ContaminantDB: Calcium Gluceptate

Identification Taxonomy Biological Properties Physical Properties Toxicity Profile Spectra Concentrations Links References XML

Record Information

Version

1.0

Creation Date

2016-05-25 18:19:43 UTC

Update Date

2016-11-09 01:17:25 UTC

Accession Number

CHEM022090

Identification

Common Name

Calcium Gluceptate

Class

Small Molecule

Description

Calcium supplements such as Calcium glucoheptonate are taken by individuals who are unable to get enough calcium in their regular diet or who have a need for more calcium. They are used to prevent or treat several conditions that may cause hypocalcemia (not enough calcium in the blood). The body needs calcium to make strong bones. Calcium is also needed for the heart, muscles, and nervous system to work properly.

Contaminant Sources

HMDB Contaminants - Urine

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
Calcii glucoheptonas	ChEBI
Calcium (2xi)-D-gluco-heptonate	ChEBI
Calcium bis[(2xi)-D-glycero-D-gulo-heptonate]	ChEBI
Calcium bis[(2xi)-D-glycero-D-ido-heptonate]	ChEBI
Calcium bis[(3R,4S,5R,6R)-2,3,4,5,6,7-hexahydroxyheptanoate]	ChEBI
Calcium gluceptate	ChEBI
Calcium glucoheptonate (1:2)	ChEBI
Glucoheptonate de calcium	ChEBI
Glucoheptonato calcico	ChEBI
Calcium (2xi)-D-gluco-heptonic acid	Generator
Calcium bis[(2xi)-D-glycero-D-gulo-heptonic acid]	Generator
Calcium bis[(2xi)-D-glycero-D-ido-heptonic acid]	Generator
Calcium bis[(3R,4S,5R,6R)-2,3,4,5,6,7-hexahydroxyheptanoic acid]	Generator
Calcium gluceptic acid	Generator
Calcium glucoheptonic acid (1:2)	Generator
Glucoheptonic acid de calcium	Generator
Calcium glucoheptonic acid	Generator
Calcium glucoheptonate	HMDB, KEGG
Trimethylene chlorobromide	HMDB
alpha-Glucoheptonic acid, calcium salt (2:1)	MeSH
Glucoheptonic acid	MeSH
alpha-Glucoheptonic acid, potassium salt	MeSH
Copper glucoheptonate	MeSH
alpha-Glucoheptonic acid	MeSH
alpha-Glucoheptonic acid, calcium salt (2:1), heptahydrate	MeSH
alpha-Glucoheptonic acid, sodium salt	MeSH
alpha-Glucoheptonic acid, magnesium salt (2:1)	MeSH
Glucoheptonate	MeSH

Chemical Formula

C₁₄H₂₆CaO₁₆

Average Molecular Mass

490.425 g/mol

Monoisotopic Mass

490.085 g/mol

CAS Registry Number

29039-00-7

IUPAC Name

calcium bis((3R,4S,5R,6R)-2,3,4,5,6,7-hexahydroxyheptanoate)

Traditional Name

calcium bis((2xi)-D-gluco-heptonate)

SMILES

[Ca++].OC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)C(O)C([O-])=O.OC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)C(O)C([O-])=O

InChI Identifier

InChI=1S/2C7H14O8.Ca/c2*8-1-2(9)3(10)4(11)5(12)6(13)7(14)15;/h2*2-6,8-13H,1H2,(H,14,15);/q;;+2/p-2/t2*2-,3-,4+,5-,6?;/m11./s1

InChI Key

FATUQANACHZLRT-KMRXSBRUSA-L

Chemical Taxonomy

Description

belongs to the class of organic compounds known as sugar acids and derivatives. Sugar acids and derivatives are compounds containing a saccharide unit which bears a carboxylic acid group.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbohydrates and carbohydrate conjugates

Direct Parent

Sugar acids and derivatives

Alternative Parents

Substituents

Heptose monosaccharide
Medium-chain hydroxy acid
Medium-chain fatty acid
Beta-hydroxy acid
Hydroxy fatty acid
Sugar acid
Fatty acyl
Fatty acid
Hydroxy acid
Monosaccharide
Carboxylic acid salt
Secondary alcohol
Organic calcium salt
Carboxylic acid derivative
Carboxylic acid
Monocarboxylic acid or derivatives
Polyol
Hydrocarbon derivative
Alcohol
Organic oxide
Organic salt
Organic zwitterion
Primary alcohol
Carbonyl group
Aliphatic acyclic compound

Molecular Framework

Not Available

External Descriptors

calcium salt (CHEBI:3314 )

Biological Properties

Status

Detected and Not Quantified

Origin

Not Available

Cellular Locations

Not Available

Biofluid Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Applications

Not Available

Biological Roles

Not Available

Chemical Roles

Not Available

Physical Properties

State

Not Available

Appearance

Not Available

Experimental Properties

Property	Value
Melting Point	Not Available
Boiling Point	Not Available
Solubility	Not Available

Predicted Properties

Property	Value	Source
Water Solubility	39.8 g/L	ALOGPS
logP	-1.9	ALOGPS
logP	-4	ChemAxon
logS	-1.1	ALOGPS
pKa (Strongest Acidic)	3.38	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	161.51 Å²	ChemAxon
Rotatable Bond Count	12	ChemAxon
Refractivity	55.07 m³·mol⁻¹	ChemAxon
Polarizability	19.35 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	0	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Not Available

Toxicity Profile

Route of Exposure

Not Available

Mechanism of Toxicity

Not Available

Metabolism

Not Available

Toxicity Values

Not Available

Lethal Dose

Not Available

Carcinogenicity (IARC Classification)

Not Available

Uses/Sources

Not Available

Minimum Risk Level

Not Available

Health Effects

Not Available

Symptoms

Not Available

Treatment

Not Available

Concentrations

Not Available

External Links

DrugBank ID

DB00326

HMDB ID

HMDB0014471

FooDB ID

Not Available

Phenol Explorer ID

Not Available

KNApSAcK ID

Not Available

BiGG ID

Not Available

BioCyc ID

Not Available

METLIN ID

Not Available

PDB ID

Not Available

Wikipedia Link

Calcium glucoheptonate

Chemspider ID

Not Available

ChEBI ID

3314

PubChem Compound ID

62859

Kegg Compound ID

Not Available

YMDB ID

Not Available

ECMDB ID

Not Available

References

Synthesis Reference

Not Available

MSDS

Not Available

General References

Not Available

Calcium Gluceptate (CHEM022090)

Structure for CHEM022090: Calcium Gluceptate