CALCIUM PANTOTHENATE, CALCIUM CHLORIDE DOUBLE SALT

General Information

Mainterm	CALCIUM PANTOTHENATE, CALCIUM CHLORIDE DOUBLE SALT
Doc Type	ASP
CAS Reg.No.(or other ID)	6363-38-8
Regnum	172.330

From www.fda.gov

Computed Descriptors

2D Structure
CID	78122658
IUPAC Name	calcium;3-[(2,4-dihydroxy-3,3-dimethylbutanoyl)amino]propanoate;chloride
InChI	InChI=1S/C9H17NO5.Ca.ClH/c1-9(2,5-11)7(14)8(15)10-4-3-6(12)13;;/h7,11,14H,3-5H2,1-2H3,(H,10,15)(H,12,13);;1H/q;+2;/p-2
InChI Key	CQFDFGZLLDNDAQ-UHFFFAOYSA-L
Canonical SMILES	CC(C)(CO)C(C(=O)NCCC(=O)[O-])O.[Cl-].[Ca+2]
Molecular Formula	C9H16CaClNO5
Wikipedia	(+/-)-calcium pantothenate chloride

From Pubchem

Computed Properties

Property Name	Property Value
Molecular Weight	293.757
Hydrogen Bond Donor Count	3
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	5
Complexity	233.0
CACTVS Substructure Key Fingerprint	A A A D c e B y O A A E A A g A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A H g A Q C A A A D h T h g A Y C C A L A A g A I A A G Q G A I A A A A A A A A A A I F I A A A C E B g A g A A E Q A A H F g C Q A A A i A A A J A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A = =
Topological Polar Surface Area	110.0
Monoisotopic Mass	293.034
Exact Mass	293.034
Compound Is Canonicalized	True
Formal Charge	0
Heavy Atom Count	17
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	1
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Isotope Atom Count	0
Covalently-Bonded Unit Count	3

From Pubchem

Taxonomic Classification

Kingdom	Organic compounds
Superclass	Organic acids and derivatives
Class	Carboxylic acids and derivatives
Subclass	Amino acids, peptides, and analogues
Intermediate Tree Nodes	Amino acids and derivatives
Direct Parent	Beta amino acids and derivatives
Alternative Parents	Secondary carboxylic acid amides Organic calcium salts Organic oxides Monocarboxylic acids and derivatives Carbonyl compounds Hydrocarbon derivatives Organic zwitterions N-acyl amines Monosaccharides Primary alcohols Organic chloride salts Organic metal halides Carboxylic acids Secondary alcohols Organonitrogen compounds Carboxylic acid salts
Molecular Framework	Aliphatic acyclic compounds
Substituents	Beta amino acid or derivatives - Fatty amide - Fatty acyl - Monosaccharide - N-acyl-amine - Carboxamide group - Carboxylic acid salt - Secondary carboxylic acid amide - Secondary alcohol - Organic calcium salt - Organic metal halide - Carboxylic acid - Monocarboxylic acid or derivatives - Alcohol - Organooxygen compound - Organonitrogen compound - Primary alcohol - Organic zwitterion - Organic salt - Organic chloride salt - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Carbonyl group - Organic nitrogen compound - Aliphatic acyclic compound
Description	This compound 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.

From ClassyFire