ChemFOnt: Showing chemical card for 3,6,7-Trihydroxycholan-24-oic acid (CFc000225826)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-14 01:49:34 UTC

Chemfont ID

CFc000225826

Molecule Identification

Common Name

3,6,7-Trihydroxycholan-24-oic acid

Definition

3,6,7-Trihydroxycholan-24-oic acid belongs to the class of organic compounds known as trihydroxy bile acids, alcohols and derivatives. These are prenol lipids structurally characterized by a bile acid or alcohol which bears three hydroxyl groups. Based on a literature review a significant number of articles have been published on 3,6,7-Trihydroxycholan-24-oic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
3,6,7-Trihydroxycholan-24-Oate	Generator
4-(3,6,7-Trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoate	HMDB
4-{5,8,9-trihydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-14-yl}pentanoate	HMDB
4-{5,8,9-trihydroxy-2,15-dimethyltetracyclo[8.7.0.0,.0,]heptadecan-14-yl}pentanoate	HMDB

Chemical Formula

C₂₄H₄₀O₅

Average Molecular Weight

408.579

Monoisotopic Molecular Weight

408.287574388

IUPAC Name

4-{5,8,9-trihydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-14-yl}pentanoic acid

Traditional Name

hyocholic acid

CAS Registry Number

547-75-1

SMILES

CC(CCC(O)=O)C1CCC2C3C(O)C(O)C4CC(O)CCC4(C)C3CCC12C

InChI Identifier

InChI=1S/C24H40O5/c1-13(4-7-19(26)27)15-5-6-16-20-17(9-11-23(15,16)2)24(3)10-8-14(25)12-18(24)21(28)22(20)29/h13-18,20-22,25,28-29H,4-12H2,1-3H3,(H,26,27)

InChI Key

DKPMWHFRUGMUKF-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as trihydroxy bile acids, alcohols and derivatives. These are prenol lipids structurally characterized by a bile acid or alcohol which bears three hydroxyl 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

Trihydroxy bile acids, alcohols and derivatives

Alternative Parents

Substituents

Trihydroxy bile acid, alcohol, or derivatives
3-hydroxysteroid
6-hydroxysteroid
7-hydroxysteroid
Hydroxysteroid
Cyclic alcohol
Secondary alcohol
Carboxylic acid derivative
Carboxylic acid
Polyol
Monocarboxylic acid or derivatives
Organic oxide
Alcohol
Organic oxygen compound
Hydrocarbon derivative
Carbonyl group
Organooxygen 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	0.069 g/L	ALOGPS
logP	2.16	ALOGPS
logP	2.72	ChemAxon
logS	-3.8	ALOGPS
pKa (Strongest Acidic)	4.6	ChemAxon
pKa (Strongest Basic)	-2.7	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	97.99 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	110.56 m³·mol⁻¹	ChemAxon
Polarizability	47.38 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

HMDB0246290

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

433794

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

495539

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 3,6,7-Trihydroxycholan-24-oic acid (CFc000225826)

MOL for CFc000225826 (3,6,7-Trihydroxycholan-24-oic acid)

3D MOL for CFc000225826 (3,6,7-Trihydroxycholan-24-oic acid)

3D SDF for CFc000225826 (3,6,7-Trihydroxycholan-24-oic acid)

3D-SDF for CFc000225826 (3,6,7-Trihydroxycholan-24-oic acid)

PDB for CFc000225826 (3,6,7-Trihydroxycholan-24-oic acid)

3D PDB for CFc000225826 (3,6,7-Trihydroxycholan-24-oic acid)

SMILES for CFc000225826 (3,6,7-Trihydroxycholan-24-oic acid)

INCHI for CFc000225826 (3,6,7-Trihydroxycholan-24-oic acid)

Structure for CFc000225826 (3,6,7-Trihydroxycholan-24-oic acid)

3D Structure for CFc000225826 (3,6,7-Trihydroxycholan-24-oic acid)