Calcium pantothenateProduct ingredient for Pantothenic acid

Name
Calcium pantothenate
Drug Entry
Pantothenic acid

Pantothenic acid, also called pantothenate or vitamin B5 (a B vitamin), is a water-soluble vitamin discovered by Roger J. Williams in 1919. For many animals, pantothenic acid is an essential nutrient as it is required to synthesize coenzyme-A (CoA), as well as to synthesize and metabolize proteins, carbohydrates, and fats. Pantothenic acid is the amide between pantoic acid and β-alanine and commonly found as its alcohol analog, the provitamin panthenol, and as calcium pantothenate. Small quantities of pantothenic acid are found in nearly every food, with high amounts in whole-grain cereals, legumes, eggs, meat, royal jelly, avocado, and yogurt. Pantothenic acid is an ingredient in some hair and skin care products. Only the dextrorotatory (D) isomer of pantothenic acid possesses biological activity. while the levorotatory (L) form may antagonize the effects of the dextrorotatory isomer.

Accession Number
DBSALT000034
Structure
Thumb
Synonyms
Calcium D-pantothenate
UNII
568ET80C3D
CAS Number
137-08-6
Weight
Average: 476.532
Monoisotopic: 476.168286409
Chemical Formula
C18H32CaN2O10
InChI Key
FAPWYRCQGJNNSJ-UHFFFAOYSA-L
InChI
InChI=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/p-2
IUPAC Name
calcium 3-{[(2R)-1,2,4-trihydroxy-3,3-dimethylbutylidene]amino}propanoic acid 3-{[(2R)-2,4-dihydroxy-3,3-dimethyl-1-oxidobutylidene]amino}propanoate
SMILES
[Ca++].[H][C@](O)(C(O)=NCCC(O)=O)C(C)(C)CO.[H][C@](O)(C([O-])=NCCC([O-])=O)C(C)(C)CO
External Links
PubChem Compound
443753
ChemSpider
2434
ChEMBL
CHEMBL2106125
Wikipedia
Pantothenic_acid
Predicted Properties
PropertyValueSource
Water Solubility1.67 mg/mLALOGPS
logP0.77ALOGPS
logP-0.96ChemAxon
logS-2.3ALOGPS
pKa (Strongest Acidic)4.38ChemAxon
pKa (Strongest Basic)3.45ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count6ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area116.01 Å2ChemAxon
Rotatable Bond Count12ChemAxon
Refractivity73.42 m3·mol-1ChemAxon
Polarizability21 Å3ChemAxon
Number of Rings0ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon