ContaminantDB: Xylulose 5-phosphate

Identification Taxonomy Biological Properties Physical Properties Toxicity Profile Spectra Concentrations Links References XML

Record Information

Version

1.0

Creation Date

2016-05-26 05:23:37 UTC

Update Date

2016-11-09 01:21:13 UTC

Accession Number

CHEM034982

Identification

Common Name

Xylulose 5-phosphate

Class

Small Molecule

Description

The D-enantiomer of xylulose 5-phosphate.

Contaminant Sources

FooDB Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
5-O-Phosphono-D-threo-pentos-2-ulose	ChEBI
5-O-Phosphono-D-xylulose	ChEBI
D-Xylulose-5-phosphate	ChEBI
D-Xylulose-5-phosphoric acid	Generator
Xylulose 5-phosphoric acid	Generator
D-Xylulose 5-phosphate	HMDB
D-Xylulose 5-PO4	HMDB
D-Xylulose-5-P	HMDB
Xu-5-P	HMDB
Xylulose-P	HMDB
Xylulose-phosphate	HMDB
Xylulose-5-phosphate	MeSH, HMDB
Xylulose-5-phosphate, (D)-isomer	MeSH, HMDB
Xylulose 5-phosphate	HMDB
keto-D-Xylulose 5-phosphate	HMDB

Chemical Formula

C₅H₁₁O₈P

Average Molecular Mass

230.110 g/mol

Monoisotopic Mass

230.019 g/mol

CAS Registry Number

60802-29-1

IUPAC Name

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

Traditional Name

ribulose-5-phosphate

SMILES

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

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-RFZPGFLSSA-N

Chemical Taxonomy

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

xylulose 5-phosphate (CHEBI:16332 )

Biological Properties

Status

Detected and Not Quantified

Origin

Not Available

Cellular Locations

Not Available

Biofluid Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Applications

Not Available

Biological Roles

Not Available

Chemical Roles

Not Available

Physical Properties

State

Not Available

Appearance

Not Available

Experimental Properties

Property	Value
Melting Point	Not Available
Boiling Point	Not Available
Solubility	Not Available

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	18.05 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	View
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-0592-9800000000-d336b0e2eff1402939d8	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (3 TMS) - 70eV, Positive	splash10-0a4i-9023200000-1dd7d8e1f64921beb234	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_1_1) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_1_2) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_1_3) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_1_4) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_1_5) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_1_6) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_2_1) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_2_2) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_2_3) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_2_4) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_2_5) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_2_6) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_2_7) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_2_8) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_2_9) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_2_10) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_2_11) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_2_12) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_2_13) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_2_14) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_2_15) - 70eV, Positive	Not Available	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - QTOF 4V, negative	splash10-004j-9170000000-997b74cb48ace33cccd6	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - QTOF 23V, negative	splash10-004j-9000000000-6bc02f4fe0074c9abd68	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - QTOF 25V, negative	splash10-004j-9000000000-bdadc167eb24a88aac33	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - QTOF 27V, negative	splash10-004j-9000000000-93d31d83892e88720b87	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - QTOF 30V, negative	splash10-004i-9000000000-10cd88e85162e6269751	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - QTOF 33V, negative	splash10-004i-9000000000-e9f2bf02f0d01a879d20	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - QTOF 35V, negative	splash10-004i-9000000000-732cd41f406b617c64a0	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - QTOF 40V, negative	splash10-004i-9000000000-25a5607c50f3e9bb5a14	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - QTOF 45V, negative	splash10-004i-9000000000-ea506b9429ed926c5f93	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - QTOF 23V, negative	splash10-0002-9120000000-1172898b831a36b0afcb	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - QTOF 25V, negative	splash10-0002-9110000000-132340cd62e8e4a0ccd2	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - QTOF 27V, negative	splash10-0002-9110000000-297d4c6907686258e552	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - QTOF 30V, negative	splash10-0002-9100000000-1cce49f995c912b1cc94	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - QTOF 33V, negative	splash10-0002-9100000000-8bba2d7511cc9829eb36	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - QTOF 35V, negative	splash10-0002-9100000000-89b3b4fdcb0326bfa0e0	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - QTOF 40V, negative	splash10-0002-9100000000-91e850ff1cd255a2f7fd	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - QTOF 45V, negative	splash10-002b-9100000000-9c43f84a30add3ebce50	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - n/a 16V, negative	splash10-0002-9000000000-75847d481a06c31fa479	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - n/a 16V, negative	splash10-004i-0091000000-0af17cfb2eb7eab94967	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-01q9-3790000000-6f5913e9948fa7667e41	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0btd-9710000000-3724bb9f611bbdc1fe11	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0a4i-9200000000-8bc9cecb2dddad8ca5e3	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-002r-9520000000-c36fdbcc1d3b19b2fafd	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-004i-9100000000-b67b8ea484aa4ddb40e3	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-004i-9000000000-82b17cf4f5a8c927fe64	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum