Showing Compound 1-Deoxy-D-xylulose 5-phosphate (FDB022494)

Record Information

Version

1.0

Creation date

2011-09-21 00:14:53 UTC

Update date

2020-09-17 15:41:51 UTC

Primary ID

FDB022494

Secondary Accession Numbers

Not Available

Chemical Information

FooDB Name

1-Deoxy-D-xylulose 5-phosphate

Description

1-Deoxy-D-xylulose 5-phosphate, also known as D-1-deoxyxylulose-5-p or DOXP, 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. 1-Deoxy-D-xylulose 5-phosphate is an extremely weak basic (essentially neutral) compound (based on its pKa). 1-Deoxy-D-xylulose 5-phosphate exists in all living species, ranging from bacteria to humans. Outside of the human body, 1-Deoxy-D-xylulose 5-phosphate has been detected, but not quantified in, several different foods, such as alaska wild rhubarbs, lambsquarters, abalones, pistachio, and radish. This could make 1-deoxy-D-xylulose 5-phosphate a potential biomarker for the consumption of these foods. The 5-phospho derivative of 1-deoxy-D-xylulose.

CAS Number

190079-18-6

Structure

MOL SDF PDB SMILES InChI

Synonyms

Synonym	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
1-Deoxy-D-threo-pentulose 5-ate	HMDB
1-deoxy-D-threo-pentulose 5-phosphate	hmdb
1-Deoxy-D-xylulose 5-ate	ChEBI
1-Deoxy-D-xylulose 5-ic acid	Generator
1-Deoxy-D-xylulose 5-phosphate	hmdb
1-Deoxy-D-xylulose 5-phosphic acid	hmdb
D-1-deoxyxylulose-5-P	hmdb
Deoxyxylulose-5-ate	HMDB
deoxyxylulose-5-phosphate	hmdb

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	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Chemical Formula

C5H11O7P

IUPAC name

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

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

Isomeric SMILES

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

Average Molecular Weight

214.1104

Monoisotopic Molecular Weight

214.024239218

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-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 )

Ontology

Disposition

Route of exposure:

Enteral:

Ingestion

Biological location:

Subcellular:

Cytoplasm

Source:

Biological:

Animal

Microbe:

Escherichia:

Escherichia coli

Streptomyces

Plant:

Role

Industrial application:

Pharmaceutical industry:

Pharmaceutical

Physico-Chemical Properties

Physico-Chemical Properties - Experimental

Property	Value	Reference
Physical state	Solid
Physical Description	Not Available
Mass Composition	Not Available
Melting Point	Not Available
Boiling Point	Not Available
Experimental Water Solubility	Not Available
Experimental logP	Not Available
Experimental pKa	Not Available
Isoelectric point	Not Available
Charge	Not Available
Optical Rotation	Not Available
Spectroscopic UV Data	Not Available
Density	Not Available
Refractive Index	Not Available

Spectra

EI-MS/GC-MS

Type	Description	Splash Key	View
Predicted GC-MS	1-Deoxy-D-xylulose 5-phosphate, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	splash10-0007-9500000000-8bdb536a3dd0ef5e39ff	Spectrum
Predicted GC-MS	1-Deoxy-D-xylulose 5-phosphate, 2 TMS, Predicted GC-MS Spectrum - 70eV, Positive	splash10-03dj-7591000000-ee5996fd8cd465a4edc0	Spectrum
Predicted GC-MS	1-Deoxy-D-xylulose 5-phosphate, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum

MS/MS

Type	Description	Splash Key	View
MS/MS	LC-MS/MS Spectrum - QTOF 3V, negative	splash10-01ot-9270000000-b40ebd2ce0f33b3f693e	2020-07-21	View Spectrum
MS/MS	LC-MS/MS Spectrum - QTOF 4V, negative	splash10-01ot-9260000000-313f108a7d35cb99b162	2020-07-21	View Spectrum
MS/MS	LC-MS/MS Spectrum - QTOF 5V, negative	splash10-01ot-9240000000-f72fd1d5f497f6d989ef	2020-07-21	View Spectrum
MS/MS	LC-MS/MS Spectrum - QTOF 7V, negative	splash10-0002-9210000000-d382f418d8862323dc75	2020-07-21	View Spectrum
MS/MS	LC-MS/MS Spectrum - QTOF 10V, negative	splash10-0002-9200000000-a6b735cea549110efe42	2020-07-21	View Spectrum
MS/MS	LC-MS/MS Spectrum - QTOF 15V, negative	splash10-002b-9100000000-9742f6b19565894a0d8b	2020-07-21	View Spectrum
MS/MS	LC-MS/MS Spectrum - QTOF 17V, negative	splash10-002b-9100000000-bd325d267b7e6b71673e	2020-07-21	View Spectrum
MS/MS	LC-MS/MS Spectrum - QTOF 20V, negative	splash10-004j-9000000000-f1c6ab4253b684831592	2020-07-21	View Spectrum
MS/MS	LC-MS/MS Spectrum - QTOF 23V, negative	splash10-004i-9000000000-a6e482b3b78021124eba	2020-07-21	View Spectrum
MS/MS	LC-MS/MS Spectrum - QTOF 25V, negative	splash10-004i-9000000000-4334bb5f5a870626df31	2020-07-21	View Spectrum
MS/MS	LC-MS/MS Spectrum - QTOF 27V, negative	splash10-004i-9000000000-98754795005ce7805b4e	2020-07-21	View Spectrum
MS/MS	LC-MS/MS Spectrum - QTOF 30V, negative	splash10-004i-9000000000-b0d36103ede8b31d7943	2020-07-21	View Spectrum
MS/MS	LC-MS/MS Spectrum - QTOF 33V, negative	splash10-004i-9000000000-f0ffb61356bcf5c5199c	2020-07-21	View Spectrum
MS/MS	LC-MS/MS Spectrum - QTOF 35V, negative	splash10-004i-9000000000-ff08b6632b019189148b	2020-07-21	View Spectrum
MS/MS	LC-MS/MS Spectrum - QTOF 40V, negative	splash10-004i-9000000000-be768ed2b60441a509e0	2020-07-21	View Spectrum
MS/MS	LC-MS/MS Spectrum - QTOF 45V, negative	splash10-004i-9000000000-7ad3b32caec174e842b1	2020-07-21	View Spectrum
MS/MS	LC-MS/MS Spectrum - QTOF 4V, negative	splash10-03fr-1090600000-cf9d96109f22ac8ed380	2020-07-21	View Spectrum
MS/MS	LC-MS/MS Spectrum - QTOF 5V, negative	splash10-03di-1090400000-aaf200bf4025563ede89	2020-07-21	View Spectrum
MS/MS	LC-MS/MS Spectrum - QTOF 7V, negative	splash10-03di-1090100000-a3ccf75dc5cacdd462a8	2020-07-21	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-014j-2940000000-5e70f58c1f6619c74596	2015-09-14	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0005-7900000000-67299c05b993067eaee5	2015-09-14	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0005-9200000000-303ff032b1dd45390bac	2015-09-14	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-00di-9320000000-41ec442dafa3cc090e2d	2015-09-15	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-004i-9100000000-5d0fcbc94e864a9d2006	2015-09-15	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-004i-9000000000-2ee0f7b4883b35fcb552	2015-09-15	View Spectrum