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Showing Compound Calcium pantothenate (FDB012193)

Record Information
Version1.0
Creation date2010-04-08 22:10:02 UTC
Update date2018-05-29 00:56:36 UTC
Primary IDFDB012193
Secondary Accession NumbersNot Available
Chemical Information
FooDB NameCalcium pantothenate
Descriptioncalcium bis(3-[(1,2,4-trihydroxy-3,3-dimethylbutylidene)amino]propanoic acid) 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 very few articles have been published on calcium bis(3-[(1,2,4-trihydroxy-3,3-dimethylbutylidene)amino]propanoic acid).
CAS Number137-08-6
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
SynonymSource
Calcium bis(3-[(1,2,4-trihydroxy-3,3-dimethylbutylidene)amino]propanoate)Generator
Calcium pantothenic acidGenerator
Calcium d-pantothenatebiospider
Calcium panthothenatebiospider
Calcium pantothenate, INN, USANdb_source
Calpanatedb_source
D-calcium pantothenatebiospider
D-calcium pantothenate calcium chloride double saltbiospider
Dextro calcium pantothenatebiospider
Pantholindb_source
Pantothenate calciumbiospider
Pantothenic acid calcium saltbiospider
Pantothenic acid, calcium saltbiospider
Pantothenic acid, calcium salt (2:1), ( +)-biospider
Pantothenic acid, calcium salt (2:1), D-biospider
Pantothenic acid, calcium salt, (+)-biospider
Vitamin B5, calcium saltbiospider
Predicted Properties
PropertyValueSource
logP-1.4ChemAxon
pKa (Strongest Acidic)4.35ChemAxon
pKa (Strongest Basic)-2.8ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count4ChemAxon
Polar Surface Area106.86 ŲChemAxon
Rotatable Bond Count12ChemAxon
Refractivity51.51 m³·mol⁻¹ChemAxon
Polarizability21.92 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC18H34CaN2O10
IUPAC namecalcium bis(3-(2,4-dihydroxy-3,3-dimethylbutanamido)propanoic acid)
InChI IdentifierInChI=1S/2C9H17NO5.Ca/c2*1-9(2,5-11)7(14)8(15)10-4-3-6(12)13;/h2*7,11,14H,3-5H2,1-2H3,(H,10,15)(H,12,13);/q;;+2
InChI KeyFAPWYRCQGJNNSJ-UHFFFAOYSA-N
Isomeric SMILES[Ca++].CC(C)(CO)C(O)C(=O)NCCC(O)=O.CC(C)(CO)C(O)C(=O)NCCC(O)=O
Average Molecular Weight478.548
Monoisotopic Molecular Weight478.183936473
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
  • Fatty acyl
  • N-acyl-amine
  • Monosaccharide
  • Fatty amide
  • Secondary carboxylic acid amide
  • Secondary alcohol
  • Carboxamide group
  • Monocarboxylic acid or derivatives
  • Carboxylic acid
  • Organic nitrogen compound
  • Organic oxygen compound
  • Organopnictogen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Primary alcohol
  • Organooxygen compound
  • Organonitrogen compound
  • Carbonyl group
  • Alcohol
  • Organic cation
  • Aliphatic acyclic compound
Molecular FrameworkNot Available
External DescriptorsNot Available
Ontology
OntologyNo ontology term
Physico-Chemical Properties
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateNot Available
Physical DescriptionNot Available
Mass CompositionNot Available
Melting PointMp 195-196°DFC
Boiling PointNot Available
Experimental Water SolubilityNot Available
Experimental logPNot Available
Experimental pKaNot Available
Isoelectric pointNot Available
ChargeNot Available
Optical Rotation[a]26D +28.2 (c, 2 in Me2CO)DFC
Spectroscopic UV DataNot Available
DensityNot Available
Refractive IndexNot Available
Spectra
SpectraNot 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) IDDGG30-H:HDZ50-B
EAFUS ID473
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet IDNot Available
GoodScent IDrw1098161
SuperScent IDNot Available
Wikipedia IDPantothenic_acid
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
PathwaysNot Available
MetabolismNot Available
BiosynthesisNot Available
Organoleptic Properties
Flavours
FlavorCitations
odorless
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
bitter
  1. Ayana Wiener, Marina Shudler, Anat Levit, Masha Y. Niv. BitterDB: a database of bitter compounds. Nucleic Acids Res 2012, 40(Database issue):D413-419. DOI:10.1093/nar/gkr755
Files
MSDSNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference