ChemFOnt: Showing chemical card for 3-hydroxy-5-[(3-hydroxy-5-{[4-hydroxy-5-(hydroxymethyl)-3-(sulfooxy)oxolan-2-yl]oxy}-6-methyloctanoyl)oxy]-6-methyloctanoic acid (CFc000144173)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 23:22:08 UTC

Chemfont ID

CFc000144173

Molecule Identification

Common Name

3-hydroxy-5-[(3-hydroxy-5-{[4-hydroxy-5-(hydroxymethyl)-3-(sulfooxy)oxolan-2-yl]oxy}-6-methyloctanoyl)oxy]-6-methyloctanoic acid

Definition

3-hydroxy-5-[(3-hydroxy-5-{[4-hydroxy-5-(hydroxymethyl)-3-(sulfooxy)oxolan-2-yl]oxy}-6-methyloctanoyl)oxy]-6-methyloctanoic acid belongs to the class of organic compounds known as o-glycosyl compounds. These are glycoside in which a sugar group is bonded through one carbon to another group via a O-glycosidic bond. Based on a literature review very few articles have been published on 3-hydroxy-5-[(3-hydroxy-5-{[4-hydroxy-5-(hydroxymethyl)-3-(sulfooxy)oxolan-2-yl]oxy}-6-methyloctanoyl)oxy]-6-methyloctanoic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
3-Hydroxy-5-[(3-hydroxy-5-{[4-hydroxy-5-(hydroxymethyl)-3-(sulfooxy)oxolan-2-yl]oxy}-6-methyloctanoyl)oxy]-6-methyloctanoate	Generator
3-Hydroxy-5-[(3-hydroxy-5-{[4-hydroxy-5-(hydroxymethyl)-3-(sulphooxy)oxolan-2-yl]oxy}-6-methyloctanoyl)oxy]-6-methyloctanoate	Generator
3-Hydroxy-5-[(3-hydroxy-5-{[4-hydroxy-5-(hydroxymethyl)-3-(sulphooxy)oxolan-2-yl]oxy}-6-methyloctanoyl)oxy]-6-methyloctanoic acid	Generator

Chemical Formula

C₂₃H₄₂O₁₄S

Average Molecular Weight

574.64

Monoisotopic Molecular Weight

574.229527206

IUPAC Name

3-hydroxy-5-[(3-hydroxy-5-{[4-hydroxy-5-(hydroxymethyl)-3-(sulfooxy)oxolan-2-yl]oxy}-6-methyloctanoyl)oxy]-6-methyloctanoic acid

Traditional Name

3-hydroxy-5-[(3-hydroxy-5-{[4-hydroxy-5-(hydroxymethyl)-3-(sulfooxy)oxolan-2-yl]oxy}-6-methyloctanoyl)oxy]-6-methyloctanoic acid

CAS Registry Number

Not Available

SMILES

CCC(C)C(CC(O)CC(=O)OC(CC(O)CC(O)=O)C(C)CC)OC1OC(CO)C(O)C1OS(O)(=O)=O

InChI Identifier

InChI=1S/C23H42O14S/c1-5-12(3)16(7-14(25)9-19(27)28)34-20(29)10-15(26)8-17(13(4)6-2)35-23-22(37-38(31,32)33)21(30)18(11-24)36-23/h12-18,21-26,30H,5-11H2,1-4H3,(H,27,28)(H,31,32,33)

InChI Key

DCGYYGWYMVCMAZ-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as o-glycosyl compounds. These are glycoside in which a sugar group is bonded through one carbon to another group via a O-glycosidic bond.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbohydrates and carbohydrate conjugates

Direct Parent

O-glycosyl compounds

Alternative Parents

Substituents

O-glycosyl compound
Sulfated fatty acid
Medium-chain hydroxy acid
Medium-chain fatty acid
Methyl-branched fatty acid
Beta-hydroxy acid
Branched fatty acid
Fatty acid ester
Heterocyclic fatty acid
Hydroxy fatty acid
Fatty acyl
Sulfuric acid ester
Alkyl sulfate
Sulfate-ester
Sulfuric acid monoester
Dicarboxylic acid or derivatives
Monosaccharide
Hydroxy acid
Tetrahydrofuran
Organic sulfuric acid or derivatives
Carboxylic acid ester
Secondary alcohol
Carboxylic acid
Organoheterocyclic compound
Carboxylic acid derivative
Oxacycle
Acetal
Primary alcohol
Alcohol
Carbonyl group
Hydrocarbon derivative
Organic oxide
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Not Available

