ChemFOnt: Showing chemical card for 9-[4-[(2S,3R,4R,5S)-3,4-Dihydroxy-5-[[(2S,3S)-3-[(2S,3S)-3-hydroxybutan-2-yl]-2-oxiranyl]methyl]-2-oxanyl]-3-methyl-1-oxobut-2-enoxy]nonanoic acid (CFc000239814)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-14 02:15:11 UTC

Chemfont ID

CFc000239814

Molecule Identification

Common Name

9-[4-[(2S,3R,4R,5S)-3,4-Dihydroxy-5-[[(2S,3S)-3-[(2S,3S)-3-hydroxybutan-2-yl]-2-oxiranyl]methyl]-2-oxanyl]-3-methyl-1-oxobut-2-enoxy]nonanoic acid

Definition

9-{[4-(3,4-dihydroxy-5-{[3-(3-hydroxybutan-2-yl)oxiran-2-yl]methyl}oxan-2-yl)-3-methylbut-2-enoyl]oxy}nonanoic acid belongs to the class of organic compounds known as medium-chain fatty acids. These are fatty acids with an aliphatic tail that contains between 4 and 12 carbon atoms. Based on a literature review very few articles have been published on 9-{[4-(3,4-dihydroxy-5-{[3-(3-hydroxybutan-2-yl)oxiran-2-yl]methyl}oxan-2-yl)-3-methylbut-2-enoyl]oxy}nonanoic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
9-{[4-(3,4-dihydroxy-5-{[3-(3-hydroxybutan-2-yl)oxiran-2-yl]methyl}oxan-2-yl)-3-methylbut-2-enoyl]oxy}nonanoate	Generator

Chemical Formula

C₂₆H₄₄O₉

Average Molecular Weight

500.6222

Monoisotopic Molecular Weight

500.298533006

IUPAC Name

9-{[4-(3,4-dihydroxy-5-{[3-(3-hydroxybutan-2-yl)oxiran-2-yl]methyl}oxan-2-yl)-3-methylbut-2-enoyl]oxy}nonanoic acid

Traditional Name

9-{[4-(3,4-dihydroxy-5-{[3-(3-hydroxybutan-2-yl)oxiran-2-yl]methyl}oxan-2-yl)-3-methylbut-2-enoyl]oxy}nonanoic acid

CAS Registry Number

Not Available

SMILES

CC(O)C(C)C1OC1CC1COC(CC(C)=CC(=O)OCCCCCCCCC(O)=O)C(O)C1O

InChI Identifier

InChI=1S/C26H44O9/c1-16(13-23(30)33-11-9-7-5-4-6-8-10-22(28)29)12-20-25(32)24(31)19(15-34-20)14-21-26(35-21)17(2)18(3)27/h13,17-21,24-27,31-32H,4-12,14-15H2,1-3H3,(H,28,29)

InChI Key

MINDHVHHQZYEEK-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as medium-chain fatty acids. These are fatty acids with an aliphatic tail that contains between 4 and 12 carbon atoms.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty acids and conjugates

Direct Parent

Medium-chain fatty acids

Alternative Parents

Substituents

Medium-chain fatty acid
Branched fatty acid
Epoxy fatty acid
Fatty acid ester
Heterocyclic fatty acid
Hydroxy fatty acid
Dicarboxylic acid or derivatives
Oxane
Monosaccharide
Enoate ester
Alpha,beta-unsaturated carboxylic ester
Carboxylic acid ester
Secondary alcohol
Ether
Oxirane
Dialkyl ether
Carboxylic acid
Organoheterocyclic compound
Oxacycle
Carboxylic acid derivative
Carbonyl group
Alcohol
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Organooxygen compound
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic 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	0.026 g/L	ALOGPS
logP	2.25	ALOGPS
logP	2.45	ChemAxon
logS	-4.3	ALOGPS
pKa (Strongest Acidic)	4.83	ChemAxon
pKa (Strongest Basic)	-2.7	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	146.05 Å²	ChemAxon
Rotatable Bond Count	17	ChemAxon
Refractivity	129.39 m³·mol⁻¹	ChemAxon
Polarizability	55.64 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

HMDB0260298

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

4114

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

4264

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 9-[4-[(2S,3R,4R,5S)-3,4-Dihydroxy-5-[[(2S,3S)-3-[(2S,3S)-3-hydroxybutan-2-yl]-2-oxiranyl]methyl]-2-oxanyl]-3-methyl-1-oxobut-2-enoxy]nonanoic acid (CFc000239814)

MOL for CFc000239814 (9-[4-[(2S,3R,4R,5S)-3,4-Dihydroxy-5-[[(2S,3S)-3-[(2S,3S)-3-hydroxybutan-2-yl]-2-oxiranyl]methyl]-2-oxanyl]-3-methyl-1-oxobut-2-enoxy]nonanoic acid)

3D MOL for CFc000239814 (9-[4-[(2S,3R,4R,5S)-3,4-Dihydroxy-5-[[(2S,3S)-3-[(2S,3S)-3-hydroxybutan-2-yl]-2-oxiranyl]methyl]-2-oxanyl]-3-methyl-1-oxobut-2-enoxy]nonanoic acid)

3D SDF for CFc000239814 (9-[4-[(2S,3R,4R,5S)-3,4-Dihydroxy-5-[[(2S,3S)-3-[(2S,3S)-3-hydroxybutan-2-yl]-2-oxiranyl]methyl]-2-oxanyl]-3-methyl-1-oxobut-2-enoxy]nonanoic acid)

3D-SDF for CFc000239814 (9-[4-[(2S,3R,4R,5S)-3,4-Dihydroxy-5-[[(2S,3S)-3-[(2S,3S)-3-hydroxybutan-2-yl]-2-oxiranyl]methyl]-2-oxanyl]-3-methyl-1-oxobut-2-enoxy]nonanoic acid)

PDB for CFc000239814 (9-[4-[(2S,3R,4R,5S)-3,4-Dihydroxy-5-[[(2S,3S)-3-[(2S,3S)-3-hydroxybutan-2-yl]-2-oxiranyl]methyl]-2-oxanyl]-3-methyl-1-oxobut-2-enoxy]nonanoic acid)

3D PDB for CFc000239814 (9-[4-[(2S,3R,4R,5S)-3,4-Dihydroxy-5-[[(2S,3S)-3-[(2S,3S)-3-hydroxybutan-2-yl]-2-oxiranyl]methyl]-2-oxanyl]-3-methyl-1-oxobut-2-enoxy]nonanoic acid)

SMILES for CFc000239814 (9-[4-[(2S,3R,4R,5S)-3,4-Dihydroxy-5-[[(2S,3S)-3-[(2S,3S)-3-hydroxybutan-2-yl]-2-oxiranyl]methyl]-2-oxanyl]-3-methyl-1-oxobut-2-enoxy]nonanoic acid)

INCHI for CFc000239814 (9-[4-[(2S,3R,4R,5S)-3,4-Dihydroxy-5-[[(2S,3S)-3-[(2S,3S)-3-hydroxybutan-2-yl]-2-oxiranyl]methyl]-2-oxanyl]-3-methyl-1-oxobut-2-enoxy]nonanoic acid)

Structure for CFc000239814 (9-[4-[(2S,3R,4R,5S)-3,4-Dihydroxy-5-[[(2S,3S)-3-[(2S,3S)-3-hydroxybutan-2-yl]-2-oxiranyl]methyl]-2-oxanyl]-3-methyl-1-oxobut-2-enoxy]nonanoic acid)

3D Structure for CFc000239814 (9-[4-[(2S,3R,4R,5S)-3,4-Dihydroxy-5-[[(2S,3S)-3-[(2S,3S)-3-hydroxybutan-2-yl]-2-oxiranyl]methyl]-2-oxanyl]-3-methyl-1-oxobut-2-enoxy]nonanoic acid)