ChemFOnt: Showing chemical card for 5-[(5-{[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}-3-hydroxy-6-methyloctanoyl)oxy]-6-methyl-3-(sulfooxy)octanoic acid (CFc000144175)

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

CFc000144175

Molecule Identification

Common Name

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

Definition

5-[(5-{[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}-3-hydroxy-6-methyloctanoyl)oxy]-6-methyl-3-(sulfooxy)octanoic 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 5-[(5-{[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}-3-hydroxy-6-methyloctanoyl)oxy]-6-methyl-3-(sulfooxy)octanoic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
5-[(5-{[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}-3-hydroxy-6-methyloctanoyl)oxy]-6-methyl-3-(sulfooxy)octanoate	Generator
5-[(5-{[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}-3-hydroxy-6-methyloctanoyl)oxy]-6-methyl-3-(sulphooxy)octanoate	Generator
5-[(5-{[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}-3-hydroxy-6-methyloctanoyl)oxy]-6-methyl-3-(sulphooxy)octanoic acid	Generator

Chemical Formula

C₂₃H₄₂O₁₄S

Average Molecular Weight

574.64

Monoisotopic Molecular Weight

574.229527206

IUPAC Name

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

Traditional Name

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

CAS Registry Number

Not Available

SMILES

CCC(C)C(CC(O)CC(=O)OC(CC(CC(O)=O)OS(O)(=O)=O)C(C)CC)OC1OC(CO)C(O)C1O

InChI Identifier

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

InChI Key

LIKFBBZZSUMHOB-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
Pentose monosaccharide
Medium-chain fatty acid
Beta-hydroxy acid
Branched fatty acid
Hydroxy fatty acid
Heterocyclic fatty acid
Methyl-branched fatty acid
Fatty acid ester
Sulfate-ester
Sulfuric acid monoester
Monosaccharide
Fatty acyl
Alkyl sulfate
Sulfuric acid ester
Hydroxy acid
Dicarboxylic acid or derivatives
Tetrahydrofuran
Organic sulfuric acid or derivatives
Secondary alcohol
Carboxylic acid ester
Acetal
Organoheterocyclic compound
Oxacycle
Carboxylic acid
Carboxylic acid derivative
Carbonyl group
Hydrocarbon derivative
Organic oxide
Primary alcohol
Alcohol
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	3.65 g/L	ALOGPS
logP	-0.84	ALOGPS
logP	-1.3	ChemAxon
logS	-2.2	ALOGPS
pKa (Strongest Acidic)	-1.7	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	56.63 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

HMDB0163767

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 5-[(5-{[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}-3-hydroxy-6-methyloctanoyl)oxy]-6-methyl-3-(sulfooxy)octanoic acid (CFc000144175)

MOL for CFc000144175 (5-[(5-{[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}-3-hydroxy-6-methyloctanoyl)oxy]-6-methyl-3-(sulfooxy)octanoic acid)

3D MOL for CFc000144175 (5-[(5-{[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}-3-hydroxy-6-methyloctanoyl)oxy]-6-methyl-3-(sulfooxy)octanoic acid)

3D SDF for CFc000144175 (5-[(5-{[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}-3-hydroxy-6-methyloctanoyl)oxy]-6-methyl-3-(sulfooxy)octanoic acid)

3D-SDF for CFc000144175 (5-[(5-{[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}-3-hydroxy-6-methyloctanoyl)oxy]-6-methyl-3-(sulfooxy)octanoic acid)

PDB for CFc000144175 (5-[(5-{[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}-3-hydroxy-6-methyloctanoyl)oxy]-6-methyl-3-(sulfooxy)octanoic acid)

3D PDB for CFc000144175 (5-[(5-{[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}-3-hydroxy-6-methyloctanoyl)oxy]-6-methyl-3-(sulfooxy)octanoic acid)

SMILES for CFc000144175 (5-[(5-{[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}-3-hydroxy-6-methyloctanoyl)oxy]-6-methyl-3-(sulfooxy)octanoic acid)

INCHI for CFc000144175 (5-[(5-{[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}-3-hydroxy-6-methyloctanoyl)oxy]-6-methyl-3-(sulfooxy)octanoic acid)

Structure for CFc000144175 (5-[(5-{[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}-3-hydroxy-6-methyloctanoyl)oxy]-6-methyl-3-(sulfooxy)octanoic acid)

3D Structure for CFc000144175 (5-[(5-{[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}-3-hydroxy-6-methyloctanoyl)oxy]-6-methyl-3-(sulfooxy)octanoic acid)