Record Information
Version1.0
Creation date2020-04-20 17:32:40 UTC
Update date2020-04-21 18:02:28 UTC
Primary IDFDB112183
Secondary Accession NumbersNot Available
Chemical Information
FooDB NamePantothenol
DescriptionPantothenol, also known as DL-panthenol, belongs to the class of organic compounds known as n-acyl amines. N-acyl amines are compounds containing a fatty acid moiety linked to an amine group through an ester linkage. Based on a literature review very few articles have been published on Pantothenol.
CAS NumberNot Available
Structure
Thumb
Synonyms
SynonymSource
DL-PanthenolKegg
(+)-PanthenolHMDB
(+-)-Pantothenyl alcoholHMDB
(R)-2,4-Dihydroxy-N-(3-hydroxypropyl)-3,3-dimethylbutanamideHMDB
2,4-Dihydroxy-N-(3-hydroxypropyl)-3,3-dimethylbutanamideHMDB, MeSH
Alcool DL-pantotenilicoHMDB
Alcopan-250HMDB
BepanthenHMDB, MeSH
BepantheneHMDB
BepantolHMDB
Compnent OF ilopan-cholineHMDB
D(+)-PanthenolHMDB
D(+)-Pantothenyl alcoholHMDB
D-(+)-2,4-Dihydroxy-N-(3-hydroxypropyl)-3,3-dimethylbutyramideHMDB
D-(+)-PanthenolHMDB
D-(+)-Pantothenyl alcoholHMDB
D-P-a InjectionHMDB
D-PanthenolHMDB, MeSH
D-Panthenol 50HMDB
D-PantothenolHMDB
D-Pantothenyl alcoholHMDB
DexpantenolHMDB
DexpanthenolHMDB, MeSH
DexpanthenolumHMDB
dextro Pantothenyl alcoholHMDB
DL-PantothenolHMDB
DL-Pantothenyl alcoholHMDB
Fancol DLHMDB
IlopanHMDB, MeSH
IntrapanHMDB
MotilynHMDB
N-Pantoyl-3-propanolamineHMDB
N-Pantoyl-propanolamineHMDB
PanadonHMDB
PantenolHMDB
PantenoloHMDB
PantenylHMDB
PanthenolumHMDB
PanthodermHMDB, MeSH
PantolHMDB
Pantothenyl alcoholHMDB
PantothenylolHMDB
PenthenolHMDB
Provitamin bHMDB
Provitamin b5HMDB
SynapanHMDB
ThenaltonHMDB
UrupanHMDB, MeSH
VaritanHMDB
ZentinicHMDB
Jones brand OF dexpanthenolMeSH, HMDB
Panthenol jenapharmMeSH, HMDB
Repa-ophtalMeSH, HMDB
Roche consumer health brand OF dexpanthenolMeSH, HMDB
Ucee DMeSH, HMDB
Bioglan brand OF dexpanthenolMeSH, HMDB
Braun brand OF dexpanthenolMeSH, HMDB
Cassella-med brand OF dexpanthenolMeSH, HMDB
Febena brand OF dexpanthenolMeSH, HMDB
Jenapharm brand OF dexpanthenolMeSH, HMDB
Lichtenstein brand OF dexpanthenolMeSH, HMDB
Otriven dexpanthenolMeSH, HMDB
Pan rhinolMeSH, HMDB
Pan-ophtalMeSH, HMDB
Panthenol lawMeSH, HMDB
PanthogenatMeSH, HMDB
Wund- und heilsalbe lawMeSH, HMDB
Azupharma brand OF dexpanthenolMeSH, HMDB
CorneregelMeSH, HMDB
Dermapharm brand OF dexpanthenolMeSH, HMDB
Dexpanthenol heumannMeSH, HMDB
Heumann brand OF dexpanthenolMeSH, HMDB
Merck brand OF dexpanthenolMeSH, HMDB
NasicurMeSH, HMDB
Panthenol lichtensteinMeSH, HMDB
RhinoclirMeSH, HMDB
Roche nicholas brand OF dexpanthenolMeSH, HMDB
Roche brand OF dexpanthenolMeSH, HMDB
siozwo SANAMeSH, HMDB
Winzer brand OF dexpanthenolMeSH, HMDB
Artesan brand OF dexpanthenolMeSH, HMDB
LAW brand OF dexpanthenolMeSH, HMDB
Mann brand OF dexpanthenolMeSH, HMDB
MaroldermMeSH, HMDB
Merckle brand OF dexpanthenolMeSH, HMDB
NasenSpray ratiopharm panthenolMeSH, HMDB
Novartis brand OF dexpanthenolMeSH, HMDB
Panthenol braunMeSH, HMDB
Panthenol-ratiopharmMeSH, HMDB
Savage brand OF dexpanthenolMeSH, HMDB
CT-Arzneimittel brand OF dexpanthenolMeSH, HMDB
Panthenol von CTMeSH, HMDB
Ratiopharm brand OF dexpanthenolMeSH, HMDB
(+)-2,4-Dihydroxy-N-(3-hydroxypropyl)-3,3-dimethylbutyramideMeSH, HMDB
PanthenolMeSH, HMDB
Predicted Properties
PropertyValueSource
Water Solubility121 g/LALOGPS
logP-1ALOGPS
logP-1.7ChemAxon
logS-0.23ALOGPS
pKa (Strongest Acidic)12.69ChemAxon
pKa (Strongest Basic)-2.4ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count4ChemAxon
Polar Surface Area89.79 ŲChemAxon
Rotatable Bond Count6ChemAxon
Refractivity51.88 m³·mol⁻¹ChemAxon
Polarizability21.87 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC9H19NO4
IUPAC name2,4-dihydroxy-N-(3-hydroxypropyl)-3,3-dimethylbutanamide
InChI IdentifierInChI=1S/C9H19NO4/c1-9(2,6-12)7(13)8(14)10-4-3-5-11/h7,11-13H,3-6H2,1-2H3,(H,10,14)
InChI KeySNPLKNRPJHDVJA-UHFFFAOYSA-N
Isomeric SMILESCC(C)(CO)C(O)C(=O)NCCCO
Average Molecular Weight205.2515
Monoisotopic Molecular Weight205.131408101
Classification
Description Belongs to the class of organic compounds known as n-acyl amines. N-acyl amines are compounds containing a fatty acid moiety linked to an amine group through an ester linkage.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassFatty Acyls
Sub ClassFatty amides
Direct ParentN-acyl amines
Alternative Parents
Substituents
  • Monosaccharide
  • N-acyl-amine
  • Carboxamide group
  • Secondary carboxylic acid amide
  • Secondary alcohol
  • Alkanolamine
  • Carboxylic acid derivative
  • Alcohol
  • Primary alcohol
  • Organooxygen compound
  • Organonitrogen compound
  • Hydrocarbon derivative
  • Organic oxide
  • Organopnictogen compound
  • Organic oxygen compound
  • Carbonyl group
  • Organic nitrogen compound
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
Ontology
OntologyNo ontology term
Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateNot Available
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
GC-MSPantothenol, non-derivatized, GC-MS Spectrumsplash10-0f8a-0911000000-fee05c47b9c7217624f0Spectrum
GC-MSPantothenol, non-derivatized, GC-MS Spectrumsplash10-0uxr-0910000000-a8b75972916320313b23Spectrum
GC-MSPantothenol, non-derivatized, GC-MS Spectrumsplash10-0f8a-0911000000-fee05c47b9c7217624f0Spectrum
GC-MSPantothenol, non-derivatized, GC-MS Spectrumsplash10-0uxr-0910000000-a8b75972916320313b23Spectrum
GC-MSPantothenol, 4 TMS, GC-MS Spectrumsplash10-0f8a-1921000000-f1d6cd175435f0634e26Spectrum
GC-MSPantothenol, 3 TMS, GC-MS Spectrumsplash10-0ar9-0940000000-60184a3322815ca33b8cSpectrum
Predicted GC-MSPantothenol, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-0uk9-9800000000-8d98c51203986eae3367Spectrum
Predicted GC-MSPantothenol, 3 TMS, Predicted GC-MS Spectrum - 70eV, Positivesplash10-0kft-7972300000-9bb70f2e8bb63598a2d7Spectrum
MS/MS
TypeDescriptionSplash KeyView
MS/MSLC-MS/MS Spectrum - LC-ESI-QTOF , negativesplash10-0udi-0290000000-3a41e17463410b272ba9Spectrum
MS/MSLC-MS/MS Spectrum - LC-ESI-QTOF , negativesplash10-0udi-0910000000-f4e5bccdc9f16d066c3cSpectrum
MS/MSLC-MS/MS Spectrum - LC-ESI-QTOF , positivesplash10-0c09-0940000000-957d784682c5b786cb11Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-05g0-9510000000-d2d9fa108eddb07460c9Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-05fr-9300000000-1f91c942e9bdd6b42509Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a4i-9000000000-c8a05e05963f03822948Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0udi-2950000000-1783767ddbab04af52e8Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-00di-5900000000-a70488ad2a04bfe4c1b2Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-00di-9200000000-09e799aa2d7432cd4670Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0udi-3190000000-cf1eb0adc6af33ccd211Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-00dl-9100000000-ecfcc7613f38e3982719Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-00dl-9000000000-78f6619c4d8c33412f62Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0a4i-3390000000-b4edf6f7542e2777ef5fSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a4i-9200000000-7b2930b3e311cd0b08c1Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a4l-9000000000-c9bed78704f02ea6f7eaSpectrum
NMRNot Available
ChemSpider IDNot Available
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound IDNot Available
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDNot Available
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
EnzymesNot Available
PathwaysNot Available
MetabolismNot Available
BiosynthesisNot Available
Organoleptic Properties
FlavoursNot Available
Files
MSDSNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference