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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-12 02:58:56 UTC
Update Date2022-03-07 02:56:58 UTC
HMDB IDHMDB0041313
Secondary Accession Numbers
  • HMDB41313
Metabolite Identification
Common NamePantothenamide
DescriptionPantothenamide 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. Based on a literature review a significant number of articles have been published on Pantothenamide.
Structure
Data?1563863649
Synonyms
ValueSource
D-PantothenamideHMDB
2,4-Dihydroxy-N-[2-(C-hydroxycarbonimidoyl)ethyl]-3,3-dimethylbutanimidateGenerator
Chemical FormulaC9H18N2O4
Average Molecular Weight218.2502
Monoisotopic Molecular Weight218.126657074
IUPAC NameN-(2-carbamoylethyl)-2,4-dihydroxy-3,3-dimethylbutanamide
Traditional NameN-(2-carbamoylethyl)-2,4-dihydroxy-3,3-dimethylbutanamide
CAS Registry Number7757-97-3
SMILES
CC(C)(CO)C(O)C(=O)NCCC(N)=O
InChI Identifier
InChI=1S/C9H18N2O4/c1-9(2,5-12)7(14)8(15)11-4-3-6(10)13/h7,12,14H,3-5H2,1-2H3,(H2,10,13)(H,11,15)
InChI KeyAMMYIDAXRNSZSJ-UHFFFAOYSA-N
Chemical Taxonomy
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 carboxylic acid amide
  • Secondary alcohol
  • Primary carboxylic acid amide
  • 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 DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
ProcessNot Available
Role
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting Point114 - 116 °CNot Available
Boiling Point597.14 °C. @ 760.00 mm Hg (est)The Good Scents Company Information System
Water Solubility561700 mg/L @ 25 °C (est)The Good Scents Company Information System
LogP-1.377 (est)The Good Scents Company Information System
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility79.3 g/LALOGPS
logP-1.3ALOGPS
logP-2.2ChemAxon
logS-0.44ALOGPS
pKa (Strongest Acidic)12.69ChemAxon
pKa (Strongest Basic)-1.8ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count4ChemAxon
Polar Surface Area112.65 ŲChemAxon
Rotatable Bond Count6ChemAxon
Refractivity53.33 m³·mol⁻¹ChemAxon
Polarizability22.29 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+151.01731661259
DarkChem[M-H]-146.10931661259
DeepCCS[M+H]+151.27730932474
DeepCCS[M-H]-148.91930932474
DeepCCS[M-2H]-183.6330932474
DeepCCS[M+Na]+159.01330932474
AllCCS[M+H]+149.332859911
AllCCS[M+H-H2O]+146.032859911
AllCCS[M+NH4]+152.432859911
AllCCS[M+Na]+153.332859911
AllCCS[M-H]-149.732859911
AllCCS[M+Na-2H]-150.932859911
AllCCS[M+HCOO]-152.232859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
PantothenamideCC(C)(CO)C(O)C(=O)NCCC(N)=O2920.4Standard polar33892256
PantothenamideCC(C)(CO)C(O)C(=O)NCCC(N)=O1879.8Standard non polar33892256
PantothenamideCC(C)(CO)C(O)C(=O)NCCC(N)=O2141.1Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
Pantothenamide,1TMS,isomer #1CC(C)(CO[Si](C)(C)C)C(O)C(=O)NCCC(N)=O2061.3Semi standard non polar33892256
Pantothenamide,1TMS,isomer #2CC(C)(CO)C(O[Si](C)(C)C)C(=O)NCCC(N)=O2015.1Semi standard non polar33892256
Pantothenamide,1TMS,isomer #3CC(C)(CO)C(O)C(=O)NCCC(=O)N[Si](C)(C)C2091.1Semi standard non polar33892256
Pantothenamide,1TMS,isomer #4CC(C)(CO)C(O)C(=O)N(CCC(N)=O)[Si](C)(C)C2008.3Semi standard non polar33892256
Pantothenamide,2TMS,isomer #1CC(C)(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(=O)NCCC(N)=O2114.8Semi standard non polar33892256
Pantothenamide,2TMS,isomer #2CC(C)(CO[Si](C)(C)C)C(O)C(=O)NCCC(=O)N[Si](C)(C)C2137.0Semi standard non polar33892256
Pantothenamide,2TMS,isomer #3CC(C)(CO[Si](C)(C)C)C(O)C(=O)N(CCC(N)=O)[Si](C)(C)C2068.6Semi standard non polar33892256
Pantothenamide,2TMS,isomer #4CC(C)(CO)C(O[Si](C)(C)C)C(=O)NCCC(=O)N[Si](C)(C)C2077.0Semi standard non polar33892256
Pantothenamide,2TMS,isomer #5CC(C)(CO)C(O[Si](C)(C)C)C(=O)N(CCC(N)=O)[Si](C)(C)C2053.1Semi standard non polar33892256
Pantothenamide,2TMS,isomer #6CC(C)(CO)C(O)C(=O)N(CCC(=O)N[Si](C)(C)C)[Si](C)(C)C2096.2Semi standard non polar33892256
