ContaminantDB: 1-Deoxy-D-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 05:30:30 UTC

Update Date

2016-11-09 01:21:15 UTC

Accession Number

CHEM035124

Identification

Common Name

1-Deoxy-D-xylulose 5-phosphate

Class

Small Molecule

Description

The 5-phospho derivative of 1-deoxy-D-xylulose.

Contaminant Sources

FooDB Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
1-Deoxy-D-xylulose 5-phosphoric acid	Generator
1-Deoxy-D-threo-pentulose 5-phosphate	HMDB
D-1-Deoxyxylulose-5-P	HMDB
Deoxyxylulose-5-phosphate	HMDB
DOXP	HMDB
DXP	HMDB
1-Deoxylulose 5-phosphate	MeSH, HMDB

Chemical Formula

C₅H₁₁O₇P

Average Molecular Mass

214.110 g/mol

Monoisotopic Mass

214.024 g/mol

CAS Registry Number

190079-18-6

IUPAC Name

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

Traditional Name

1-deoxy-D-xylulose-5-phosphate

SMILES

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

InChI Identifier

InChI=1S/C5H11O7P/c1-3(6)5(8)4(7)2-12-13(9,10)11/h4-5,7-8H,2H2,1H3,(H2,9,10,11)/t4-,5-/m1/s1

InChI Key

AJPADPZSRRUGHI-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-5-phosphate
Monosaccharide phosphate
Monoalkyl phosphate
Acyloin
Beta-hydroxy ketone
Alkyl phosphate
Phosphoric acid ester
Organic phosphoric acid derivative
Alpha-hydroxy ketone
Ketone
1,2-diol
Secondary alcohol
Carbonyl group
Hydrocarbon derivative
Alcohol
Organic oxide
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

xylulose phosphate (CHEBI:16493 )

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	27.6 g/L	ALOGPS
logP	-1.9	ALOGPS
logP	-1.9	ChemAxon
logS	-0.89	ALOGPS
pKa (Strongest Acidic)	1.48	ChemAxon
pKa (Strongest Basic)	-3.6	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	5	ChemAxon
Refractivity	40.77 m³·mol⁻¹	ChemAxon
Polarizability	17.18 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	splash10-0007-9500000000-8bdb536a3dd0ef5e39ff	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (2 TMS) - 70eV, Positive	splash10-03dj-7591000000-ee5996fd8cd465a4edc0	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - QTOF 3V, negative	splash10-01ot-9270000000-b40ebd2ce0f33b3f693e	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - QTOF 4V, negative	splash10-01ot-9260000000-313f108a7d35cb99b162	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - QTOF 5V, negative	splash10-01ot-9240000000-f72fd1d5f497f6d989ef	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - QTOF 7V, negative	splash10-0002-9210000000-d382f418d8862323dc75	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - QTOF 10V, negative	splash10-0002-9200000000-a6b735cea549110efe42	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - QTOF 15V, negative	splash10-002b-9100000000-9742f6b19565894a0d8b	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - QTOF 17V, negative	splash10-002b-9100000000-bd325d267b7e6b71673e	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - QTOF 20V, negative	splash10-004j-9000000000-f1c6ab4253b684831592	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - QTOF 23V, negative	splash10-004i-9000000000-a6e482b3b78021124eba	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - QTOF 25V, negative	splash10-004i-9000000000-4334bb5f5a870626df31	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - QTOF 27V, negative	splash10-004i-9000000000-98754795005ce7805b4e	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - QTOF 30V, negative	splash10-004i-9000000000-b0d36103ede8b31d7943	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - QTOF 33V, negative	splash10-004i-9000000000-f0ffb61356bcf5c5199c	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - QTOF 35V, negative	splash10-004i-9000000000-ff08b6632b019189148b	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - QTOF 40V, negative	splash10-004i-9000000000-be768ed2b60441a509e0	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - QTOF 45V, negative	splash10-004i-9000000000-7ad3b32caec174e842b1	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - QTOF 4V, negative	splash10-03fr-1090600000-cf9d96109f22ac8ed380	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - QTOF 5V, negative	splash10-03di-1090400000-aaf200bf4025563ede89	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - QTOF 7V, negative	splash10-03di-1090100000-a3ccf75dc5cacdd462a8	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-014j-2940000000-5e70f58c1f6619c74596	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0005-7900000000-67299c05b993067eaee5	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0005-9200000000-303ff032b1dd45390bac	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-00di-9320000000-41ec442dafa3cc090e2d	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-004i-9100000000-5d0fcbc94e864a9d2006	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-004i-9000000000-2ee0f7b4883b35fcb552	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
1D NMR	13C NMR Spectrum	Not Available	Spectrum