Not Available

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	3.99 g/L	ALOGPS
logP	-0.72	ALOGPS
logP	-1.1	ChemAxon
logS	-2.2	ALOGPS
pKa (Strongest Acidic)	-1.5	ChemAxon
pKa (Strongest Basic)	-2.8	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	12	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	226.58 Å²	ChemAxon
Rotatable Bond Count	19	ChemAxon
Refractivity	128.73 m³·mol⁻¹	ChemAxon
Polarizability	56.76 Å³	ChemAxon
Number of Rings	1	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

HMDB0163765

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

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 3-hydroxy-5-[(3-hydroxy-5-{[4-hydroxy-5-(hydroxymethyl)-3-(sulfooxy)oxolan-2-yl]oxy}-6-methyloctanoyl)oxy]-6-methyloctanoic acid (CFc000144173)

MOL for CFc000144173 (3-hydroxy-5-[(3-hydroxy-5-{[4-hydroxy-5-(hydroxymethyl)-3-(sulfooxy)oxolan-2-yl]oxy}-6-methyloctanoyl)oxy]-6-methyloctanoic acid)

3D MOL for CFc000144173 (3-hydroxy-5-[(3-hydroxy-5-{[4-hydroxy-5-(hydroxymethyl)-3-(sulfooxy)oxolan-2-yl]oxy}-6-methyloctanoyl)oxy]-6-methyloctanoic acid)

3D SDF for CFc000144173 (3-hydroxy-5-[(3-hydroxy-5-{[4-hydroxy-5-(hydroxymethyl)-3-(sulfooxy)oxolan-2-yl]oxy}-6-methyloctanoyl)oxy]-6-methyloctanoic acid)

3D-SDF for CFc000144173 (3-hydroxy-5-[(3-hydroxy-5-{[4-hydroxy-5-(hydroxymethyl)-3-(sulfooxy)oxolan-2-yl]oxy}-6-methyloctanoyl)oxy]-6-methyloctanoic acid)

PDB for CFc000144173 (3-hydroxy-5-[(3-hydroxy-5-{[4-hydroxy-5-(hydroxymethyl)-3-(sulfooxy)oxolan-2-yl]oxy}-6-methyloctanoyl)oxy]-6-methyloctanoic acid)

3D PDB for CFc000144173 (3-hydroxy-5-[(3-hydroxy-5-{[4-hydroxy-5-(hydroxymethyl)-3-(sulfooxy)oxolan-2-yl]oxy}-6-methyloctanoyl)oxy]-6-methyloctanoic acid)

SMILES for CFc000144173 (3-hydroxy-5-[(3-hydroxy-5-{[4-hydroxy-5-(hydroxymethyl)-3-(sulfooxy)oxolan-2-yl]oxy}-6-methyloctanoyl)oxy]-6-methyloctanoic acid)

INCHI for CFc000144173 (3-hydroxy-5-[(3-hydroxy-5-{[4-hydroxy-5-(hydroxymethyl)-3-(sulfooxy)oxolan-2-yl]oxy}-6-methyloctanoyl)oxy]-6-methyloctanoic acid)

Structure for CFc000144173 (3-hydroxy-5-[(3-hydroxy-5-{[4-hydroxy-5-(hydroxymethyl)-3-(sulfooxy)oxolan-2-yl]oxy}-6-methyloctanoyl)oxy]-6-methyloctanoic acid)

3D Structure for CFc000144173 (3-hydroxy-5-[(3-hydroxy-5-{[4-hydroxy-5-(hydroxymethyl)-3-(sulfooxy)oxolan-2-yl]oxy}-6-methyloctanoyl)oxy]-6-methyloctanoic acid)