Pantothenamide,2TMS,isomer #7CC(C)(CO)C(O)C(=O)NCCC(=O)N([Si](C)(C)C)[Si](C)(C)C2236.3Semi standard non polar33892256
Pantothenamide,3TMS,isomer #1CC(C)(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(=O)NCCC(=O)N[Si](C)(C)C2121.9Semi standard non polar33892256
Pantothenamide,3TMS,isomer #1CC(C)(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(=O)NCCC(=O)N[Si](C)(C)C2076.1Standard non polar33892256
Pantothenamide,3TMS,isomer #2CC(C)(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(=O)N(CCC(N)=O)[Si](C)(C)C2099.3Semi standard non polar33892256
Pantothenamide,3TMS,isomer #2CC(C)(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(=O)N(CCC(N)=O)[Si](C)(C)C2015.0Standard non polar33892256
Pantothenamide,3TMS,isomer #3CC(C)(CO[Si](C)(C)C)C(O)C(=O)N(CCC(=O)N[Si](C)(C)C)[Si](C)(C)C2128.6Semi standard non polar33892256
Pantothenamide,3TMS,isomer #3CC(C)(CO[Si](C)(C)C)C(O)C(=O)N(CCC(=O)N[Si](C)(C)C)[Si](C)(C)C2126.8Standard non polar33892256
Pantothenamide,3TMS,isomer #4CC(C)(CO[Si](C)(C)C)C(O)C(=O)NCCC(=O)N([Si](C)(C)C)[Si](C)(C)C2228.5Semi standard non polar33892256
Pantothenamide,3TMS,isomer #4CC(C)(CO[Si](C)(C)C)C(O)C(=O)NCCC(=O)N([Si](C)(C)C)[Si](C)(C)C2130.2Standard non polar33892256
Pantothenamide,3TMS,isomer #5CC(C)(CO)C(O[Si](C)(C)C)C(=O)N(CCC(=O)N[Si](C)(C)C)[Si](C)(C)C2096.1Semi standard non polar33892256
Pantothenamide,3TMS,isomer #5CC(C)(CO)C(O[Si](C)(C)C)C(=O)N(CCC(=O)N[Si](C)(C)C)[Si](C)(C)C2091.9Standard non polar33892256
Pantothenamide,3TMS,isomer #6CC(C)(CO)C(O[Si](C)(C)C)C(=O)NCCC(=O)N([Si](C)(C)C)[Si](C)(C)C2159.9Semi standard non polar33892256
Pantothenamide,3TMS,isomer #6CC(C)(CO)C(O[Si](C)(C)C)C(=O)NCCC(=O)N([Si](C)(C)C)[Si](C)(C)C2087.5Standard non polar33892256
Pantothenamide,3TMS,isomer #7CC(C)(CO)C(O)C(=O)N(CCC(=O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C2185.9Semi standard non polar33892256
Pantothenamide,3TMS,isomer #7CC(C)(CO)C(O)C(=O)N(CCC(=O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C2128.9Standard non polar33892256
Pantothenamide,4TMS,isomer #1CC(C)(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(=O)N(CCC(=O)N[Si](C)(C)C)[Si](C)(C)C2113.8Semi standard non polar33892256
Pantothenamide,4TMS,isomer #1CC(C)(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(=O)N(CCC(=O)N[Si](C)(C)C)[Si](C)(C)C2152.0Standard non polar33892256
Pantothenamide,4TMS,isomer #2CC(C)(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(=O)NCCC(=O)N([Si](C)(C)C)[Si](C)(C)C2188.1Semi standard non polar33892256
Pantothenamide,4TMS,isomer #2CC(C)(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(=O)NCCC(=O)N([Si](C)(C)C)[Si](C)(C)C2153.8Standard non polar33892256
Pantothenamide,4TMS,isomer #3CC(C)(CO[Si](C)(C)C)C(O)C(=O)N(CCC(=O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C2212.6Semi standard non polar33892256
Pantothenamide,4TMS,isomer #3CC(C)(CO[Si](C)(C)C)C(O)C(=O)N(CCC(=O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C2205.6Standard non polar33892256
Pantothenamide,4TMS,isomer #4CC(C)(CO)C(O[Si](C)(C)C)C(=O)N(CCC(=O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C2165.9Semi standard non polar33892256
Pantothenamide,4TMS,isomer #4CC(C)(CO)C(O[Si](C)(C)C)C(=O)N(CCC(=O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C2176.9Standard non polar33892256
Pantothenamide,5TMS,isomer #1CC(C)(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(=O)N(CCC(=O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C2213.9Semi standard non polar33892256
Pantothenamide,5TMS,isomer #1CC(C)(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(=O)N(CCC(=O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C2245.5Standard non polar33892256
Pantothenamide,1TBDMS,isomer #1CC(C)(CO[Si](C)(C)C(C)(C)C)C(O)C(=O)NCCC(N)=O2309.4Semi standard non polar33892256
Pantothenamide,1TBDMS,isomer #2CC(C)(CO)C(O[Si](C)(C)C(C)(C)C)C(=O)NCCC(N)=O2274.7Semi standard non polar33892256
Pantothenamide,1TBDMS,isomer #3CC(C)(CO)C(O)C(=O)NCCC(=O)N[Si](C)(C)C(C)(C)C2352.6Semi standard non polar33892256
