ContaminantDB: ALGINATE, CALCIUM

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

Record Information

Version

1.0

Creation Date

2016-05-19 01:52:58 UTC

Update Date

2016-11-09 01:09:23 UTC

Accession Number

CHEM004629

Identification

Common Name

ALGINATE, CALCIUM

Class

Small Molecule

Description

An organic calcium salt composed of calcium cations and atorvastatin anions in a 1:2 ratio.

Contaminant Sources

EAFUS Chemicals
FooDB Chemicals
HPV EPA Chemicals
OECD HPV Chemicals
ToxCast & Tox21 Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
Atorvastan	ChEBI
Calcium (betar,deltar)-2-(p-fluorophenyl)-beta,delta-dihydroxy-5-isopropyl-3-phenyl-4-(phenylcarbamoyl)pyrrole-1-heptanoate (1:2)	ChEBI
Lipitor	ChEBI
Liprimar	ChEBI
Calcium (betar,deltar)-2-(p-fluorophenyl)-b,delta-dihydroxy-5-isopropyl-3-phenyl-4-(phenylcarbamoyl)pyrrole-1-heptanoate (1:2)	Generator
Calcium (betar,deltar)-2-(p-fluorophenyl)-b,delta-dihydroxy-5-isopropyl-3-phenyl-4-(phenylcarbamoyl)pyrrole-1-heptanoic acid (1:2)	Generator
Calcium (betar,deltar)-2-(p-fluorophenyl)-beta,delta-dihydroxy-5-isopropyl-3-phenyl-4-(phenylcarbamoyl)pyrrole-1-heptanoic acid (1:2)	Generator
Calcium (betar,deltar)-2-(p-fluorophenyl)-β,δ-dihydroxy-5-isopropyl-3-phenyl-4-(phenylcarbamoyl)pyrrole-1-heptanoate (1:2)	Generator
Calcium (betar,deltar)-2-(p-fluorophenyl)-β,δ-dihydroxy-5-isopropyl-3-phenyl-4-(phenylcarbamoyl)pyrrole-1-heptanoic acid (1:2)	Generator
Calcium (betar,deltar)-2-(P-fluorophenyl)-b,δ-dihydroxy-5-isopropyl-3-phenyl-4-(phenylcarbamoyl)pyrrole-1-heptanoate (1:2)	Generator
Calcium (betar,deltar)-2-(P-fluorophenyl)-b,δ-dihydroxy-5-isopropyl-3-phenyl-4-(phenylcarbamoyl)pyrrole-1-heptanoic acid (1:2)	Generator
Calcium, atorvastatin	MeSH
Trihydrate, atorvastatin calcium	MeSH
Atorvastatin calcium trihydrate	MeSH
Liptonorm	MeSH
Calcium salt atorvastatin	MeSH
Anhydrous, atorvastatin calcium	MeSH
Calcium hydrate, atorvastatin	MeSH
Calcium trihydrate, atorvastatin	MeSH
Hydrate, atorvastatin calcium	MeSH
Atorvastatin calcium anhydrous	MeSH
Atorvastatin, calcium salt	MeSH
Calcium anhydrous, atorvastatin	MeSH
Atorvastatin	MeSH
Atorvastatin calcium hydrate	MeSH
(3R,5R)-7-(2-(4-Fluorophenyl)-5-isopropyl-3-phenyl-4-(phenylcarbamoyl)-1H-pyrrol-1-yl)-3,5-dihydroxyheptanoic acid	MeSH

Chemical Formula

C₆₆H₆₈CaF₂N₄O₁₀

Average Molecular Mass

1155.342 g/mol

Monoisotopic Mass

1154.453 g/mol

CAS Registry Number

9005-35-0

IUPAC Name

calcium bis((3R,5R)-7-[2-(4-fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-(propan-2-yl)-1H-pyrrol-1-yl]-3,5-dihydroxyheptanoate)

Traditional Name

calcium bis(atorvastatin(1-))

SMILES

[Ca++].CC(C)C1=C(C(=O)NC2=CC=CC=C2)C(=C(N1CC[C@@H](O)C[C@@H](O)CC([O-])=O)C1=CC=C(F)C=C1)C1=CC=CC=C1.CC(C)C1=C(C(=O)NC2=CC=CC=C2)C(=C(N1CC[C@@H](O)C[C@@H](O)CC([O-])=O)C1=CC=C(F)C=C1)C1=CC=CC=C1

InChI Identifier

InChI=1S/2C33H35FN2O5.Ca/c2*1-21(2)31-30(33(41)35-25-11-7-4-8-12-25)29(22-9-5-3-6-10-22)32(23-13-15-24(34)16-14-23)36(31)18-17-26(37)19-27(38)20-28(39)40;/h2*3-16,21,26-27,37-38H,17-20H2,1-2H3,(H,35,41)(H,39,40);/q;;+2/p-2/t2*26-,27-;/m11./s1

InChI Key

FQCKMBLVYCEXJB-MNSAWQCASA-L

Chemical Taxonomy

Description

belongs to the class of organic compounds known as diphenylpyrroles. These are aromatic heterocyclic compounds with a structure based on a pyrrole ring linked to exactly two phenyl groups.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Pyrroles

Sub Class

Substituted pyrroles

Direct Parent

Diphenylpyrroles

Alternative Parents

Substituents

2,3-diphenylpyrrole
Aromatic anilide
Medium-chain hydroxy acid
Medium-chain fatty acid
Pyrrole-3-carboxylic acid or derivatives
Pyrrole-3-carboxamide
Heterocyclic fatty acid
Halogenated fatty acid
Halobenzene
Fluorobenzene
Beta-hydroxy acid
Hydroxy fatty acid
Aryl halide
Fatty acid
Fatty acyl
Aryl fluoride
Monocyclic benzene moiety
Hydroxy acid
Benzenoid
Heteroaromatic compound
Vinylogous amide
Carboxylic acid salt
Carboxamide group
Secondary alcohol
Secondary carboxylic acid amide
Organic calcium salt
Carboximidic acid
Carboximidic acid derivative
Organic metal halide
Carboxylic acid derivative
Carboxylic acid
Azacycle
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Monocarboxylic acid or derivatives
Hydrocarbon derivative
Alcohol
Organic oxide
Organopnictogen compound
Carbonyl group
Organic salt
Organic nitrogen compound
Organic zwitterion
Organooxygen compound
Organonitrogen compound
Organic oxygen compound
Organohalogen compound
Organofluoride
Aromatic heteromonocyclic compound

Molecular Framework

Not Available

External Descriptors

organic calcium salt (CHEBI:50686 )

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	8.2e-05 g/L	ALOGPS
logP	6.98	ALOGPS
logP	5.39	ChemAxon
logS	-7.2	ALOGPS
pKa (Strongest Acidic)	4.33	ChemAxon
pKa (Strongest Basic)	-2.7	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	114.62 Å²	ChemAxon
Rotatable Bond Count	24	ChemAxon
Refractivity	169.04 m³·mol⁻¹	ChemAxon
Polarizability	58.73 Å³	ChemAxon
Number of Rings	8	ChemAxon
Bioavailability	0	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	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

DBSALT000011

HMDB ID

Not Available

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

Atorvastatin

Chemspider ID

Not Available

ChEBI ID

50686

PubChem Compound ID

60822

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

ALGINATE, CALCIUM (CHEM004629)

Structure for CHEM004629: ALGINATE, CALCIUM