ChemFOnt: Showing chemical card for 7-[(1R,2R,3R)-3-Hydroxy-2-[(3R)-3-hydroxy-4,4-dimethyloct-1-enyl]-5-oxocyclopentyl]hept-2-enoic acid (CFc000226700)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-14 01:51:10 UTC

Chemfont ID

CFc000226700

Molecule Identification

Common Name

7-[(1R,2R,3R)-3-Hydroxy-2-[(3R)-3-hydroxy-4,4-dimethyloct-1-enyl]-5-oxocyclopentyl]hept-2-enoic acid

Definition

7-[(1R,2R,3R)-3-Hydroxy-2-[(3R)-3-hydroxy-4,4-dimethyloct-1-enyl]-5-oxocyclopentyl]hept-2-enoic acid belongs to the class of organic compounds known as long-chain fatty acids. These are fatty acids with an aliphatic tail that contains between 13 and 21 carbon atoms. Based on a literature review a small amount of articles have been published on 7-[(1R,2R,3R)-3-Hydroxy-2-[(3R)-3-hydroxy-4,4-dimethyloct-1-enyl]-5-oxocyclopentyl]hept-2-enoic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
7-[(1R,2R,3R)-3-Hydroxy-2-[(3R)-3-hydroxy-4,4-dimethyloct-1-enyl]-5-oxocyclopentyl]hept-2-enoate	Generator
7-[3-Hydroxy-2-(3-hydroxy-4,4-dimethyloct-1-en-1-yl)-5-oxocyclopentyl]hept-2-enoate	HMDB

Chemical Formula

C₂₂H₃₆O₅

Average Molecular Weight

380.525

Monoisotopic Molecular Weight

380.256274259

IUPAC Name

7-[3-hydroxy-2-(3-hydroxy-4,4-dimethyloct-1-en-1-yl)-5-oxocyclopentyl]hept-2-enoic acid

Traditional Name

7-[3-hydroxy-2-(3-hydroxy-4,4-dimethyloct-1-en-1-yl)-5-oxocyclopentyl]hept-2-enoic acid

CAS Registry Number

Not Available

SMILES

CCCCC(C)(C)C(O)C=CC1C(O)CC(=O)C1CCCCC=CC(O)=O

InChI Identifier

InChI=1S/C22H36O5/c1-4-5-14-22(2,3)20(25)13-12-17-16(18(23)15-19(17)24)10-8-6-7-9-11-21(26)27/h9,11-13,16-17,19-20,24-25H,4-8,10,14-15H2,1-3H3,(H,26,27)

InChI Key

QKSCEMRWJSJFCT-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as long-chain fatty acids. These are fatty acids with an aliphatic tail that contains between 13 and 21 carbon atoms.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty acids and conjugates

Direct Parent

Long-chain fatty acids

Alternative Parents

Substituents

Long-chain fatty acid
Branched fatty acid
Hydroxy fatty acid
Cyclopentanol
Unsaturated fatty acid
Cyclic alcohol
Cyclic ketone
Ketone
Secondary alcohol
Carboxylic acid
Carboxylic acid derivative
Monocarboxylic acid or derivatives
Alcohol
Hydrocarbon derivative
Organic oxide
Carbonyl group
Organic oxygen compound
Organooxygen compound
Aliphatic homomonocyclic compound

Molecular Framework

Aliphatic homomonocyclic 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	0.024 g/L	ALOGPS
logP	3.83	ALOGPS
logP	4.33	ChemAxon
logS	-4.2	ALOGPS
pKa (Strongest Acidic)	4.44	ChemAxon
pKa (Strongest Basic)	-1.1	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	94.83 Å²	ChemAxon
Rotatable Bond Count	12	ChemAxon
Refractivity	108.28 m³·mol⁻¹	ChemAxon
Polarizability	44.67 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

HMDB0247164

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

77836160

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 7-[(1R,2R,3R)-3-Hydroxy-2-[(3R)-3-hydroxy-4,4-dimethyloct-1-enyl]-5-oxocyclopentyl]hept-2-enoic acid (CFc000226700)

MOL for CFc000226700 (7-[(1R,2R,3R)-3-Hydroxy-2-[(3R)-3-hydroxy-4,4-dimethyloct-1-enyl]-5-oxocyclopentyl]hept-2-enoic acid)

3D MOL for CFc000226700 (7-[(1R,2R,3R)-3-Hydroxy-2-[(3R)-3-hydroxy-4,4-dimethyloct-1-enyl]-5-oxocyclopentyl]hept-2-enoic acid)

3D SDF for CFc000226700 (7-[(1R,2R,3R)-3-Hydroxy-2-[(3R)-3-hydroxy-4,4-dimethyloct-1-enyl]-5-oxocyclopentyl]hept-2-enoic acid)

3D-SDF for CFc000226700 (7-[(1R,2R,3R)-3-Hydroxy-2-[(3R)-3-hydroxy-4,4-dimethyloct-1-enyl]-5-oxocyclopentyl]hept-2-enoic acid)

PDB for CFc000226700 (7-[(1R,2R,3R)-3-Hydroxy-2-[(3R)-3-hydroxy-4,4-dimethyloct-1-enyl]-5-oxocyclopentyl]hept-2-enoic acid)

3D PDB for CFc000226700 (7-[(1R,2R,3R)-3-Hydroxy-2-[(3R)-3-hydroxy-4,4-dimethyloct-1-enyl]-5-oxocyclopentyl]hept-2-enoic acid)

SMILES for CFc000226700 (7-[(1R,2R,3R)-3-Hydroxy-2-[(3R)-3-hydroxy-4,4-dimethyloct-1-enyl]-5-oxocyclopentyl]hept-2-enoic acid)

INCHI for CFc000226700 (7-[(1R,2R,3R)-3-Hydroxy-2-[(3R)-3-hydroxy-4,4-dimethyloct-1-enyl]-5-oxocyclopentyl]hept-2-enoic acid)

Structure for CFc000226700 (7-[(1R,2R,3R)-3-Hydroxy-2-[(3R)-3-hydroxy-4,4-dimethyloct-1-enyl]-5-oxocyclopentyl]hept-2-enoic acid)

3D Structure for CFc000226700 (7-[(1R,2R,3R)-3-Hydroxy-2-[(3R)-3-hydroxy-4,4-dimethyloct-1-enyl]-5-oxocyclopentyl]hept-2-enoic acid)