R-4'-phosphopantothenoyl-L-cysteine (CHEM042388)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-27 02:01:24 UTC
Update Date2016-11-09 01:22:40 UTC
Accession NumberCHEM042388
Identification
Common NameR-4'-phosphopantothenoyl-L-cysteine
ClassSmall Molecule
DescriptionNot Available
Contaminant Sources
  • FooDB Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
2-[(3-{[2-hydroxy-3,3-dimethyl-1-oxido-4-(phosphonooxy)butylidene]amino}-1-oxidopropylidene)amino]-3-sulfanylpropanoic acidGenerator
2-[(3-{[2-hydroxy-3,3-dimethyl-1-oxido-4-(phosphonooxy)butylidene]amino}-1-oxidopropylidene)amino]-3-sulphanylpropanoateGenerator
2-[(3-{[2-hydroxy-3,3-dimethyl-1-oxido-4-(phosphonooxy)butylidene]amino}-1-oxidopropylidene)amino]-3-sulphanylpropanoic acidGenerator
Chemical FormulaC12H20N2O9PS
Average Molecular Mass399.330 g/mol
Monoisotopic Mass399.064 g/mol
CAS Registry NumberNot Available
IUPAC Name2-{3-[2-hydroxy-3,3-dimethyl-4-(phosphonatooxy)butanamido]propanamido}-3-sulfanylpropanoate
Traditional Name2-{3-[2-hydroxy-3,3-dimethyl-4-(phosphonatooxy)butanamido]propanamido}-3-sulfanylpropanoate
SMILESCC(C)(COP([O-])([O-])=O)C(O)C(=O)NCCC(=O)NC(CS)C([O-])=O
InChI IdentifierInChI=1S/C12H23N2O9PS/c1-12(2,6-23-24(20,21)22)9(16)10(17)13-4-3-8(15)14-7(5-25)11(18)19/h7,9,16,25H,3-6H2,1-2H3,(H,13,17)(H,14,15)(H,18,19)(H2,20,21,22)/p-3
InChI KeyXQYALQVLCNHCFT-UHFFFAOYSA-K
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.
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
  • Cysteine or derivatives
  • Beta amino acid or derivatives
  • Alpha-amino acid or derivatives
  • Fatty amide
  • Fatty acyl
  • Monosaccharide
  • Alkyl phosphate
  • Phosphoric acid ester
  • N-acyl-amine
  • Organic phosphoric acid derivative
  • Carboxamide group
  • Secondary carboxylic acid amide
  • Secondary alcohol
  • Alkylthiol
  • Carboxylic acid derivative
  • Carboxylic acid
  • Monocarboxylic acid or derivatives
  • Organic nitrogen compound
  • Hydrocarbon derivative
  • Organic oxide
  • Alcohol
  • Organopnictogen compound
  • Carbonyl group
  • Organic oxygen compound
  • Organosulfur compound
  • Organooxygen compound
  • Organonitrogen compound
  • Organic anion
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
Biological Properties
StatusDetected and Not Quantified
OriginNot Available
Cellular LocationsNot Available
Biofluid LocationsNot Available
Tissue LocationsNot Available
PathwaysNot Available
ApplicationsNot Available
Biological RolesNot Available
Chemical RolesNot Available
Physical Properties
StateNot Available
AppearanceNot Available
Experimental Properties
PropertyValue
Melting PointNot Available
Boiling PointNot Available
SolubilityNot Available
Predicted Properties
PropertyValueSource
Water Solubility3.13 g/LALOGPS
logP-0.14ALOGPS
logP-2ChemAxon
logS-2.2ALOGPS
pKa (Strongest Acidic)1.78ChemAxon
pKa (Strongest Basic)-3.8ChemAxon
Physiological Charge-3ChemAxon
Hydrogen Acceptor Count8ChemAxon
Hydrogen Donor Count4ChemAxon
Polar Surface Area190.98 ŲChemAxon
Rotatable Bond Count11ChemAxon
Refractivity96 m³·mol⁻¹ChemAxon
Polarizability36.11 ųChemAxon
Number of Rings0ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
SpectraNot Available
Toxicity Profile
Route of ExposureNot Available
Mechanism of ToxicityNot Available
MetabolismNot Available
Toxicity ValuesNot Available
Lethal DoseNot Available
Carcinogenicity (IARC Classification)Not Available
Uses/SourcesNot Available
Minimum Risk LevelNot Available
Health EffectsNot Available
SymptomsNot Available
TreatmentNot Available
Concentrations
Not Available
DrugBank IDNot Available
HMDB IDHMDB0304473
FooDB IDFDB031144
Phenol Explorer IDNot Available
KNApSAcK IDNot Available
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkNot Available
Chemspider ID24785136
ChEBI IDNot Available
PubChem Compound IDNot Available
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available