Not Available

VMH ID

Not Available

Flavornet ID

Not Available

GoodScent ID

Not Available

SuperScent ID

Not Available

Wikipedia ID

Not Available

Phenol-Explorer Metabolite ID

Not Available

Duplicate IDS

Not Available

Old DFC IDS

Not Available

Associated Foods

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Food	Content Range	Average	Reference

Processing...

Biological Effects and Interactions

Health Effects / Bioactivities

Not Available

Enzymes

Not Available

Pathways

Not Available

Metabolism

Not Available

Biosynthesis

Not Available

Organoleptic Properties

Flavours

Not Available

Files

MSDS

Not Available

References

Synthesis Reference

Not Available

General Reference

Not Available

Content Reference

Showing Compound 5-Methylthioribulose 1-phosphate (FDB022541)

Structure for FDB022541 (5-Methylthioribulose 1-phosphate)