ChemFOnt: Showing chemical card for 3,7,12-Trihydroxy-7-methylcholanoic acid (CFc000226809)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-14 01:51:22 UTC

Chemfont ID

CFc000226809

Molecule Identification

Common Name

3,7,12-Trihydroxy-7-methylcholanoic acid

Definition

4-{5,9,16-trihydroxy-2,9,15-trimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-14-yl}pentanoic 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 very few articles have been published on 4-{5,9,16-trihydroxy-2,9,15-trimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-14-yl}pentanoic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
4-{5,9,16-trihydroxy-2,9,15-trimethyltetracyclo[8.7.0.0,.0,]heptadecan-14-yl}pentanoate	Generator
7-Methyl-cholate	Generator
3,7,12-Trihydroxy-7-methylcholanoic acid	MeSH
7 alpha-Methylursocholic acid	MeSH
7 beta-Methylcholic acid	MeSH
7-Methylursocholic acid	MeSH
7-Methylcholic acid	MeSH

Chemical Formula

C₂₅H₄₂O₅

Average Molecular Weight

422.606

Monoisotopic Molecular Weight

422.303224452

IUPAC Name

4-{5,9,16-trihydroxy-2,9,15-trimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-14-yl}pentanoic acid

Traditional Name

4-{5,9,16-trihydroxy-2,9,15-trimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-14-yl}pentanoic acid

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C25H42O5/c1-14(5-8-21(28)29)17-6-7-18-22-19(12-20(27)25(17,18)4)23(2)10-9-16(26)11-15(23)13-24(22,3)30/h14-20,22,26-27,30H,5-13H2,1-4H3,(H,28,29)

InChI Key

YSLVYCWXAPPBIQ-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
7-hydroxysteroid
Hydroxysteroid
12-hydroxysteroid
3-hydroxysteroid
Tertiary alcohol
Cyclic alcohol
Secondary alcohol
Polyol
Monocarboxylic acid or derivatives
Carboxylic acid
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Alcohol
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	0.042 g/L	ALOGPS
logP	2.59	ALOGPS
logP	2.76	ChemAxon
logS	-4	ALOGPS
pKa (Strongest Acidic)	4.37	ChemAxon
pKa (Strongest Basic)	-0.016	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	115.43 m³·mol⁻¹	ChemAxon
Polarizability	49.2 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	No	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

14855203

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

13799243

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 3,7,12-Trihydroxy-7-methylcholanoic acid (CFc000226809)

MOL for CFc000226809 (3,7,12-Trihydroxy-7-methylcholanoic acid)

3D MOL for CFc000226809 (3,7,12-Trihydroxy-7-methylcholanoic acid)

3D SDF for CFc000226809 (3,7,12-Trihydroxy-7-methylcholanoic acid)

3D-SDF for CFc000226809 (3,7,12-Trihydroxy-7-methylcholanoic acid)

PDB for CFc000226809 (3,7,12-Trihydroxy-7-methylcholanoic acid)

3D PDB for CFc000226809 (3,7,12-Trihydroxy-7-methylcholanoic acid)

SMILES for CFc000226809 (3,7,12-Trihydroxy-7-methylcholanoic acid)

INCHI for CFc000226809 (3,7,12-Trihydroxy-7-methylcholanoic acid)

Structure for CFc000226809 (3,7,12-Trihydroxy-7-methylcholanoic acid)

3D Structure for CFc000226809 (3,7,12-Trihydroxy-7-methylcholanoic acid)