ChemFOnt: Showing chemical card for arachidyl amido cholanoic acid (CFc000228095)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-14 01:53:42 UTC

Chemfont ID

CFc000228095

Molecule Identification

Common Name

arachidyl amido cholanoic acid

Definition

BCP19722 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 BCP19722.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
Arachidyl amido cholanoate	Generator

Chemical Formula

C₄₄H₇₉NO₅

Average Molecular Weight

702.118

Monoisotopic Molecular Weight

701.595824648

IUPAC Name

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

Traditional Name

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

CAS Registry Number

Not Available

SMILES

CCCCCCCCCCCCCCCCCCCC(=O)NC1CCC2(C)C(CC(O)C3C4CCC(C(C)CCC(O)=O)C4(C)C(O)CC23)C1

InChI Identifier

InChI=1S/C44H79NO5/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-40(48)45-34-27-28-43(3)33(29-34)30-38(46)42-36-25-24-35(32(2)23-26-41(49)50)44(36,4)39(47)31-37(42)43/h32-39,42,46-47H,5-31H2,1-4H3,(H,45,48)(H,49,50)

InChI Key

SHKXZIQNFMOPBS-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

Dihydroxy bile acid, alcohol, or derivatives
Steroidal alkaloid
Pregnane-type alkaloid
7-hydroxysteroid
Hydroxysteroid
12-hydroxysteroid
Azasteroid
Alkaloid or derivatives
Cyclic alcohol
Secondary alcohol
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Monocarboxylic acid or derivatives
Carboxylic acid
Carboxylic acid derivative
Carboximidic acid derivative
Carboximidic acid
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Organonitrogen 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	7.8e-05 g/L	ALOGPS
logP	8.31	ALOGPS
logP	10.45	ChemAxon
logS	-7	ALOGPS
pKa (Strongest Acidic)	4.48	ChemAxon
pKa (Strongest Basic)	-0.088	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	106.86 Å²	ChemAxon
Rotatable Bond Count	23	ChemAxon
Refractivity	204.73 m³·mol⁻¹	ChemAxon
Polarizability	90.57 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	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

13251031

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

18504768

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for arachidyl amido cholanoic acid (CFc000228095)

MOL for CFc000228095 (arachidyl amido cholanoic acid)

3D MOL for CFc000228095 (arachidyl amido cholanoic acid)

3D SDF for CFc000228095 (arachidyl amido cholanoic acid)

3D-SDF for CFc000228095 (arachidyl amido cholanoic acid)

PDB for CFc000228095 (arachidyl amido cholanoic acid)

3D PDB for CFc000228095 (arachidyl amido cholanoic acid)

SMILES for CFc000228095 (arachidyl amido cholanoic acid)

INCHI for CFc000228095 (arachidyl amido cholanoic acid)

Structure for CFc000228095 (arachidyl amido cholanoic acid)

3D Structure for CFc000228095 (arachidyl amido cholanoic acid)