Showing metabocard for Pantothenol (BMDB0004231)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-09-30 23:08:39 UTC
Update Date2020-05-11 19:57:46 UTC
BMDB IDBMDB0004231
Secondary Accession Numbers
  • BMDB04231
Metabolite Identification
Common NamePantothenol
DescriptionPantothenol, also known as DL-pantothenol or pantothenol, 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. Pantothenol exists as a solid, possibly soluble (in water), and an extremely weak basic (essentially neutral) compound (based on its pKa) molecule. In cattle, pantothenol is involved in the metabolic pathway called pantothenate and CoA biosynthesis pathway.
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
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
Chemical FormulaC9H19NO4
Average Molecular Weight205.2515
Monoisotopic Molecular Weight205.131408101
IUPAC Name2,4-dihydroxy-N-(3-hydroxypropyl)-3,3-dimethylbutanamide
Traditional Namepanthenol
CAS Registry Number81-13-0
SMILES
CC(C)(CO)C(O)C(=O)NCCCO
InChI Identifier
InChI=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
Chemical Taxonomy
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
StatusExpected but not Quantified
Origin
  • Endogenous
BiofunctionNot Available
ApplicationNot Available
Cellular locations
  • Cell membrane
  • Cytoplasm
Physical Properties
StateSolid
Experimental Properties
PropertyValueReference
Melting Point< 25 °CNot Available
Boiling PointNot AvailableNot Available
Water Solubility1000 mg/mLNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
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 FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash Key
GC-MSGC-MS Spectrum - GC-EI-TOF (Non-derivatized)splash10-0f8a-0911000000-fee05c47b9c7217624f0View in MoNA
GC-MSGC-MS Spectrum - GC-EI-TOF (Non-derivatized)splash10-0uxr-0910000000-a8b75972916320313b23View in MoNA
GC-MSGC-MS Spectrum - GC-EI-TOF (Non-derivatized)splash10-0f8a-0911000000-fee05c47b9c7217624f0View in MoNA
GC-MSGC-MS Spectrum - GC-EI-TOF (Non-derivatized)splash10-0uxr-0910000000-a8b75972916320313b23View in MoNA
GC-MSGC-MS Spectrum - GC-MS (4 TMS)splash10-0f8a-1921000000-f1d6cd175435f0634e26View in MoNA
GC-MSGC-MS Spectrum - GC-MS (3 TMS)splash10-0ar9-0940000000-60184a3322815ca33b8cView in MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-0uk9-9800000000-8d98c51203986eae3367View in MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (3 TMS) - 70eV, Positivesplash10-0kft-7972300000-9bb70f2e8bb63598a2d7View in MoNA
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-QTOF , negativesplash10-0udi-0290000000-3a41e17463410b272ba9View in MoNA
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-QTOF , negativesplash10-0udi-0910000000-f4e5bccdc9f16d066c3cView in MoNA
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-QTOF , positivesplash10-0c09-0940000000-957d784682c5b786cb11View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-05g0-9510000000-d2d9fa108eddb07460c9View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-05fr-9300000000-1f91c942e9bdd6b42509View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a4i-9000000000-c8a05e05963f03822948View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0udi-2950000000-1783767ddbab04af52e8View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-00di-5900000000-a70488ad2a04bfe4c1b2View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-00di-9200000000-09e799aa2d7432cd4670View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0udi-3190000000-cf1eb0adc6af33ccd211View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-00dl-9100000000-ecfcc7613f38e3982719View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-00dl-9000000000-78f6619c4d8c33412f62View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0a4i-3390000000-b4edf6f7542e2777ef5fView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a4i-9200000000-7b2930b3e311cd0b08c1View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a4l-9000000000-c9bed78704f02ea6f7eaView in MoNA
Biological Properties
Cellular Locations
  • Cell membrane
  • Cytoplasm
Biospecimen Locations
  • Epidermis
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
EpidermisExpected but not QuantifiedNot QuantifiedNot SpecifiedNot SpecifiedNormal
  • Not Applicable
 details
Abnormal Concentrations
Not Available
HMDB IDHMDB0304820
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB112183
KNApSAcK IDNot Available
Chemspider ID4516
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem CompoundNot Available
PDB IDNot Available
ChEBI IDNot Available
References
Synthesis ReferenceSun, Zhihao; Guo, Xinfu; Wang, Jun. Preparation of D-pantothenol by microbial enzyme method. Faming Zhuanli Shenqing Gongkai Shuomingshu (2002), 6 pp.
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available