ChemFOnt: Showing chemical card for 3-Hydroxycycloart-24-en-21-oic acid (CFc000019082)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 19:09:53 UTC

Chemfont ID

CFc000019082

Molecule Identification

Common Name

3-Hydroxycycloart-24-en-21-oic acid

Definition

3-Hydroxycycloart-24-en-21-oic acid is found in fruits. 3-Hydroxycycloart-24-en-21-oic acid is a constituent of Lansium domesticum (langsat).

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
3-Hydroxycycloart-24-en-21-Oate	Generator
2-{6-hydroxy-7,7,12,16-tetramethylpentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecan-15-yl}-6-methylhept-5-enoate	Generator

Chemical Formula

C₃₀H₄₈O₃

Average Molecular Weight

456.7003

Monoisotopic Molecular Weight

456.360345402

IUPAC Name

2-{6-hydroxy-7,7,12,16-tetramethylpentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecan-15-yl}-6-methylhept-5-enoic acid

Traditional Name

2-{6-hydroxy-7,7,12,16-tetramethylpentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecan-15-yl}-6-methylhept-5-enoic acid

CAS Registry Number

125302-31-0

SMILES

CC(C)=CCCC(C1CCC2(C)C3CCC4C5(CC35CCC12C)CCC(O)C4(C)C)C(O)=O

InChI Identifier

InChI=1S/C30H48O3/c1-19(2)8-7-9-20(25(32)33)21-12-14-28(6)23-11-10-22-26(3,4)24(31)13-15-29(22)18-30(23,29)17-16-27(21,28)5/h8,20-24,31H,7,9-18H2,1-6H3,(H,32,33)

InChI Key

ATCKKDRMJPISRM-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as cycloartanols and derivatives. These are steroids containing a cycloartanol moiety.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Cycloartanols and derivatives

Direct Parent

Cycloartanols and derivatives

Alternative Parents

Substituents

Cycloartanol-skeleton
9b,19-cyclo-lanostane-skeleton
Cycloartane-skeleton
Triterpenoid
Hydroxy bile acid, alcohol, or derivatives
Monohydroxy bile acid, alcohol, or derivatives
Bile acid, alcohol, or derivatives
Steroid acid
3-hydroxysteroid
Hydroxysteroid
Medium-chain fatty acid
Hydroxy fatty acid
Fatty acyl
Fatty acid
Unsaturated fatty acid
Cyclic alcohol
Secondary alcohol
Carboxylic acid
Carboxylic acid derivative
Monocarboxylic acid or derivatives
Alcohol
Organic oxygen compound
Hydrocarbon derivative
Carbonyl group
Organic oxide
Organooxygen compound
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic compounds

External Descriptors

Not Available

Functional Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Excreta

Biofluid or Excreta

Urine (HMDB: HMDB0038177)

Tissue

Nervous tissue

Hepatic tissue (HMDB: HMDB0038177)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0038177)

Source

Endogenous

Endogenous (HMDB: HMDB0038177)

Plant

Plant (HMDB: HMDB0038177)

Animal

Animal (HMDB: HMDB0038177)

Exogenous

Food

Food (HMDB: HMDB0038177)

Fruit

Fruits (FooDB: FOOD00871)

Exogenous (HMDB: HMDB0038177)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid Peroxidation (HMDB: HMDB0038177)

Biochemical pathway

Metabolic pathway

Fatty Acid Metabolism (HMDB: HMDB0038177)

Lipid metabolism pathway (HMDB: HMDB0038177)

Cellular process

Cell signaling (HMDB: HMDB0038177)

Biochemical process

Lipid transport (HMDB: HMDB0038177)

Role

Biological role

Membrane stabilizer (HMDB: HMDB0038177)

Molecular messenger

Signaling molecule (HMDB: HMDB0038177)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0038177)

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	0.0006 g/L	ALOGPS
logP	5.76	ALOGPS
logP	6.48	ChemAxon
logS	-5.9	ALOGPS
pKa (Strongest Acidic)	4.8	ChemAxon
pKa (Strongest Basic)	-0.84	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	57.53 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	133.72 m³·mol⁻¹	ChemAxon
Polarizability	55.69 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

HMDB0038177

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB017416

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

14486857

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 3-Hydroxycycloart-24-en-21-oic acid (CFc000019082)

MOL for CFc000019082 (3-Hydroxycycloart-24-en-21-oic acid)

3D MOL for CFc000019082 (3-Hydroxycycloart-24-en-21-oic acid)

3D SDF for CFc000019082 (3-Hydroxycycloart-24-en-21-oic acid)

3D-SDF for CFc000019082 (3-Hydroxycycloart-24-en-21-oic acid)

PDB for CFc000019082 (3-Hydroxycycloart-24-en-21-oic acid)

3D PDB for CFc000019082 (3-Hydroxycycloart-24-en-21-oic acid)

SMILES for CFc000019082 (3-Hydroxycycloart-24-en-21-oic acid)

INCHI for CFc000019082 (3-Hydroxycycloart-24-en-21-oic acid)

Structure for CFc000019082 (3-Hydroxycycloart-24-en-21-oic acid)

3D Structure for CFc000019082 (3-Hydroxycycloart-24-en-21-oic acid)