Showing metabocard for D-Pantethine (BMDB0003828)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-09-30 23:06:12 UTC
Update Date2020-04-22 15:12:47 UTC
BMDB IDBMDB0003828
Secondary Accession Numbers
  • BMDB03828
Metabolite Identification
Common NameD-Pantethine
DescriptionPantethine, also known as pantetina or pantomin, belongs to the class of organic compounds known as beta amino acids and derivatives. These are amino acids having a (-NH2) group attached to the beta carbon atom. Based on a literature review a significant number of articles have been published on Pantethine.
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
(R-(R*,r*))-N,n'-(dithiobis(ethyleneimino(3-oxopropane-3,1-diyl)))bis(2,4-dihydroxy-3,3-dimethylbutyramide)ChEBI
Bis(pantothenamidoethyl) disulfideChEBI
D-Bis(N-pantothenyl-beta-aminoethyl) disulfideChEBI
D-PantethineChEBI
N-[2-[2-[2-[3-[(2,4-Dihydroxy-3,3-dimethyl-butanoyl)amino]propanoylamino]ethyldisulfanyl]ethylcarbamoyl]ethyl]-2,4-dihydroxy-3,3-dimethyl-butanamideChEBI
PantetinaChEBI
PantominChEBI
Bis(pantothenamidoethyl) disulphideGenerator
D-Bis(N-pantothenyl-b-aminoethyl) disulfideGenerator
D-Bis(N-pantothenyl-b-aminoethyl) disulphideGenerator
D-Bis(N-pantothenyl-beta-aminoethyl) disulphideGenerator
D-Bis(N-pantothenyl-β-aminoethyl) disulfideGenerator
D-Bis(N-pantothenyl-β-aminoethyl) disulphideGenerator
N-[2-[2-[2-[3-[(2,4-Dihydroxy-3,3-dimethyl-butanoyl)amino]propanoylamino]ethyldisulphanyl]ethylcarbamoyl]ethyl]-2,4-dihydroxy-3,3-dimethyl-butanamideGenerator
LipodelMeSH
LiponetMeSH
ObliterolMeSH
Pantethine, (D)-(+)-isomerMeSH
Pantethine, 14C-labeled CPDMeSH
PantethineHMDB
PantosinHMDB
Chemical FormulaC22H42N4O8S2
Average Molecular Weight554.721
Monoisotopic Molecular Weight554.24440572
IUPAC Name(2R)-N-[2-({2-[(2-{3-[(2R)-2,4-dihydroxy-3,3-dimethylbutanamido]propanamido}ethyl)disulfanyl]ethyl}carbamoyl)ethyl]-2,4-dihydroxy-3,3-dimethylbutanamide
Traditional Namepantethine
CAS Registry Number16816-67-4
SMILES
CC(C)(CO)[C@@H](O)C(=O)NCCC(=O)NCCSSCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)CO
InChI Identifier
InChI=1S/C22H42N4O8S2/c1-21(2,13-27)17(31)19(33)25-7-5-15(29)23-9-11-35-36-12-10-24-16(30)6-8-26-20(34)18(32)22(3,4)14-28/h17-18,27-28,31-32H,5-14H2,1-4H3,(H,23,29)(H,24,30)(H,25,33)(H,26,34)/t17-,18-/m0/s1
InChI KeyDJWYOLJPSHDSAL-ROUUACIJSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as beta amino acids and derivatives. These are amino acids having a (-NH2) group attached to the beta carbon atom.
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassCarboxylic acids and derivatives
Sub ClassAmino acids, peptides, and analogues
Direct ParentBeta amino acids and derivatives
Alternative Parents
Substituents
  • Beta amino acid or derivatives
  • Fatty amide
  • Monosaccharide
  • N-acyl-amine
  • Fatty acyl
  • Carboxamide group
  • Organic disulfide
  • Secondary alcohol
  • Secondary carboxylic acid amide
  • Dialkyldisulfide
  • Sulfenyl compound
  • Primary alcohol
  • Organosulfur compound
  • Organooxygen compound
  • Organonitrogen compound
  • Organopnictogen compound
  • Organic nitrogen compound
  • Alcohol
  • Organic oxide
  • Hydrocarbon derivative
  • Carbonyl group
  • Organic oxygen compound
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
Ontology
StatusExpected but not Quantified
Origin
  • Endogenous
BiofunctionNot Available
ApplicationNot Available
Cellular locations
  • Cytoplasm
Physical Properties
StateSolid
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP-0.25ALOGPS
logP-3.4ChemAxon
logS-3.7ALOGPS
pKa (Strongest Acidic)12.38ChemAxon
pKa (Strongest Basic)-2.8ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count8ChemAxon
Hydrogen Donor Count8ChemAxon
Polar Surface Area197.32 ŲChemAxon
Rotatable Bond Count19ChemAxon
Refractivity139.83 m³·mol⁻¹ChemAxon
Polarizability59.42 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectra
Biological Properties
Cellular Locations
  • Cytoplasm
Biospecimen LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
HMDB IDHMDB0003828
DrugBank IDDB11190
Phenol Explorer Compound IDNot Available
FooDB IDFDB023231
KNApSAcK IDNot Available
Chemspider ID398402
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkPantethine
METLIN IDNot Available
PubChem Compound452306
PDB IDNot Available
ChEBI ID31959
References
Synthesis ReferenceKopelevich, V. M.; Gunar, V. I. Methods for obtaining D-pantethine. Eksperimental'naya Meditsina (Riga) (1991), 27 128-31.
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available