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
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
Physico-Chemical Properties - Experimental
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-0290000000-3a41e17463410b272ba92017-09-14View Spectrum
MS/MSLC-MS/MS Spectrum - LC-ESI-QTOF , negativesplash10-0udi-0910000000-f4e5bccdc9f16d066c3c2017-09-14View Spectrum
MS/MSLC-MS/MS Spectrum - LC-ESI-QTOF , positivesplash10-0c09-0940000000-957d784682c5b786cb112017-09-14View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-05g0-9510000000-d2d9fa108eddb07460c92016-06-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-05fr-9300000000-1f91c942e9bdd6b425092016-06-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a4i-9000000000-c8a05e05963f038229482016-06-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0udi-2950000000-1783767ddbab04af52e82016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-00di-5900000000-a70488ad2a04bfe4c1b22016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-00di-9200000000-09e799aa2d7432cd46702016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0udi-3190000000-cf1eb0adc6af33ccd2112021-10-11View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-00dl-9100000000-ecfcc7613f38e39827192021-10-11View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-00dl-9000000000-78f6619c4d8c33412f622021-10-11View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0a4i-3390000000-b4edf6f7542e2777ef5f2021-10-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a4i-9200000000-7b2930b3e311cd0b08c12021-10-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a4l-9000000000-c9bed78704f02ea6f7ea2021-10-22View Spectrum
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
Processing...
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