ChemFOnt: Showing chemical card for (25R)-3beta-hydroxycholest-5-en-7-one-26-oate (CFc000043025)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 19:45:51 UTC

Chemfont ID

CFc000043025

Molecule Identification

Common Name

(25R)-3beta-hydroxycholest-5-en-7-one-26-oate

Definition

(25R)-3beta-hydroxycholest-5-en-7-one-26-oate is also known as (3beta,25R)-3-Hydroxy-7-oxocholest-5-en-26-Oate. (25R)-3beta-hydroxycholest-5-en-7-one-26-oate is considered to be practically insoluble (in water) and acidic

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
(25R)-3b-Hydroxycholest-5-en-7-one-26-Oate	Generator
(25R)-3b-Hydroxycholest-5-en-7-one-26-Oic acid	Generator
(25R)-3beta-Hydroxycholest-5-en-7-one-26-Oic acid	Generator
(25R)-3Β-hydroxycholest-5-en-7-one-26-Oate	Generator
(25R)-3Β-hydroxycholest-5-en-7-one-26-Oic acid	Generator
(3b,25R)-3-Hydroxy-7-oxocholest-5-en-26-Oate	HMDB
(3b,25R)-3-Hydroxy-7-oxocholest-5-en-26-Oic acid	HMDB
(3beta,25R)-3-Hydroxy-7-oxocholest-5-en-26-Oate	HMDB
(3beta,25R)-3-Hydroxy-7-oxocholest-5-en-26-Oic acid	HMDB
(3Β,25R)-3-hydroxy-7-oxocholest-5-en-26-Oate	HMDB
(3Β,25R)-3-hydroxy-7-oxocholest-5-en-26-Oic acid	HMDB
(25R)-3beta-Hydroxycholest-5-en-7-one-26-Oate	Generator

Chemical Formula

C₂₇H₄₂O₄

Average Molecular Weight

430.629

Monoisotopic Molecular Weight

430.308309832

IUPAC Name

6-{5-hydroxy-2,15-dimethyl-9-oxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-7-en-14-yl}-2-methylheptanoic acid

Traditional Name

6-{5-hydroxy-2,15-dimethyl-9-oxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-7-en-14-yl}-2-methylheptanoic acid

CAS Registry Number

Not Available

SMILES

CC(CCCC(C)C(O)=O)C1CCC2C3C(CCC12C)C1(C)CCC(O)CC1=CC3=O

InChI Identifier

InChI=1S/C27H42O4/c1-16(6-5-7-17(2)25(30)31)20-8-9-21-24-22(11-13-27(20,21)4)26(3)12-10-19(28)14-18(26)15-23(24)29/h15-17,19-22,24,28H,5-14H2,1-4H3,(H,30,31)

InChI Key

QOEPZHFZXUROGV-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as monohydroxy bile acids, alcohols and derivatives. These are bile acids, alcohols or any of their derivatives bearing a hydroxyl group.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Bile acids, alcohols and derivatives

Direct Parent

Monohydroxy bile acids, alcohols and derivatives

Alternative Parents

Substituents

Monohydroxy bile acid, alcohol, or derivatives
Steroid acid
3-hydroxy-delta-5-steroid
3-hydroxysteroid
7-oxosteroid
Oxosteroid
Hydroxysteroid
Delta-5-steroid
Medium-chain fatty acid
Cyclohexenone
Hydroxy fatty acid
Fatty acyl
Cyclic alcohol
Secondary alcohol
Ketone
Carboxylic acid derivative
Carboxylic acid
Monocarboxylic acid or derivatives
Organic oxide
Organic oxygen compound
Carbonyl group
Hydrocarbon derivative
Organooxygen compound
Alcohol
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Exogenous (HMDB: HMDB0062613)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	0.0036 g/L	ALOGPS
logP	4.82	ALOGPS
logP	5.49	ChemAxon
logS	-5.1	ALOGPS
pKa (Strongest Acidic)	4.83	ChemAxon
pKa (Strongest Basic)	-1.4	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	74.6 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	122.95 m³·mol⁻¹	ChemAxon
Polarizability	51.19 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

HMDB0062613

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

76468054

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for (25R)-3beta-hydroxycholest-5-en-7-one-26-oate (CFc000043025)

MOL for CFc000043025 ((25R)-3beta-hydroxycholest-5-en-7-one-26-oate)

3D MOL for CFc000043025 ((25R)-3beta-hydroxycholest-5-en-7-one-26-oate)

3D SDF for CFc000043025 ((25R)-3beta-hydroxycholest-5-en-7-one-26-oate)

3D-SDF for CFc000043025 ((25R)-3beta-hydroxycholest-5-en-7-one-26-oate)

PDB for CFc000043025 ((25R)-3beta-hydroxycholest-5-en-7-one-26-oate)

3D PDB for CFc000043025 ((25R)-3beta-hydroxycholest-5-en-7-one-26-oate)

SMILES for CFc000043025 ((25R)-3beta-hydroxycholest-5-en-7-one-26-oate)

INCHI for CFc000043025 ((25R)-3beta-hydroxycholest-5-en-7-one-26-oate)

Structure for CFc000043025 ((25R)-3beta-hydroxycholest-5-en-7-one-26-oate)

3D Structure for CFc000043025 ((25R)-3beta-hydroxycholest-5-en-7-one-26-oate)