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Showing Compound Pantetheine (FDB023172)

Record Information
Version1.0
Creation date2011-09-21 00:25:43 UTC
Update date2015-07-21 06:57:33 UTC
Primary IDFDB023172
Secondary Accession NumbersNot Available
Chemical Information
FooDB NamePantetheine
DescriptionPantetheine is the mercaptoethyl conjugated amide analogue of pantothenic acid (Vitamin B5). The dimer of this compound, pantethine is more commonly known, and is considered to be a more potent form of vitamin B5 than pantothenic acid. Pantetheine is an intermediate in the production of Coenzyme A by the body. An intermediate in the pathway of coenzyme A formation in mammalian liver and some microorganisms. [HMDB]
CAS Number496-65-1
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
SynonymSource
(R)-PantetheineHMDB
D-PantetheineHMDB
Lactobacillus bulgaricus factorHMDB
LBFHMDB
PantotheineHMDB
pantotheinehmdb
Predicted Properties
PropertyValueSource
Water Solubility0.41 g/LALOGPS
logP-0.1ALOGPS
logP-1.5ChemAxon
logS-2.8ALOGPS
pKa (Strongest Acidic)10.07ChemAxon
pKa (Strongest Basic)-1.5ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count5ChemAxon
Polar Surface Area98.66 ŲChemAxon
Rotatable Bond Count8ChemAxon
Refractivity70.7 m³·mol⁻¹ChemAxon
Polarizability29.33 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC11H22N2O4S
IUPAC name2,4-dihydroxy-3,3-dimethyl-N-{2-[(2-sulfanylethyl)carbamoyl]ethyl}butanamide
InChI IdentifierInChI=1S/C11H22N2O4S/c1-11(2,7-14)9(16)10(17)13-4-3-8(15)12-5-6-18/h9,14,16,18H,3-7H2,1-2H3,(H,12,15)(H,13,17)
InChI KeyZNXZGRMVNNHPCA-UHFFFAOYSA-N
Isomeric SMILESCC(C)(CO)C(O)C(=O)NCCC(=O)NCCS
Average Molecular Weight278.368
Monoisotopic Molecular Weight278.130027892
Classification
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
  • Secondary alcohol
  • Secondary carboxylic acid amide
  • Alkylthiol
  • Primary alcohol
  • Organosulfur compound
  • Organooxygen compound
  • Organonitrogen compound
  • Organic oxide
  • Organopnictogen compound
  • Organic oxygen compound
  • Alcohol
  • Carbonyl group
  • Organic nitrogen compound
  • Hydrocarbon derivative
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
Ontology
Disposition

Biological location:

Source:

Physico-Chemical Properties
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-MSPantetheine, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-0irr-9850000000-e4fcca3c68a52e72a3daSpectrum
Predicted GC-MSPantetheine, 2 TMS, Predicted GC-MS Spectrum - 70eV, Positivesplash10-00di-9522200000-170f850fbccf97bf4dfbSpectrum
Predicted GC-MSPantetheine, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-01t9-5690000000-a5cb9d4433d26f7a2ac02015-09-14View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-01t9-9410000000-895050a718b98df8818e2015-09-14View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0hbc-9200000000-c3a563dd190af4f152522015-09-14View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-004i-2390000000-5ca6485cda20e56cabaf2015-09-15View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-03ka-6950000000-b90e9c6f3732fa15365a2015-09-15View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-00fr-9300000000-12baf4bf4d07fb8992b42015-09-15View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-004i-0190000000-74102e0d21631b5f176c2021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0002-2900000000-8b6fdd5f7342396d976f2021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-00kg-8910000000-5a7f4294d5361d3252db2021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-004i-0290000000-e6596ba35ea7b2d6a1bb2021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-004j-6930000000-cd8c5ecad3eccc49fbb72021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-004i-9400000000-9b89efff76cf7f21adb42021-09-22View Spectrum
NMRNot Available
ChemSpider ID466
ChEMBL IDNot Available
KEGG Compound IDC00831
Pubchem Compound ID479
Pubchem Substance IDNot Available
ChEBI ID16753
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB03426
CRC / DFC (Dictionary of Food Compounds) IDNot Available
EAFUS IDNot Available
Dr. Duke IDNot Available
BIGG ID36144
KNApSAcK IDNot Available
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet IDNot Available
GoodScent IDNot Available
SuperScent IDNot Available
Wikipedia IDPantetheine
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
PantetheinaseVNN1O95497
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