Pantothenamide,1TBDMS,isomer #4CC(C)(CO)C(O)C(=O)N(CCC(N)=O)[Si](C)(C)C(C)(C)C2256.6Semi standard non polar33892256
Pantothenamide,2TBDMS,isomer #1CC(C)(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(=O)NCCC(N)=O2562.2Semi standard non polar33892256
Pantothenamide,2TBDMS,isomer #2CC(C)(CO[Si](C)(C)C(C)(C)C)C(O)C(=O)NCCC(=O)N[Si](C)(C)C(C)(C)C2640.2Semi standard non polar33892256
Pantothenamide,2TBDMS,isomer #3CC(C)(CO[Si](C)(C)C(C)(C)C)C(O)C(=O)N(CCC(N)=O)[Si](C)(C)C(C)(C)C2550.4Semi standard non polar33892256
Pantothenamide,2TBDMS,isomer #4CC(C)(CO)C(O[Si](C)(C)C(C)(C)C)C(=O)NCCC(=O)N[Si](C)(C)C(C)(C)C2572.4Semi standard non polar33892256
Pantothenamide,2TBDMS,isomer #5CC(C)(CO)C(O[Si](C)(C)C(C)(C)C)C(=O)N(CCC(N)=O)[Si](C)(C)C(C)(C)C2525.8Semi standard non polar33892256
Pantothenamide,2TBDMS,isomer #6CC(C)(CO)C(O)C(=O)N(CCC(=O)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2590.0Semi standard non polar33892256
Pantothenamide,2TBDMS,isomer #7CC(C)(CO)C(O)C(=O)NCCC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2678.4Semi standard non polar33892256
Pantothenamide,3TBDMS,isomer #1CC(C)(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(=O)NCCC(=O)N[Si](C)(C)C(C)(C)C2800.3Semi standard non polar33892256
Pantothenamide,3TBDMS,isomer #1CC(C)(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(=O)NCCC(=O)N[Si](C)(C)C(C)(C)C2603.5Standard non polar33892256
Pantothenamide,3TBDMS,isomer #2CC(C)(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(=O)N(CCC(N)=O)[Si](C)(C)C(C)(C)C2765.6Semi standard non polar33892256
Pantothenamide,3TBDMS,isomer #2CC(C)(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(=O)N(CCC(N)=O)[Si](C)(C)C(C)(C)C2604.9Standard non polar33892256
Pantothenamide,3TBDMS,isomer #3CC(C)(CO[Si](C)(C)C(C)(C)C)C(O)C(=O)N(CCC(=O)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2812.2Semi standard non polar33892256
Pantothenamide,3TBDMS,isomer #3CC(C)(CO[Si](C)(C)C(C)(C)C)C(O)C(=O)N(CCC(=O)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2673.3Standard non polar33892256
Pantothenamide,3TBDMS,isomer #4CC(C)(CO[Si](C)(C)C(C)(C)C)C(O)C(=O)NCCC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2914.9Semi standard non polar33892256
Pantothenamide,3TBDMS,isomer #4CC(C)(CO[Si](C)(C)C(C)(C)C)C(O)C(=O)NCCC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2695.7Standard non polar33892256
Pantothenamide,3TBDMS,isomer #5CC(C)(CO)C(O[Si](C)(C)C(C)(C)C)C(=O)N(CCC(=O)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2788.8Semi standard non polar33892256
Pantothenamide,3TBDMS,isomer #5CC(C)(CO)C(O[Si](C)(C)C(C)(C)C)C(=O)N(CCC(=O)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2649.5Standard non polar33892256
Pantothenamide,3TBDMS,isomer #6CC(C)(CO)C(O[Si](C)(C)C(C)(C)C)C(=O)NCCC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2844.4Semi standard non polar33892256
Pantothenamide,3TBDMS,isomer #6CC(C)(CO)C(O[Si](C)(C)C(C)(C)C)C(=O)NCCC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2663.4Standard non polar33892256
Pantothenamide,3TBDMS,isomer #7CC(C)(CO)C(O)C(=O)N(CCC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2851.9Semi standard non polar33892256
Pantothenamide,3TBDMS,isomer #7CC(C)(CO)C(O)C(=O)N(CCC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2700.3Standard non polar33892256
Pantothenamide,4TBDMS,isomer #1CC(C)(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(=O)N(CCC(=O)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2998.8Semi standard non polar33892256
Pantothenamide,4TBDMS,isomer #1CC(C)(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(=O)N(CCC(=O)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2840.8Standard non polar33892256
Pantothenamide,4TBDMS,isomer #2CC(C)(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(=O)NCCC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C3068.6Semi standard non polar33892256
