ChemFOnt: Showing chemical card for Trihydroxycholestanoic acid (CFc000238739)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-14 02:13:14 UTC

Chemfont ID

CFc000238739

Molecule Identification

Common Name

Trihydroxycholestanoic acid

Definition

2-(dihydroxymethyl)-6-{2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-14-yl}-2-hydroxyheptanoic acid 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. Based on a literature review very few articles have been published on 2-(dihydroxymethyl)-6-{2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-14-yl}-2-hydroxyheptanoic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
2-(Dihydroxymethyl)-6-{2,15-dimethyltetracyclo[8.7.0.0,.0,]heptadecan-14-yl}-2-hydroxyheptanoate	Generator
Trihydroxycholestanoate	Generator

Chemical Formula

C₂₇H₄₆O₅

Average Molecular Weight

450.66

Monoisotopic Molecular Weight

450.334524581

IUPAC Name

2-(dihydroxymethyl)-6-{2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-14-yl}-2-hydroxyheptanoic acid

Traditional Name

2-(dihydroxymethyl)-6-{2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-14-yl}-2-hydroxyheptanoic acid

CAS Registry Number

Not Available

SMILES

CC(CCCC(O)(C(O)O)C(O)=O)C1CCC2C3CCC4CCCCC4(C)C3CCC12C

InChI Identifier

InChI=1S/C27H46O5/c1-17(7-6-15-27(32,23(28)29)24(30)31)20-11-12-21-19-10-9-18-8-4-5-14-25(18,2)22(19)13-16-26(20,21)3/h17-23,28-29,32H,4-16H2,1-3H3,(H,30,31)

InChI Key

AMIDBPAREATYGJ-UHFFFAOYSA-N

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

26-hydroxysteroid
25-hydroxysteroid
Dihydroxy bile acid, alcohol, or derivatives
Steroid acid
Medium-chain fatty acid
Beta-hydroxy acid
Hydroxy fatty acid
Fatty acyl
Fatty acid
Alpha-hydroxy acid
Hydroxy acid
Tertiary alcohol
Monocarboxylic acid or derivatives
Carbonyl hydrate
Carboxylic acid derivative
Carboxylic acid
Organooxygen compound
Carbonyl group
Alcohol
Organic oxygen compound
Hydrocarbon derivative
Organic oxide
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	0.002 g/L	ALOGPS
logP	4.64	ALOGPS
logP	5.45	ChemAxon
logS	-5.4	ALOGPS
pKa (Strongest Acidic)	3.89	ChemAxon
pKa (Strongest Basic)	-4.4	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	7	ChemAxon
Refractivity	123.99 m³·mol⁻¹	ChemAxon
Polarizability	53.22 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

HMDB0259220

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

76519692

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for Trihydroxycholestanoic acid (CFc000238739)

MOL for CFc000238739 (Trihydroxycholestanoic acid)

3D MOL for CFc000238739 (Trihydroxycholestanoic acid)

3D SDF for CFc000238739 (Trihydroxycholestanoic acid)

3D-SDF for CFc000238739 (Trihydroxycholestanoic acid)

PDB for CFc000238739 (Trihydroxycholestanoic acid)

3D PDB for CFc000238739 (Trihydroxycholestanoic acid)

SMILES for CFc000238739 (Trihydroxycholestanoic acid)

INCHI for CFc000238739 (Trihydroxycholestanoic acid)

Structure for CFc000238739 (Trihydroxycholestanoic acid)

3D Structure for CFc000238739 (Trihydroxycholestanoic acid)