ChemFOnt: Showing chemical card for Taurodehydrocholic acid (CFc000238265)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-14 02:12:21 UTC

Chemfont ID

CFc000238265

Molecule Identification

Common Name

Taurodehydrocholic acid

Definition

4-{2,15-dimethyl-5,9,16-trioxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-14-yl}-N-(2-sulfoethyl)pentanimidic acid belongs to the class of organic compounds known as taurinated bile acids and derivatives. These are bile acid derivatives containing a taurine conjugated to the bile acid moiety. Based on a literature review very few articles have been published on 4-{2,15-dimethyl-5,9,16-trioxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-14-yl}-N-(2-sulfoethyl)pentanimidic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
4-{2,15-dimethyl-5,9,16-trioxotetracyclo[8.7.0.0,.0,]heptadecan-14-yl}-N-(2-sulfoethyl)pentanimidate	Generator
4-{2,15-dimethyl-5,9,16-trioxotetracyclo[8.7.0.0,.0,]heptadecan-14-yl}-N-(2-sulphoethyl)pentanimidate	Generator
4-{2,15-dimethyl-5,9,16-trioxotetracyclo[8.7.0.0,.0,]heptadecan-14-yl}-N-(2-sulphoethyl)pentanimidic acid	Generator
Taurodehydrocholate	Generator

Chemical Formula

C₂₆H₃₉NO₇S

Average Molecular Weight

509.66

Monoisotopic Molecular Weight

509.244723774

IUPAC Name

2-(4-{2,15-dimethyl-5,9,16-trioxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-14-yl}pentanamido)ethane-1-sulfonic acid

Traditional Name

2-(4-{2,15-dimethyl-5,9,16-trioxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-14-yl}pentanamido)ethanesulfonic acid

CAS Registry Number

Not Available

SMILES

CC(CCC(=O)NCCS(O)(=O)=O)C1CCC2C3C(CC(=O)C12C)C1(C)CCC(=O)CC1CC3=O

InChI Identifier

InChI=1S/C26H39NO7S/c1-15(4-7-23(31)27-10-11-35(32,33)34)18-5-6-19-24-20(14-22(30)26(18,19)3)25(2)9-8-17(28)12-16(25)13-21(24)29/h15-16,18-20,24H,4-14H2,1-3H3,(H,27,31)(H,32,33,34)

InChI Key

UBDJSBRKNHQFPD-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as taurinated bile acids and derivatives. These are bile acid derivatives containing a taurine conjugated to the bile acid moiety.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Bile acids, alcohols and derivatives

Direct Parent

Taurinated bile acids and derivatives

Alternative Parents

Substituents

Taurinated bile acid
3-oxosteroid
12-oxosteroid
Oxosteroid
7-oxosteroid
Fatty amide
N-acyl-amine
Fatty acyl
Alkanesulfonic acid
Sulfonyl
Organosulfonic acid
Organosulfonic acid or derivatives
Organic sulfonic acid or derivatives
Carboxamide group
Ketone
Cyclic ketone
Secondary carboxylic acid amide
Carboxylic acid derivative
Organooxygen compound
Organonitrogen compound
Organic oxide
Organic oxygen compound
Organosulfur compound
Hydrocarbon derivative
Carbonyl group
Organic nitrogen compound
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic compounds

External Descriptors

Not Available

Functional Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	0.024 g/L	ALOGPS
logP	1.93	ALOGPS
logP	1.11	ChemAxon
logS	-4.3	ALOGPS
pKa (Strongest Acidic)	-0.72	ChemAxon
pKa (Strongest Basic)	-1.3	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	134.68 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	129.42 m³·mol⁻¹	ChemAxon
Polarizability	55.08 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

HMDB0258743

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

13825716

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

12443257

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for Taurodehydrocholic acid (CFc000238265)

MOL for CFc000238265 (Taurodehydrocholic acid)

3D MOL for CFc000238265 (Taurodehydrocholic acid)

3D SDF for CFc000238265 (Taurodehydrocholic acid)

3D-SDF for CFc000238265 (Taurodehydrocholic acid)

PDB for CFc000238265 (Taurodehydrocholic acid)

3D PDB for CFc000238265 (Taurodehydrocholic acid)

SMILES for CFc000238265 (Taurodehydrocholic acid)

INCHI for CFc000238265 (Taurodehydrocholic acid)

Structure for CFc000238265 (Taurodehydrocholic acid)

3D Structure for CFc000238265 (Taurodehydrocholic acid)