ChemFOnt: Showing chemical card for Taurohyodeoxycholic acid (CFc000042569)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 19:45:09 UTC

Chemfont ID

CFc000042569

Molecule Identification

Common Name

Taurohyodeoxycholic acid

Definition

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
(4R)-4-[(1S,2R,5R,7R,8S,10S,14R,15R)-5,8-Dihydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-14-yl]-N-(2-sulfoethyl)pentanimidate	Generator
(4R)-4-[(1S,2R,5R,7R,8S,10S,14R,15R)-5,8-Dihydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-14-yl]-N-(2-sulphoethyl)pentanimidate	Generator
(4R)-4-[(1S,2R,5R,7R,8S,10S,14R,15R)-5,8-Dihydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-14-yl]-N-(2-sulphoethyl)pentanimidic acid	Generator

Chemical Formula

C₂₆H₄₅NO₆S

Average Molecular Weight

499.71

Monoisotopic Molecular Weight

499.296759347

IUPAC Name

(4R)-4-[(1S,2R,5R,7R,8S,10S,14R,15R)-5,8-dihydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-14-yl]-N-(2-sulfoethyl)pentanimidic acid

Traditional Name

(4R)-4-[(1S,2R,5R,7R,8S,10S,14R,15R)-5,8-dihydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-14-yl]-N-(2-sulfoethyl)pentanimidic acid

CAS Registry Number

Not Available

SMILES

[H][C@@](C)(CCC(O)=NCCS(O)(=O)=O)[C@@]1([H])CCC2([H])[C@]3([H])C[C@]([H])(O)[C@]4([H])C[C@]([H])(O)CC[C@]4(C)[C@@]3([H])CC[C@]12C

InChI Identifier

InChI=1S/C26H45NO6S/c1-16(4-7-24(30)27-12-13-34(31,32)33)19-5-6-20-18-15-23(29)22-14-17(28)8-10-26(22,3)21(18)9-11-25(19,20)2/h16-23,28-29H,4-15H2,1-3H3,(H,27,30)(H,31,32,33)/t16-,17-,18+,19-,20?,21+,22+,23+,25-,26-/m1/s1

InChI Key

HMXPOCDLAFAFNT-ICWMSSAJSA-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
Dihydroxy bile acid, alcohol, or derivatives
Hydroxy bile acid, alcohol, or derivatives
3-hydroxysteroid
6-hydroxysteroid
3-alpha-hydroxysteroid
Hydroxysteroid
Fatty amide
Fatty acyl
N-acyl-amine
Cyclic alcohol
Alkanesulfonic acid
Sulfonyl
Organic sulfonic acid or derivatives
Organosulfonic acid or derivatives
Organosulfonic acid
Secondary alcohol
Secondary carboxylic acid amide
Carboxamide group
Carboxylic acid derivative
Organooxygen compound
Organonitrogen compound
Organic nitrogen compound
Alcohol
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Organic oxygen compound
Organosulfur compound
Carbonyl group
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Exogenous (HMDB: HMDB0062157)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	0.016 g/L	ALOGPS
logP	1.64	ALOGPS
logP	1.58	ChemAxon
logS	-4.5	ALOGPS
pKa (Strongest Acidic)	-1.3	ChemAxon
pKa (Strongest Basic)	6.23	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	127.42 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	131.2 m³·mol⁻¹	ChemAxon
Polarizability	56.62 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

HMDB0062157

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

71752329

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for Taurohyodeoxycholic acid (CFc000042569)

MOL for CFc000042569 (Taurohyodeoxycholic acid)

3D MOL for CFc000042569 (Taurohyodeoxycholic acid)

3D SDF for CFc000042569 (Taurohyodeoxycholic acid)

3D-SDF for CFc000042569 (Taurohyodeoxycholic acid)

PDB for CFc000042569 (Taurohyodeoxycholic acid)

3D PDB for CFc000042569 (Taurohyodeoxycholic acid)

SMILES for CFc000042569 (Taurohyodeoxycholic acid)

INCHI for CFc000042569 (Taurohyodeoxycholic acid)

Structure for CFc000042569 (Taurohyodeoxycholic acid)

3D Structure for CFc000042569 (Taurohyodeoxycholic acid)