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Showing Compound D-4'-Phosphopantothenate (FDB022373)

Record Information
Version1.0
Creation date2011-09-21 00:12:58 UTC
Update date2019-11-26 03:21:02 UTC
Primary IDFDB022373
Secondary Accession NumbersNot Available
Chemical Information
FooDB NameD-4'-Phosphopantothenate
DescriptionD-4'-Phosphopantothenate 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. D-4'-Phosphopantothenate is an extremely weak basic (essentially neutral) compound (based on its pKa). D-4'-Phosphopantothenate exists in all living species, ranging from bacteria to humans. D-4'-Phosphopantothenate has been detected, but not quantified in, several different foods, such as mixed nuts, grapefruits, ceylon cinnamons, onion-family vegetables, and horseradish tree. This could make D-4'-phosphopantothenate a potential biomarker for the consumption of these foods.
CAS Number5875-50-3
Structure
Thumb
MOLSDF3D-SDFPDBSMILESInChI View 3D Structure
Synonyms
SynonymSource
D-4'-Phosphopantothenic acidGenerator
4'-PhosphopantothenateMeSH
Phosphopantothenic acidMeSH
Phosphopantothenic acid, calcium salt (2:1)MeSH
Phosphopantothenic acid, calcium salt, (R)-isomerMeSH
(R)-4'-PhosphopantothenateHMDB
4'-P-PantothenateHMDB
(R)-4'-OpantothenateHMDB
(R)-4'-phosphopantothenatehmdb
4'-OpantothenateHMDB
4'-phosphopantothenatehmdb
D-4'-OpantothenateHMDB
D-4'-Opantothenic acidHMDB
D-4'-Phosphopantothenatehmdb
Predicted Properties
PropertyValueSource
Water Solubility8.51 g/LALOGPS
logP-2.1ALOGPS
logP-1.5ChemAxon
logS-1.6ALOGPS
pKa (Strongest Acidic)1.79ChemAxon
pKa (Strongest Basic)-3.8ChemAxon
Physiological Charge-3ChemAxon
Hydrogen Acceptor Count7ChemAxon
Hydrogen Donor Count5ChemAxon
Polar Surface Area153.39 ŲChemAxon
Rotatable Bond Count8ChemAxon
Refractivity62.38 m³·mol⁻¹ChemAxon
Polarizability26.6 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC9H18NO8P
IUPAC name3-{2-hydroxy-3-methyl-3-[(phosphonooxy)methyl]butanamido}propanoic acid
InChI IdentifierInChI=1S/C9H18NO8P/c1-9(2,5-18-19(15,16)17)7(13)8(14)10-4-3-6(11)12/h7,13H,3-5H2,1-2H3,(H,10,14)(H,11,12)(H2,15,16,17)
InChI KeyXHFVGHPGDLDEQO-UHFFFAOYSA-N
Isomeric SMILESCC(C)(COP(O)(O)=O)C(O)C(=O)NCCC(O)=O
Average Molecular Weight299.2149
Monoisotopic Molecular Weight299.077003069
Classification
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
  • Monoalkyl phosphate
  • Fatty amide
  • Monosaccharide
  • N-acyl-amine
  • Organic phosphoric acid derivative
  • Phosphoric acid ester
  • Alkyl phosphate
  • Fatty acyl
  • Secondary alcohol
  • Carboxamide group
  • Secondary carboxylic acid amide
  • Monocarboxylic acid or derivatives
  • Carboxylic acid
  • Organooxygen compound
  • Organonitrogen compound
  • Carbonyl group
  • Organic nitrogen compound
  • Organic oxygen compound
  • Alcohol
  • Hydrocarbon derivative
  • Organic oxide
  • Organopnictogen compound
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Ontology
Disposition

Biological location:

Physico-Chemical Properties
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateSolid
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
Predicted GC-MSD-4'-Phosphopantothenate, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-000t-9720000000-41704091b1bf13376017Spectrum
Predicted GC-MSD-4'-Phosphopantothenate, 2 TMS, Predicted GC-MS Spectrum - 70eV, Positivesplash10-0002-9421200000-fd48be28cb334abd9b30Spectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0f89-5392000000-359b42878651b9d9c2e42015-09-14View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0ul0-7960000000-5e1d3f9b32192536e41d2015-09-14View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-00di-9200000000-f9de3989fd11e22afcbe2015-09-14View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-002b-9370000000-f7d945402a704f305bba2015-09-15View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-004i-9200000000-14a239b738777adfeee42015-09-15View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-004i-9000000000-a3802c65fdf7fe0394572015-09-15View Spectrum
NMRNot Available
ChemSpider ID128
ChEMBL IDNot Available
KEGG Compound IDC03492
Pubchem Compound ID131
Pubchem Substance IDNot Available
ChEBI ID15905
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB01016
CRC / DFC (Dictionary of Food Compounds) IDNot Available
EAFUS IDNot Available
Dr. Duke IDNot Available
BIGG ID41952
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
Enzymes
NameGene NameUniProt ID
Pantothenate kinase 4PANK4Q9NVE7
Pantothenate kinase 1PANK1Q8TE04
Pantothenate kinase 3PANK3Q9H999
Phosphopantothenate--cysteine ligasePPCSQ9HAB8
Pathways
NameSMPDB LinkKEGG Link
Pantothenate and CoA BiosynthesisSMP00027 map00770
MetabolismNot Available
BiosynthesisNot Available
Organoleptic Properties
FlavoursNot Available
Files
MSDSNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference