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Showing Compound Dexpanthenol (FDB008430)

Record Information
Version1.0
Creation date2010-04-08 22:08:04 UTC
Update date2018-05-29 00:43:32 UTC
Primary IDFDB008430
Secondary Accession NumbersNot Available
Chemical Information
FooDB NameDexpanthenol
DescriptionPanthenol, also known as bepanthen or bepantol, belongs to the class of organic compounds known as secondary alcohols. Secondary alcohols are compounds containing a secondary alcohol functional group, with the general structure HOC(R)(R') (R,R'=alkyl, aryl). Thus, panthenol is considered to be a fatty amide. Based on a literature review a significant number of articles have been published on Panthenol.
CAS Number81-13-0
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
SynonymSource
(+)-PanthenolChEBI
(R)-2,4-Dihydroxy-N-(3-hydroxypropyl)-3,3-dimethylbutanamideChEBI
2,4-Dihydroxy-N-(3-hydroxypropyl)-3,3-dimethylbutanamideChEBI
BepanthenChEBI
BepantheneChEBI
BepantolChEBI
CozymeChEBI
D(+)-PanthenolChEBI
D(+)-Pantothenyl alcoholChEBI
D-(+)-2,4-Dihydroxy-N-(3-hydroxypropyl)-3,3-dimethylbutyramideChEBI
D-p-a InjectionChEBI
D-PanthenolChEBI
D-PantothenolChEBI
D-Pantothenyl alcoholChEBI
DexpanthenolChEBI
IlopanChEBI
MotilynChEBI
N-Pantoyl-propanolamineChEBI
PanadonChEBI
PanthodermChEBI
PantolChEBI
Pantothenyl alcoholChEBI
Provitamin bChEBI
SynapanChEBI
ThenaltonChEBI
ZentinicChEBI
(+)-2,4-Dihydroxy-N-(3-hydroxypropyl)-3,3-dimethylbutyramideMeSH
CorneregelMeSH
DL-PanthenolMeSH
Dexpanthenol heumannMeSH
MaroldermMeSH
NasenSpray ratiopharm panthenolMeSH
NasicurMeSH
Otriven dexpanthenolMeSH
Pan rhinolMeSH
Pan-ophtalMeSH
Panthenol braunMeSH
Panthenol jenapharmMeSH
Panthenol lawMeSH
Panthenol lichtensteinMeSH
Panthenol-ratiopharmMeSH
PanthogenatMeSH
Repa-ophtalMeSH
RhinoclirMeSH
Siozwo sanaMeSH
Ucee DMeSH
UrupanMeSH
Wund- und heilsalbe lawMeSH
Panthenol von CTMeSH
PantothenolMeSH
PanthenolChEBI
Artesan brand OF dexpanthenolMeSH
Azupharma brand OF dexpanthenolMeSH
Dermapharm brand OF dexpanthenolMeSH
Heumann brand OF dexpanthenolMeSH
LAW brand OF dexpanthenolMeSH
Mann brand OF dexpanthenolMeSH
Roche nicholas brand OF dexpanthenolMeSH
Savage brand OF dexpanthenolMeSH
Cassella-med brand OF dexpanthenolMeSH
Jenapharm brand OF dexpanthenolMeSH
Jones brand OF dexpanthenolMeSH
Lichtenstein brand OF dexpanthenolMeSH
Bioglan brand OF dexpanthenolMeSH
Braun brand OF dexpanthenolMeSH
Febena brand OF dexpanthenolMeSH
Merck brand OF dexpanthenolMeSH
Merckle brand OF dexpanthenolMeSH
Novartis brand OF dexpanthenolMeSH
Roche consumer health brand OF dexpanthenolMeSH
Roche brand OF dexpanthenolMeSH
Winzer brand OF dexpanthenolMeSH
CT-Arzneimittel brand OF dexpanthenolMeSH
Ratiopharm brand OF dexpanthenolMeSH
(2R)-2,4-Dihydroxy-N-(3-hydroxypropyl)-3,3-dimethylbutanamideHMDB
D(+)-2,4-Dihydroxy-N-(3-hydroxypropyl)-3,3-dimethylbutyramideHMDB
D(+)-alpha,gamma-Dihydroxy-N-(3-hydroxypropyl)-beta,beta-dimethylbutyramideHMDB
D(+)-α,γ-Dihydroxy-N-(3-hydroxypropyl)-β,β-dimethylbutyramideHMDB
(+-)-Pantothenyl alcoholHMDB
Alcool DL-pantotenilicoHMDB
