Showing Compound D-Ribulose 5-phosphate (FDB022145)

Record Information

Version

1.0

Creation date

2011-09-21 00:09:08 UTC

Update date

2020-09-17 15:38:37 UTC

Primary ID

FDB022145

Secondary Accession Numbers

Not Available

Chemical Information

FooDB Name

D-Ribulose 5-phosphate

Description

D-Ribulose 5-phosphate belongs to the class of organic compounds known as pentose phosphates. These are carbohydrate derivatives containing a pentose substituted by one or more phosphate groups. D-Ribulose 5-phosphate is a metabolite in the following pathways: pentose phosphate pathway, pentose and glucuronate interconversions, and riboflavin metabolism (KEGG). D-Ribulose 5-phosphate is an extremely weak basic (essentially neutral) compound (based on its pKa). Within humans, D-ribulose 5-phosphate participates in a number of enzymatic reactions. In particular, D-ribulose 5-phosphate can be converted into D-ribose 5-phosphate through its interaction with the enzyme ribose-5-phosphate isomerase. In addition, D-ribulose 5-phosphate can be converted into xylulose 5-phosphate; which is mediated by the enzyme ribulose-phosphate 3-epimerase. In humans, D-ribulose 5-phosphate is involved in pentose phosphate pathway. Outside of the human body, D-Ribulose 5-phosphate has been detected, but not quantified in, several different foods, such as winter squash, japanese chestnuts, barley, strawberries, and abiyuchs. This could make D-ribulose 5-phosphate a potential biomarker for the consumption of these foods. D-Ribulose 5-phosphate, with regard to humans, has been found to be associated with several diseases such as lewy body disease, frontotemporal dementia, and alzheimer's disease; D-ribulose 5-phosphate has also been linked to the inborn metabolic disorder transaldolase deficiency.

CAS Number

4151-19-3

Structure

MOL SDF PDB SMILES InChI

Synonyms

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Synonym	Source
alpha-D-Ribose 5-ate	HMDB
alpha-D-Ribose 5-phosphate	hmdb
D-Erythro-pent-2-ulose 5-(dihydrogen phosphate)	ChEBI
D-Erythro-pent-2-ulose 5-(dihydrogen phosphoric acid)	Generator
D-Ribulose 5-ate	HMDB
D-Ribulose 5-phosphate	hmdb
D-Ribulose 5-phosphic acid	hmdb
D-Ribulose 5-phosphoric acid	Generator
erythro-Pentulose 5-ate	HMDB
erythro-Pentulose 5-phosphate	hmdb

Showing 1 to 10 of 16 entries

Predicted Properties

Property	Value	Source
Water Solubility	26.1 g/L	ALOGPS
logP	-1.8	ALOGPS
logP	-2.8	ChemAxon
logS	-0.95	ALOGPS
pKa (Strongest Acidic)	1.48	ChemAxon
pKa (Strongest Basic)	-3.3	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	144.52 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	42.47 m³·mol⁻¹	ChemAxon
Polarizability	17.95 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

C5H11O8P

IUPAC name

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

InChI Identifier

InChI=1S/C5H11O8P/c6-1-3(7)5(9)4(8)2-13-14(10,11)12/h4-6,8-9H,1-2H2,(H2,10,11,12)/t4-,5+/m1/s1

InChI Key

FNZLKVNUWIIPSJ-UHNVWZDZSA-N

Isomeric SMILES

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

Average Molecular Weight

230.1098

Monoisotopic Molecular Weight

230.01915384

Classification

Description

Belongs to the class of organic compounds known as pentose phosphates. These are carbohydrate derivatives containing a pentose substituted by one or more phosphate groups.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbohydrates and carbohydrate conjugates

Direct Parent

Pentose phosphates

Alternative Parents

Substituents

Pentose phosphate
Pentose-5-phosphate
Monosaccharide phosphate
Monoalkyl phosphate
Acyloin
Beta-hydroxy ketone
Organic phosphoric acid derivative
Alkyl phosphate
Phosphoric acid ester
Alpha-hydroxy ketone
Ketone
Secondary alcohol
Polyol
Hydrocarbon derivative
Organic oxide
Carbonyl group
Alcohol
Primary alcohol
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

ribulose 5-phosphate (CHEBI:17363 )

Ontology

Disposition

Route of exposure:

Enteral:

Ingestion

Source:

Biological:

Plant:

Animal

Biological location:

Organ and components:

Prostate

Subcellular:

Endoplasmic reticulum

Biofluid and excreta:

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
GC-MS	D-Ribulose 5-phosphate, 1 MEOX; 5 TMS, GC-MS Spectrum	splash10-0a4i-2936000000-adde71232cd79c7c92aa	Spectrum
GC-MS	D-Ribulose 5-phosphate, 1 MEOX; 5 TMS, GC-MS Spectrum	splash10-0a4i-2947000000-ae4da5853e1b24392d1d	Spectrum
GC-MS	D-Ribulose 5-phosphate, non-derivatized, GC-MS Spectrum	splash10-0a4j-1935000000-dfb75754c9a7045f108f	Spectrum
GC-MS	D-Ribulose 5-phosphate, non-derivatized, GC-MS Spectrum	splash10-0a4j-1935000000-31be2cabeeebc480c1b8	Spectrum
GC-MS	D-Ribulose 5-phosphate, non-derivatized, GC-MS Spectrum	splash10-0pba-1924000000-11aca642135096a8e378	Spectrum
GC-MS	D-Ribulose 5-phosphate, non-derivatized, GC-MS Spectrum	splash10-014j-1943000000-34588179b9bd7796e907	Spectrum
GC-MS	D-Ribulose 5-phosphate, non-derivatized, GC-MS Spectrum	splash10-0pbj-2914000000-d91b422c677fd9231297	Spectrum
Predicted GC-MS	D-Ribulose 5-phosphate, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	splash10-0592-9800000000-d336b0e2eff1402939d8	Spectrum
Predicted GC-MS	D-Ribulose 5-phosphate, 3 TMS, Predicted GC-MS Spectrum - 70eV, Positive	splash10-029t-9327100000-10a5d90f15e25f16925c	Spectrum
Predicted GC-MS	D-Ribulose 5-phosphate, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	D-Ribulose 5-phosphate, TMS_1_1, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	D-Ribulose 5-phosphate, TMS_1_2, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	D-Ribulose 5-phosphate, TMS_1_3, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	D-Ribulose 5-phosphate, TMS_1_4, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	D-Ribulose 5-phosphate, TMS_1_5, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	D-Ribulose 5-phosphate, TMS_1_6, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	D-Ribulose 5-phosphate, TMS_2_1, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	D-Ribulose 5-phosphate, TMS_2_2, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	D-Ribulose 5-phosphate, TMS_2_3, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	D-Ribulose 5-phosphate, TMS_2_4, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	D-Ribulose 5-phosphate, TMS_2_5, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	D-Ribulose 5-phosphate, TMS_2_6, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	D-Ribulose 5-phosphate, TMS_2_7, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	D-Ribulose 5-phosphate, TMS_2_8, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	D-Ribulose 5-phosphate, TMS_2_9, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum

MS/MS

Type	Description	Splash Key	View
MS/MS	LC-MS/MS Spectrum - LC-ESI-QTOF , negative	splash10-004j-9010000000-49c14e85e3a3dee61721	2017-09-14	View Spectrum
MS/MS	LC-MS/MS Spectrum - QTOF 10V, positive	splash10-00ec-0970000000-6e833fd34cda3327e6ae	2020-07-22	View Spectrum
MS/MS	LC-MS/MS Spectrum - QTOF 15V, positive	splash10-007o-0930000000-72bf0b63618d4b200421	2020-07-22	View Spectrum
MS/MS	LC-MS/MS Spectrum - QTOF 17V, positive	splash10-007o-0920000000-fe7037f21876801587ec	2020-07-22	View Spectrum
MS/MS	LC-MS/MS Spectrum - QTOF 20V, positive	splash10-007o-0910000000-5dacb5e16b8a32f079c0	2020-07-22	View Spectrum
MS/MS	LC-MS/MS Spectrum - QTOF 23V, positive	splash10-007o-0900000000-1d35981b82e13d258d9d	2020-07-22	View Spectrum
MS/MS	LC-MS/MS Spectrum - QTOF 25V, positive	splash10-00ec-0900000000-23938808d1a77a77203d	2020-07-22	View Spectrum
MS/MS	LC-MS/MS Spectrum - QTOF 27V, positive	splash10-00dl-0900000000-abc2b8be05c39eef69e6	2020-07-22	View Spectrum
MS/MS	LC-MS/MS Spectrum - Orbitrap 3V, positive	splash10-00di-0190000000-f09b49c51cfa01814ef3	2020-07-22	View Spectrum
MS/MS	LC-MS/MS Spectrum - Orbitrap 4V, positive	splash10-00di-0490000000-acd1f6a33bd147e29ac3	2020-07-22	View Spectrum
MS/MS	LC-MS/MS Spectrum - Orbitrap 5V, positive	splash10-00ec-0980000000-e8070ccdca137f841520	2020-07-22	View Spectrum
MS/MS	LC-MS/MS Spectrum - Orbitrap 7V, positive	splash10-007o-0940000000-0e8aaff469756dafc2ee	2020-07-22	View Spectrum
MS/MS	LC-MS/MS Spectrum - Orbitrap 8V, positive	splash10-000x-0920000000-bef5b5a1a6528a057748	2020-07-22	View Spectrum
MS/MS	LC-MS/MS Spectrum - Orbitrap 9V, positive	splash10-000x-0910000000-7a57ccc066185b618224	2020-07-22	View Spectrum
MS/MS	LC-MS/MS Spectrum - Orbitrap 11V, positive	splash10-007o-0900000000-0412a8fa5b22fb04ec87	2020-07-22	View Spectrum
MS/MS	LC-MS/MS Spectrum - Orbitrap 12V, positive	splash10-007o-0900000000-e655723668ec0397d76e	2020-07-22	View Spectrum
MS/MS	LC-MS/MS Spectrum - Orbitrap 14V, positive	splash10-00dl-0900000000-4d7aa68ec0ea7a05fe8b	2020-07-22	View Spectrum
MS/MS	LC-MS/MS Spectrum - Orbitrap 18V, positive	splash10-00di-1900000000-ef58c4a909999b72f8fa	2020-07-22	View Spectrum
MS/MS	LC-MS/MS Spectrum - Orbitrap 22V, positive	splash10-0229-4900000000-6c4c40d2771cf3aec25f	2020-07-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-01q9-3790000000-6f5913e9948fa7667e41	2015-09-15	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0btd-9710000000-3724bb9f611bbdc1fe11	2015-09-15	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0a4i-9200000000-8bc9cecb2dddad8ca5e3	2015-09-15	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-002r-9520000000-c36fdbcc1d3b19b2fafd	2015-09-15	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-004i-9100000000-b67b8ea484aa4ddb40e3	2015-09-15	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-004i-9000000000-82b17cf4f5a8c927fe64	2015-09-15	View Spectrum

NMR

Not Available

External Links

ChemSpider ID

Not Available

ChEMBL ID

Not Available

KEGG Compound ID

C00117

Pubchem Compound ID

53477706

Pubchem Substance ID

Not Available

ChEBI ID

17363

Phenol-Explorer ID

Not Available

DrugBank ID

Not Available

HMDB ID

HMDB00618

CRC / DFC (Dictionary of Food Compounds) ID

BWK10-H:GXO75-I

EAFUS ID

Not Available

Dr. Duke ID

Not Available

BIGG ID

34237

KNApSAcK ID

Not Available

HET ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

Flavornet ID

Not Available

GoodScent ID

Not Available

SuperScent ID

Not Available

Wikipedia ID

Ribulose 5-phosphate

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

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Showing 1 to 4 of 4 entries

Pathways

Metabolism

Not Available

Biosynthesis

Not Available

Organoleptic Properties

Flavours

Not Available

Files

MSDS

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References

Synthesis Reference

Not Available

General Reference

Not Available

Content Reference

Showing Compound D-Ribulose 5-phosphate (FDB022145)

Structure for FDB022145 (D-Ribulose 5-phosphate)