ContaminantDB: Sodium deoxycholate

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

Record Information

Version

1.0

Creation Date

2016-05-22 04:17:31 UTC

Update Date

2016-11-09 01:15:35 UTC

Accession Number

CHEM017384

Identification

Common Name

Sodium deoxycholate

Class

Small Molecule

Description

Contaminant Sources

ToxCast & Tox21 Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
Deoxycholate sodium	ChEBI
Deoxycholic acid sodium salt	ChEBI
Desoxycholate sodium	ChEBI
Sodium 7-deoxycholate	ChEBI
Sodium desoxycholate	ChEBI
Deoxycholic acid sodium	Generator
Deoxycholate sodium salt	Generator
Desoxycholic acid sodium	Generator
Sodium 7-deoxycholic acid	Generator
Sodium desoxycholic acid	Generator
Sodium deoxycholic acid	Generator
Sodium;(4R)-4-[(3R,5R,8R,9S,10S,12S,13R,14S,17R)-3,12-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid	Generator
12beta-Isomer deoxycholic acid	MeSH
3beta-Isomer deoxycholic acid	MeSH
5alpha-Isomer deoxycholic acid	MeSH
Acid, 5alpha-isomer deoxycholic	MeSH
Acid, choleic	MeSH
Acid, deoxycholic	MeSH
Acid, desoxycholic	MeSH
Acid, dihydroxycholanoic	MeSH
Acid, lagodeoxycholic	MeSH
Choleic acid	MeSH
Deoxycholate	MeSH
Deoxycholate, sodium	MeSH
Deoxycholic acid	MeSH
Deoxycholic acid, 12beta isomer	MeSH
Deoxycholic acid, 12beta-isomer	MeSH
Deoxycholic acid, 3beta isomer	MeSH
Deoxycholic acid, 3beta-isomer	MeSH
Deoxycholic acid, 5alpha isomer	MeSH
Deoxycholic acid, 5alpha-isomer	MeSH
Deoxycholic acid, disodium salt	MeSH
Deoxycholic acid, magnesium (2:1) salt	MeSH
Deoxycholic acid, monoammonium salt	MeSH
Deoxycholic acid, monopotassium salt	MeSH
Deoxycholic acid, monosodium salt	MeSH
Deoxycholic acid, sodium salt, 12beta-isomer	MeSH
Desoxycholic acid	MeSH
Dihydroxycholanoic acid	MeSH
Lagodeoxycholic acid	MeSH
Sodium deoxycholate	MeSH

Chemical Formula

C₂₄H₃₉NaO₄

Average Molecular Mass

414.562 g/mol

Monoisotopic Mass

414.275 g/mol

CAS Registry Number

302-95-4

IUPAC Name

sodium (4R)-4-[(1S,2S,5R,7R,10R,11S,14R,15R,16S)-5,16-dihydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-14-yl]pentanoate

Traditional Name

sodium deoxycholate

SMILES

[Na+].[H][C@@](C)(CCC([O-])=O)[C@@]1([H])CC[C@@]2([H])[C@]3([H])CC[C@]4([H])C[C@]([H])(O)CC[C@]4(C)[C@@]3([H])C[C@]([H])(O)[C@]12C

InChI Identifier

InChI=1S/C24H40O4.Na/c1-14(4-9-22(27)28)18-7-8-19-17-6-5-15-12-16(25)10-11-23(15,2)20(17)13-21(26)24(18,19)3;/h14-21,25-26H,4-13H2,1-3H3,(H,27,28);/q;+1/p-1/t14-,15-,16-,17+,18-,19+,20+,21+,23+,24-;/m1./s1

InChI Key

FHHPUSMSKHSNKW-SMOYURAASA-M

Chemical Taxonomy

Description

belongs to the class of organic compounds known as dihydroxy bile acids, alcohols and derivatives. Dihydroxy bile acids, alcohols and derivatives are compounds containing or derived from a bile acid or alcohol, and which bears exactly two carboxylic acid groups.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Bile acids, alcohols and derivatives

Direct Parent

Dihydroxy bile acids, alcohols and derivatives

Alternative Parents

Substituents

Dihydroxy bile acid, alcohol, or derivatives
3-hydroxysteroid
12-hydroxysteroid
Hydroxysteroid
3-alpha-hydroxysteroid
Cyclic alcohol
Carboxylic acid salt
Secondary alcohol
Carboxylic acid derivative
Carboxylic acid
Organic alkali metal salt
Monocarboxylic acid or derivatives
Organic sodium salt
Hydrocarbon derivative
Alcohol
Organic oxide
Organic oxygen compound
Organic salt
Carbonyl group
Organooxygen compound
Organic zwitterion
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic compounds

External Descriptors

bile acid salt (CHEBI:9177 )

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	0.012 g/L	ALOGPS
logP	4.12	ALOGPS
logP	3.79	ChemAxon
logS	-4.5	ALOGPS
pKa (Strongest Acidic)	4.65	ChemAxon
pKa (Strongest Basic)	-0.35	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	80.59 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	120.03 m³·mol⁻¹	ChemAxon
Polarizability	46.02 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-056r-0009000000-26fe6c32c719b3759f18	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-056r-0009000000-b0c4dfbbc6ca98544bad	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-00or-2009000000-4411f8e3179b432f712d	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-00di-0009000000-16cf051c3682730a2e22	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-00di-0009000000-419593e9defb8c6d50ea	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-056r-1009000000-dc23fd2761af525d64e5	Spectrum

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

Not Available

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

Deoxycholic acid

Chemspider ID

Not Available

ChEBI ID

9177

PubChem Compound ID

91448

Kegg Compound ID

C11171

YMDB ID

Not Available

ECMDB ID

Not Available

References

Synthesis Reference

Not Available

MSDS

Not Available

General References

Not Available

Sodium deoxycholate (CHEM017384)

Structure for CHEM017384: Sodium deoxycholate