Pantothenamide,4TBDMS,isomer #2CC(C)(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(=O)NCCC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2855.8Standard non polar33892256
Pantothenamide,4TBDMS,isomer #3CC(C)(CO[Si](C)(C)C(C)(C)C)C(O)C(=O)N(CCC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C3081.9Semi standard non polar33892256
Pantothenamide,4TBDMS,isomer #3CC(C)(CO[Si](C)(C)C(C)(C)C)C(O)C(=O)N(CCC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2922.0Standard non polar33892256
Pantothenamide,4TBDMS,isomer #4CC(C)(CO)C(O[Si](C)(C)C(C)(C)C)C(=O)N(CCC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C3059.7Semi standard non polar33892256
Pantothenamide,4TBDMS,isomer #4CC(C)(CO)C(O[Si](C)(C)C(C)(C)C)C(=O)N(CCC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2902.1Standard non polar33892256
Pantothenamide,5TBDMS,isomer #1CC(C)(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(=O)N(CCC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C3283.8Semi standard non polar33892256
Pantothenamide,5TBDMS,isomer #1CC(C)(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(=O)N(CCC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C3100.9Standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Pantothenamide GC-MS (Non-derivatized) - 70eV, Positivesplash10-00xr-9510000000-e22075078b531cb0361e2017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Pantothenamide GC-MS (2 TMS) - 70eV, Positivesplash10-00dj-9242000000-8ba6964017d80d6698e42017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Pantothenamide GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Pantothenamide GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Pantothenamide 10V, Positive-QTOFsplash10-0f79-9240000000-9744b7be41ffa2f793cf2016-08-02Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Pantothenamide 20V, Positive-QTOFsplash10-00dr-9210000000-996d7d592a87044a2fab2016-08-02Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Pantothenamide 40V, Positive-QTOFsplash10-00dl-9000000000-5a2477a45abaeb41486b2016-08-02Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Pantothenamide 10V, Negative-QTOFsplash10-014i-3960000000-198f1c9f8cc5a199b36b2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Pantothenamide 20V, Negative-QTOFsplash10-000f-9700000000-2f8a317c1a20074724b92016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Pantothenamide 40V, Negative-QTOFsplash10-00dl-9200000000-fb51ff907c14604651be2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Pantothenamide 10V, Positive-QTOFsplash10-014r-5090000000-7e4f3c85edb9b891b6992021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Pantothenamide 20V, Positive-QTOFsplash10-0079-9100000000-8dc4214f21e4b20305382021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Pantothenamide 40V, Positive-QTOFsplash10-00di-9000000000-2be18466894c03de305d2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Pantothenamide 10V, Negative-QTOFsplash10-000i-9040000000-7af672f7163459d06cbe2021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Pantothenamide 20V, Negative-QTOFsplash10-006x-9100000000-d4d6ac4f2a96bfc303972021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Pantothenamide 40V, Negative-QTOFsplash10-0006-9100000000-45fcfd41730c9f2be7182021-09-25Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Biological Properties
Cellular Locations
  • Cytoplasm
  • Extracellular
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB021232
KNApSAcK IDNot Available
Chemspider ID22851
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound24443
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1610251
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Hong BS, Yun MK, Zhang YM, Chohnan S, Rock CO, White SW, Jackowski S, Park HW, Leonardi R: Prokaryotic type II and type III pantothenate kinases: The same monomer fold creates dimers with distinct catalytic properties. Structure. 2006 Aug;14(8):1251-61. [PubMed:16905099 ]
  2. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .