ChemFOnt: Showing chemical card for (±)-Pantothenic acid Ca salt (CFc000336659)

Record Information

Version

1.0

Creation Date

Update Date

2022-09-14 05:29:56 UTC

Chemfont ID

CFc000336659

Molecule Identification

Common Name

(±)-Pantothenic acid Ca salt

Definition

Dietary supplement Pantothenic acid is a water-soluble vitamin. For many animals, pantothenic acid is an essential nutrient. Only the dextrorotatory (D) isomer of pantothenic acid possesses biologic activity. The levorotatory (L) form may antagonize the effects of the dextrorotatory isomer.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
Calcium bis(3-[(1,2,4-trihydroxy-3,3-dimethylbutylidene)amino]propanoate)	Generator
Calcium pantothenic acid	Generator

Chemical Formula

C₁₈H₃₄CaN₂O₁₀

Average Molecular Weight

478.548

Monoisotopic Molecular Weight

478.183936473

IUPAC Name

calcium bis(3-(2,4-dihydroxy-3,3-dimethylbutanamido)propanoic acid)

Traditional Name

calcium bis(DL-pantothenic acid)

CAS Registry Number

63409-48-3

SMILES

[Ca++].CC(C)(CO)C(O)C(=O)NCCC(O)=O.CC(C)(CO)C(O)C(=O)NCCC(O)=O

InChI Identifier

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

InChI Key

FAPWYRCQGJNNSJ-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.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Beta 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 Framework

Not Available

External Descriptors

Not Available

Functional Ontology

Not Available

Exogenous (HMDB: HMDB0000210)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
logP	-1.4	ChemAxon
pKa (Strongest Acidic)	4.35	ChemAxon
pKa (Strongest Basic)	-2.8	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	106.86 Å²	ChemAxon
Rotatable Bond Count	12	ChemAxon
Refractivity	51.51 m³·mol⁻¹	ChemAxon
Polarizability	21.92 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

HMDB0303373

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB020075

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for (±)-Pantothenic acid Ca salt (CFc000336659)

MOL for CFc000336659 ((±)-Pantothenic acid Ca salt)

3D MOL for CFc000336659 ((±)-Pantothenic acid Ca salt)

3D SDF for CFc000336659 ((±)-Pantothenic acid Ca salt)

3D-SDF for CFc000336659 ((±)-Pantothenic acid Ca salt)

PDB for CFc000336659 ((±)-Pantothenic acid Ca salt)

3D PDB for CFc000336659 ((±)-Pantothenic acid Ca salt)

SMILES for CFc000336659 ((±)-Pantothenic acid Ca salt)

INCHI for CFc000336659 ((±)-Pantothenic acid Ca salt)

Structure for CFc000336659 ((±)-Pantothenic acid Ca salt)

3D Structure for CFc000336659 ((±)-Pantothenic acid Ca salt)