Alcopan-250biospider
Bepanthondb_source
Compnent OF ilopan-cholineHMDB
D-(+)-panthenolbiospider
D-(+)-pantothenyl alcoholbiospider
D-P-a InjectionHMDB
D-Panthenol 50HMDB
DexpantenolHMDB
Dexpanthenol, BAN, INN, USANdb_source
DexpanthenolumHMDB
Dextro pantothenyl alcoholbiospider
DL-PantothenolHMDB
DL-Pantothenyl alcoholHMDB
Fancol DLHMDB
IntrapanHMDB
N-Pantoyl-3-propanolamineHMDB
Pantenolbiospider
PantenoloHMDB
Pantenylbiospider
Panthenol, (+)-biospider
PanthenolumHMDB
Pantothenol, d-biospider
PantothenylolHMDB
PenthenolHMDB
Provitamin b5HMDB
VaritanHMDB
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
Polarizability21.93 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC9H19NO4
IUPAC name(2R)-2,4-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)/t7-/m0/s1
InChI KeySNPLKNRPJHDVJA-ZETCQYMHSA-N
Isomeric SMILESCC(C)(CO)[C@@H](O)C(=O)NCCCO
Average Molecular Weight205.2515
Monoisotopic Molecular Weight205.131408101
Classification
Description Belongs to the class of organic compounds known as secondary alcohols. Secondary alcohols are compounds containing a secondary alcohol functional group, with the general structure HOC(R)(R') (R,R'=alkyl, aryl).
KingdomOrganic compounds
Super ClassOrganic oxygen compounds
ClassOrganooxygen compounds
Sub ClassAlcohols and polyols
Direct ParentSecondary alcohols
Alternative Parents
Substituents
  • Secondary alcohol
  • Organic 1,3-dipolar compound
  • Propargyl-type 1,3-dipolar organic compound
  • Carboximidic acid derivative
  • Carboximidic acid
  • Alkanolamine
  • Organic nitrogen compound
  • Organopnictogen compound
  • Hydrocarbon derivative
  • Primary alcohol
  • Organonitrogen compound
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
Ontology
OntologyNo ontology term
Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateSolid
Physical DescriptionViscous oilDFC
Mass CompositionC 52.67%; H 9.33%; N 6.82%; O 31.18%DFC
Melting PointNot Available
Boiling PointBp0.2 118-120°DFC
Experimental Water SolubilityNot Available
Experimental logPNot Available
Experimental pKaNot Available
Isoelectric pointNot Available
ChargeNot Available
Optical Rotation[a]20D +29.7 (c, 0.03 in H2O)DFC
Spectroscopic UV DataNot Available
Densityd2020 1.2DFC
Refractive Indexn20D 1.4970DFC
Spectra
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
GC-MSDexpanthenol, 4 TMS, GC-MS Spectrumsplash10-0f8a-1921000000-f1d6cd175435f0634e26Spectrum
GC-MSDexpanthenol, 3 TMS, GC-MS Spectrumsplash10-0ar9-0940000000-60184a3322815ca33b8cSpectrum
Predicted GC-MSDexpanthenol, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-0ul0-6900000000-954514bfa59a23c86e49Spectrum
Predicted GC-MSDexpanthenol, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSDexpanthenol, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
MS/MSLC-MS/MS Spectrum - LC-ESI-QTOF , negativesplash10-0udi-0290000000-3a41e17463410b272ba92020-09-02View Spectrum
MS/MSLC-MS/MS Spectrum - LC-ESI-QTOF , negativesplash10-0udi-0910000000-f4e5bccdc9f16d066c3c2020-09-02View Spectrum
MS/MSLC-MS/MS Spectrum - LC-ESI-QTOF , positivesplash10-0c09-0940000000-957d784682c5b786cb112020-09-02View Spectrum
MS/MSLC-MS/MS Spectrum - 30V, Negativesplash10-00dl-9000000000-fc130a0609407475144e2021-09-20View Spectrum
MS/MSLC-MS/MS Spectrum - 40V, Negativesplash10-0596-9000000000-bcd1d5b3be9fdf8105bc2021-09-20View Spectrum
MS/MSLC-MS/MS Spectrum - 10V, Negativesplash10-0uk9-9370000000-88598ab464361c07f25f2021-09-20View Spectrum
MS/MSLC-MS/MS Spectrum - 20V, Negativesplash10-00di-9100000000-76ccd81fe29004cee8652021-09-20View Spectrum
MS/MSLC-MS/MS Spectrum - 35V, Negativesplash10-0udi-1390000000-0d6e354c8473142b31112021-09-20View Spectrum
MS/MSLC-MS/MS Spectrum - 40V, Positivesplash10-0a4l-9000000000-b9b62101616994f3a89a2021-09-20View Spectrum
MS/MSLC-MS/MS Spectrum - 0V, Positivesplash10-0a4i-0090000000-5b67146f56e988aeee482021-09-20View Spectrum
MS/MSLC-MS/MS Spectrum - 10V, Positivesplash10-0a6r-7690000000-9d817761ffdabbb1ecf62021-09-20View Spectrum
MS/MSLC-MS/MS Spectrum - 10V, Positivesplash10-0a6r-9570000000-3c2212a2280ff04d77dc2021-09-20View Spectrum
MS/MSLC-MS/MS Spectrum - 30V, Positivesplash10-0ar3-9000000000-3429856c34a930d2beb62021-09-20View Spectrum
MS/MSLC-MS/MS Spectrum - 10V, Positivesplash10-0012-8920000000-ad3538f4688a6b2dcf9b2021-09-20View Spectrum
MS/MSLC-MS/MS Spectrum - 30V, Positivesplash10-0a4i-9500000000-160357a35e76b8ed0afd2021-09-20View Spectrum
MS/MSLC-MS/MS Spectrum - 0V, Positivesplash10-000i-0940000000-90f10f041a5be79e58992021-09-20View Spectrum
MS/MSLC-MS/MS Spectrum - 35V, Positivesplash10-05di-9300000000-904bc715f5d5270849252021-09-20View Spectrum
MS/MSLC-MS/MS Spectrum - 20V, Positivesplash10-004i-9100000000-3437bf2464c6847a614e2021-09-20View Spectrum
MS/MSLC-MS/MS Spectrum - 30V, Positivesplash10-0a4i-9000000000-d3bd6e1c06e48e78b5022021-09-20View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-05g0-9510000000-d2d9fa108eddb07460c92017-07-26View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-05fr-9300000000-1f91c942e9bdd6b425092017-07-26View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a4i-9000000000-c8a05e05963f038229482017-07-26View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0udi-2950000000-1783767ddbab04af52e82017-07-26View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-00di-5900000000-a70488ad2a04bfe4c1b22017-07-26View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-00di-9200000000-09e799aa2d7432cd46702017-07-26View Spectrum
NMRNot Available
ChemSpider ID4516
ChEMBL IDCHEMBL1371937
KEGG Compound IDC05944
Pubchem Compound ID4678
Pubchem Substance IDNot Available
ChEBI ID27373
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB04231
CRC / DFC (Dictionary of Food Compounds) IDDKQ21-F:DKQ23-H
EAFUS ID2862
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 IDPanthenol
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
Pathways
NameSMPDB LinkKEGG Link
Pantothenate and CoA BiosynthesisSMP00027 map00770
MetabolismNot Available
BiosynthesisNot Available
Organoleptic Properties
FlavoursNot Available
Files
MSDSshow
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference