Bovine Metabolome Database: Showing metabocard for 1-Deoxy-D-xylulose 5-phosphate (BMDB0001213)

Identification Taxonomy Physical properties Pathways Spectra Concentrations Links References XML

Record Information

Version

1.0

Creation Date

2016-09-30 22:42:40 UTC

Update Date

2020-04-22 15:07:10 UTC

BMDB ID

BMDB0001213

Secondary Accession Numbers

BMDB01213

Metabolite Identification

Common Name

1-Deoxy-D-xylulose 5-phosphate

Description

1-Deoxy-D-xylulose 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. 1-Deoxy-D-xylulose 5-phosphate exists in all living species, ranging from bacteria to plants to humans. Based on a literature review a significant number of articles have been published on 1-Deoxy-D-xylulose 5-phosphate.

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 Weight

214.1104

Monoisotopic Molecular Weight

214.024239218

IUPAC Name

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

Traditional Name

1-deoxy-D-xylulose-5-phosphate

CAS Registry Number

190079-18-6

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 )

Ontology

Status

Expected but not Quantified

Origin

Endogenous

Exogenous

Biofunction

Not Available

Application

Not Available

Cellular locations

Cytoplasm

Physical Properties

State

Solid

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
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	Yes	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Spectra

Spectrum Type	Description	Splash Key
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-0007-9500000000-8bdb536a3dd0ef5e39ff	View in MoNA
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (2 TMS) - 70eV, Positive	splash10-03dj-7591000000-ee5996fd8cd465a4edc0	View in MoNA
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	View in JSpectraViewer
LC-MS/MS	LC-MS/MS Spectrum - QTOF 3V, negative	splash10-01ot-9270000000-b40ebd2ce0f33b3f693e	View in MoNA
LC-MS/MS	LC-MS/MS Spectrum - QTOF 4V, negative	splash10-01ot-9260000000-313f108a7d35cb99b162	View in MoNA
LC-MS/MS	LC-MS/MS Spectrum - QTOF 5V, negative	splash10-01ot-9240000000-f72fd1d5f497f6d989ef	View in MoNA
LC-MS/MS	LC-MS/MS Spectrum - QTOF 7V, negative	splash10-0002-9210000000-d382f418d8862323dc75	View in MoNA
LC-MS/MS	LC-MS/MS Spectrum - QTOF 10V, negative	splash10-0002-9200000000-a6b735cea549110efe42	View in MoNA
LC-MS/MS	LC-MS/MS Spectrum - QTOF 15V, negative	splash10-002b-9100000000-9742f6b19565894a0d8b	View in MoNA
LC-MS/MS	LC-MS/MS Spectrum - QTOF 17V, negative	splash10-002b-9100000000-bd325d267b7e6b71673e	View in MoNA
LC-MS/MS	LC-MS/MS Spectrum - QTOF 20V, negative	splash10-004j-9000000000-f1c6ab4253b684831592	View in MoNA
LC-MS/MS	LC-MS/MS Spectrum - QTOF 23V, negative	splash10-004i-9000000000-a6e482b3b78021124eba	View in MoNA
LC-MS/MS	LC-MS/MS Spectrum - QTOF 25V, negative	splash10-004i-9000000000-4334bb5f5a870626df31	View in MoNA
LC-MS/MS	LC-MS/MS Spectrum - QTOF 27V, negative	splash10-004i-9000000000-98754795005ce7805b4e	View in MoNA
LC-MS/MS	LC-MS/MS Spectrum - QTOF 30V, negative	splash10-004i-9000000000-b0d36103ede8b31d7943	View in MoNA
LC-MS/MS	LC-MS/MS Spectrum - QTOF 33V, negative	splash10-004i-9000000000-f0ffb61356bcf5c5199c	View in MoNA
LC-MS/MS	LC-MS/MS Spectrum - QTOF 35V, negative	splash10-004i-9000000000-ff08b6632b019189148b	View in MoNA
LC-MS/MS	LC-MS/MS Spectrum - QTOF 40V, negative	splash10-004i-9000000000-be768ed2b60441a509e0	View in MoNA
LC-MS/MS	LC-MS/MS Spectrum - QTOF 45V, negative	splash10-004i-9000000000-7ad3b32caec174e842b1	View in MoNA
LC-MS/MS	LC-MS/MS Spectrum - QTOF 4V, negative	splash10-03fr-1090600000-cf9d96109f22ac8ed380	View in MoNA
LC-MS/MS	LC-MS/MS Spectrum - QTOF 5V, negative	splash10-03di-1090400000-aaf200bf4025563ede89	View in MoNA
LC-MS/MS	LC-MS/MS Spectrum - QTOF 7V, negative	splash10-03di-1090100000-a3ccf75dc5cacdd462a8	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-014j-2940000000-5e70f58c1f6619c74596	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0005-7900000000-67299c05b993067eaee5	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0005-9200000000-303ff032b1dd45390bac	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-00di-9320000000-41ec442dafa3cc090e2d	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-004i-9100000000-5d0fcbc94e864a9d2006	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-004i-9000000000-2ee0f7b4883b35fcb552	View in MoNA
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Not Available	View in JSpectraViewer
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Not Available	View in JSpectraViewer
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Not Available	View in JSpectraViewer
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Not Available	View in JSpectraViewer
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Not Available	View in JSpectraViewer
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Not Available	View in JSpectraViewer
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Not Available	View in JSpectraViewer
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Not Available	View in JSpectraViewer
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Not Available	View in JSpectraViewer
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Not Available	View in JSpectraViewer
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Not Available	View in JSpectraViewer
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Not Available	View in JSpectraViewer
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Not Available	View in JSpectraViewer
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Not Available	View in JSpectraViewer
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Not Available	View in JSpectraViewer
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Not Available	View in JSpectraViewer
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Not Available	View in JSpectraViewer
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Not Available	View in JSpectraViewer
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	Not Available	View in JSpectraViewer
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	Not Available	View in JSpectraViewer

Biological Properties

Cellular Locations

Cytoplasm

Biospecimen Locations

Not Available

Pathways

Not Available

Name	SMPDB/Pathwhiz	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

External Links

HMDB ID

HMDB0001213

DrugBank ID

DB02496

Phenol Explorer Compound ID

Not Available

FooDB ID

KNApSAcK ID

Chemspider ID

KEGG Compound ID

BioCyc ID

BiGG ID

Not Available

Wikipedia Link

1-Deoxy-D-xylulose 5-phosphate

METLIN ID

6085

PubChem Compound

443201

PDB ID

Not Available

ChEBI ID

16493

References

Synthesis Reference

Blagg, Brian S. J.; Poulter, C. Dale. Synthesis of 1-Deoxy-D-xylulose and 1-Deoxy-D-xylulose-5-phosphate. Journal of Organic Chemistry (1999), 64(5), 1508-1511.

Material Safety Data Sheet (MSDS)

Not Available

General References

Not Available

Showing metabocard for 1-Deoxy-D-xylulose 5-phosphate (BMDB0001213)

Structure for BMDB0001213 (1-Deoxy-D-xylulose 5-phosphate)