ContaminantDB: Pantetheine 4'-phosphate

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

Record Information

Version

1.0

Creation Date

2016-05-26 05:34:43 UTC

Update Date

2016-11-09 01:21:16 UTC

Accession Number

CHEM035210

Identification

Common Name

Pantetheine 4'-phosphate

Class

Small Molecule

Description

Pantetheine 4'-phosphate, also known as Pantetheine 4'-phosphate or PSH-4'-p, belongs to the class of organic compounds known as monoalkyl phosphates. These are organic compounds containing a phosphate group that is linked to exactly one alkyl chain. Pantetheine 4'-phosphate is possibly soluble (in water) and an extremely weak basic (essentially neutral) compound (based on its pKa). Pantetheine 4'-phosphate exists in all living species, ranging from bacteria to humans. Pantetheine 4'-phosphate participates in a number of enzymatic reactions, within cattle. In particular, Pantetheine 4'-phosphate can be biosynthesized from pantetheine through the action of the enzyme pantothenate kinase 1. In addition, Pantetheine 4'-phosphate can be biosynthesized from 4'-phosphopantothenoylcysteine through its interaction with the enzyme phosphopantothenoylcysteine decarboxylase. In cattle, pantetheine 4'-phosphate is involved in the metabolic pathway called pantothenate and CoA biosynthesis pathway.

Contaminant Sources

FooDB Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
4'-Phosphopantetheine	ChEBI
Pantotheine-4'-phosphate	ChEBI
Phosphopantetheine	ChEBI
PSH-4'-p	ChEBI
Pantotheine-4'-phosphoric acid	Generator
Pantetheine 4'-phosphoric acid	Generator
4'-Phosphopantotheine	HMDB
D-Pantetheine 4'-phosphate	HMDB
Phospho-pantotheine	HMDB
Pantetheine-4'-phosphate	MeSH

Chemical Formula

C₁₁H₂₃N₂O₇PS

Average Molecular Mass

358.348 g/mol

Monoisotopic Mass

358.096 g/mol

CAS Registry Number

2226-71-3

IUPAC Name

[3-hydroxy-2,2-dimethyl-3-({2-[(2-sulfanylethyl)carbamoyl]ethyl}carbamoyl)propoxy]phosphonic acid

Traditional Name

pantetheine 4'-phosphate

SMILES

CC(C)(COP(O)(O)=O)C(O)C(=O)NCCC(=O)NCCS

InChI Identifier

InChI=1S/C11H23N2O7PS/c1-11(2,7-20-21(17,18)19)9(15)10(16)13-4-3-8(14)12-5-6-22/h9,15,22H,3-7H2,1-2H3,(H,12,14)(H,13,16)(H2,17,18,19)

InChI Key

JDMUPRLRUUMCTL-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as monoalkyl phosphates. These are organic compounds containing a phosphate group that is linked to exactly one alkyl chain.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Organic phosphoric acids and derivatives

Sub Class

Phosphate esters

Direct Parent

Monoalkyl phosphates

Alternative Parents

Substituents

Monoalkyl phosphate
Secondary alcohol
Alkylthiol
Carboximidic acid
Carboximidic acid derivative
Propargyl-type 1,3-dipolar organic compound
Organic 1,3-dipolar compound
Organic oxygen compound
Organic nitrogen compound
Organosulfur compound
Organooxygen compound
Organonitrogen compound
Alcohol
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

phosphopantetheine (CHEBI:16858 )

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	0.38 g/L	ALOGPS
logP	-0.71	ALOGPS
logP	-1.7	ChemAxon
logS	-3	ALOGPS
pKa (Strongest Acidic)	1.79	ChemAxon
pKa (Strongest Basic)	-1.5	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	145.19 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	81.58 m³·mol⁻¹	ChemAxon
Polarizability	34.28 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	No	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	splash10-000t-7921000000-38919c105245ede94f57	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positive	splash10-00fr-9633000000-e3c273cefb49d43405b0	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-08ir-7695000000-0ee6ed099c01445060c3	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-01u0-9540000000-9e756a71b573d020fa6e	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-03nc-9300000000-d292b023d1133331f546	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-054k-9225000000-72a847152c51b3a3daa2	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-004i-9200000000-f29815698df8b18a410a	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-004i-9000000000-653db2061d8b7bf264f2	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