Record Information
Version1.0
Creation date2011-09-21 00:40:01 UTC
Update date2015-07-21 06:58:00 UTC
Primary IDFDB024110
Secondary Accession NumbersNot Available
Chemical Information
FooDB NameD-Pantothenoyl-L-cysteine
DescriptionD-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 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.
CAS NumberNot Available
Structure
Thumb
Synonyms
SynonymSource
N-((R)-Pantothenoyl)-L-cysteineChEBI
N-PantothenoylcysteineKegg
N-PantothenoylcysteinHMDB
Predicted Properties
PropertyValueSource
Water Solubility0.5 g/LALOGPS
logP-0.7ALOGPS
logP-1.8ChemAxon
logS-2.8ALOGPS
pKa (Strongest Acidic)3.48ChemAxon
pKa (Strongest Basic)-2ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count6ChemAxon
Hydrogen Donor Count6ChemAxon
Polar Surface Area135.96 ŲChemAxon
Rotatable Bond Count9ChemAxon
Refractivity76.53 m³·mol⁻¹ChemAxon
Polarizability32.2 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC12H22N2O6S
IUPAC name(2R)-2-{3-[(2R)-2,4-dihydroxy-3,3-dimethylbutanamido]propanamido}-3-sulfanylpropanoic acid
InChI IdentifierInChI=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 KeyQSYCTARXWYLMOF-CBAPKCEASA-N
Isomeric SMILESCC(C)(CO)[C@@H](O)C(=O)NCCC(=O)N[C@@H](CS)C(O)=O
Average Molecular Weight322.378
Monoisotopic Molecular Weight322.119857136
Classification
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.
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassPeptidomimetics
Sub ClassHybrid peptides
Direct ParentHybrid 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 FrameworkAliphatic acyclic compounds
External Descriptors
Ontology
Disposition

Source:

Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateSolid
Physical DescriptionNot Available
Mass CompositionNot Available
Melting PointNot Available
Boiling PointNot Available
Experimental Water SolubilityNot Available
Experimental logPNot Available
Experimental pKaNot Available
Isoelectric pointNot Available
ChargeNot Available
Optical RotationNot Available
Spectroscopic UV DataNot Available
DensityNot Available
Refractive IndexNot Available
Spectra
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
Predicted GC-MSD-Pantothenoyl-L-cysteine, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-0uk9-6931000000-1ff79a87bb5d68b86a7aSpectrum
Predicted GC-MSD-Pantothenoyl-L-cysteine, 3 TMS, Predicted GC-MS Spectrum - 70eV, Positivesplash10-00di-6934240000-a68d9ecdade43ddbdff8Spectrum
Predicted GC-MSD-Pantothenoyl-L-cysteine, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSD-Pantothenoyl-L-cysteine, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-05fr-1937000000-554b650bf87d2950daa8Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0kou-4911000000-0af94c33dbb350edcea6Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-00di-8900000000-a36735225b47636cd7cbSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-00di-3598000000-29c450146ff75faa2aa0Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0ab9-6971000000-b4be5af001097dfff94cSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-00di-9600000000-8ecde22009211664336fSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00di-0109000000-441198db040b055e9e10Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0596-1912000000-b32a056115d8990b657fSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-00di-6900000000-36870cbd66ac4adfa84eSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-00di-0409000000-b7fbc6f7034121ae2073Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-00dl-4944000000-fd8a4fcca6cc1be29805Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-01wf-9500000000-157bcba6f56ab54bc08eSpectrum
NMRNot Available
ChemSpider ID389202
ChEMBL IDNot Available
KEGG Compound IDC04079
Pubchem Compound ID440217
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB06834
CRC / DFC (Dictionary of Food Compounds) IDNot Available
EAFUS IDNot Available
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet IDNot Available
GoodScent IDNot Available
SuperScent IDNot Available
Wikipedia IDNot Available
Phenol-Explorer Metabolite IDNot Available
Duplicate IDSNot Available
Old DFC IDSNot Available
Associated Foods
FoodContent Range AverageReference
FoodReference
Biological Effects and Interactions
Health Effects / BioactivitiesNot Available
Enzymes
NameGene NameUniProt ID
Pantothenate kinase 4PANK4Q9NVE7
Pantothenate kinase 1PANK1Q8TE04
Pantothenate kinase 3PANK3Q9H999
Pathways
NameSMPDB LinkKEGG Link
Pantothenate and CoA BiosynthesisSMP00027 map00770
MetabolismNot Available
BiosynthesisNot Available
Organoleptic Properties
FlavoursNot Available
Files
MSDSNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference