ContaminantDB: D-Pantothenoyl-L-cysteine

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

Record Information

Version

1.0

Creation Date

2016-05-26 07:20:50 UTC

Update Date

2016-11-09 01:21:28 UTC

Accession Number

CHEM036268

Identification

Common Name

D-Pantothenoyl-L-cysteine

Class

Small Molecule

Description

D-Pantothenoyl-L-cysteine belongs to the class of organic compounds known as hybrid peptides. Hybrid peptides are compounds containing at least two different types of amino acids (alpha, beta, gamma, delta) linked to each other through a peptide bond. D-Pantothenoyl-L-cysteine is possibly soluble (in water) and an extremely weak basic (essentially neutral) compound (based on its pKa). D-Pantothenoyl-L-cysteine exists in all living organisms, ranging from bacteria to humans. D-Pantothenoyl-L-cysteine can be converted into 4'-phosphopantothenoylcysteine; which is mediated by the enzyme pantothenate kinase 1. In cattle, D-pantothenoyl-L-cysteine 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
N-((R)-Pantothenoyl)-L-cysteine	ChEBI
N-Pantothenoylcysteine	Kegg
N-Pantothenoylcystein	HMDB

Chemical Formula

C₁₂H₂₂N₂O₆S

Average Molecular Mass

322.378 g/mol

Monoisotopic Mass

322.120 g/mol

CAS Registry Number

Not Available

IUPAC Name

(2R)-2-{3-[(2R)-2,4-dihydroxy-3,3-dimethylbutanamido]propanamido}-3-sulfanylpropanoic acid

Traditional Name

(2R)-2-{3-[(2R)-2,4-dihydroxy-3,3-dimethylbutanamido]propanamido}-3-sulfanylpropanoic acid

SMILES

CC(C)(CO)[C@@H](O)C(=O)NCCC(=O)N[C@@H](CS)C(O)=O

InChI Identifier

InChI=1S/C12H22N2O6S/c1-12(2,6-15)9(17)10(18)13-4-3-8(16)14-7(5-21)11(19)20/h7,9,15,17,21H,3-6H2,1-2H3,(H,13,18)(H,14,16)(H,19,20)/t7-,9-/m0/s1

InChI Key

QSYCTARXWYLMOF-CBAPKCEASA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as hybrid peptides. Hybrid peptides are compounds containing at least two different types of amino acids (alpha, beta, gamma, delta) linked to each other through a peptide bond.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Peptidomimetics

Sub Class

Hybrid peptides

Direct Parent

Hybrid peptides

Alternative Parents

Substituents

Hybrid peptide
N-acyl-alpha-amino acid
N-acyl-alpha amino acid or derivatives
N-acyl-l-alpha-amino acid
Cysteine or derivatives
Beta amino acid or derivatives
Alpha-amino acid or derivatives
Fatty amide
Monosaccharide
N-acyl-amine
Fatty acyl
Secondary carboxylic acid amide
Secondary alcohol
Carboxamide group
Carboxylic acid derivative
Carboxylic acid
Alkylthiol
Monocarboxylic acid or derivatives
Organic nitrogen compound
Organopnictogen compound
Alcohol
Organic oxide
Hydrocarbon derivative
Organonitrogen compound
Carbonyl group
Organic oxygen compound
Primary alcohol
Organooxygen compound
Organosulfur compound
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

L-cysteine derivative (CHEBI:18416 )

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	0.5 g/L	ALOGPS
logP	-0.7	ALOGPS
logP	-1.8	ChemAxon
logS	-2.8	ALOGPS
pKa (Strongest Acidic)	3.48	ChemAxon
pKa (Strongest Basic)	-2	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	135.96 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	76.53 m³·mol⁻¹	ChemAxon
Polarizability	32.2 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	splash10-0uk9-6931000000-1ff79a87bb5d68b86a7a	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (3 TMS) - 70eV, Positive	splash10-00di-6934240000-a68d9ecdade43ddbdff8	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 LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-05fr-1937000000-554b650bf87d2950daa8	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0kou-4911000000-0af94c33dbb350edcea6	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-00di-8900000000-a36735225b47636cd7cb	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-00di-3598000000-29c450146ff75faa2aa0	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0ab9-6971000000-b4be5af001097dfff94c	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-00di-9600000000-8ecde22009211664336f	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-00di-0109000000-441198db040b055e9e10	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0596-1912000000-b32a056115d8990b657f	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-00di-6900000000-36870cbd66ac4adfa84e	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-00di-0409000000-b7fbc6f7034121ae2073	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-00dl-4944000000-fd8a4fcca6cc1be29805	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-01wf-9500000000-157bcba6f56ab54bc08e	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

Toxicity Profile

Route of Exposure

Not Available

Mechanism of Toxicity

Not Available

Metabolism

Not Available

Toxicity Values

Not Available

Lethal Dose

Not Available

Carcinogenicity (IARC Classification)

Not Available

Uses/Sources

Not Available

Minimum Risk Level

Not Available

Health Effects

Not Available

Symptoms

Not Available

Treatment

Not Available

Concentrations

Not Available

External Links

DrugBank ID

Not Available

HMDB ID

HMDB0006834

FooDB ID

FDB024110

Phenol Explorer ID

Not Available

KNApSAcK ID

Not Available

BiGG ID

Not Available

BioCyc ID

Not Available

METLIN ID

Not Available

PDB ID

Not Available

Wikipedia Link

Not Available

Chemspider ID

ChEBI ID

PubChem Compound ID

Kegg Compound ID

YMDB ID

Not Available

ECMDB ID

ECMDB06834

References

Synthesis Reference

Not Available

MSDS

Not Available

General References

Not Available

D-Pantothenoyl-L-cysteine (CHEM036268)

Structure for CHEM036268: D-Pantothenoyl-L-cysteine