ChemFOnt: Showing chemical card for ({5-[(2-{[6-({5-[(3,5-dihydroxy-6-methyloctanoyl)oxy]-2,4-dihydroxy-6-methyloxan-3-yl}oxy)-4,5-dihydroxy-2-methyloxan-3-yl]oxy}-3,5-dihydroxyoxan-4-yl)oxy]-3,4-dihydroxyoxolan-3-yl}methoxy)sulfonic acid (CFc000144215)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 23:22:12 UTC

Chemfont ID

CFc000144215

Molecule Identification

Common Name

Definition

({5-[(2-{[6-({5-[(3,5-dihydroxy-6-methyloctanoyl)oxy]-2,4-dihydroxy-6-methyloxan-3-yl}oxy)-4,5-dihydroxy-2-methyloxan-3-yl]oxy}-3,5-dihydroxyoxan-4-yl)oxy]-3,4-dihydroxyoxolan-3-yl}methoxy)sulfonic acid belongs to the class of organic compounds known as oligosaccharides. These are carbohydrates made up of 3 to 10 monosaccharide units linked to each other through glycosidic bonds. Based on a literature review very few articles have been published on ({5-[(2-{[6-({5-[(3,5-dihydroxy-6-methyloctanoyl)oxy]-2,4-dihydroxy-6-methyloxan-3-yl}oxy)-4,5-dihydroxy-2-methyloxan-3-yl]oxy}-3,5-dihydroxyoxan-4-yl)oxy]-3,4-dihydroxyoxolan-3-yl}methoxy)sulfonic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
({5-[(2-{[6-({5-[(3,5-dihydroxy-6-methyloctanoyl)oxy]-2,4-dihydroxy-6-methyloxan-3-yl}oxy)-4,5-dihydroxy-2-methyloxan-3-yl]oxy}-3,5-dihydroxyoxan-4-yl)oxy]-3,4-dihydroxyoxolan-3-yl}methoxy)sulfonate	Generator
({5-[(2-{[6-({5-[(3,5-dihydroxy-6-methyloctanoyl)oxy]-2,4-dihydroxy-6-methyloxan-3-yl}oxy)-4,5-dihydroxy-2-methyloxan-3-yl]oxy}-3,5-dihydroxyoxan-4-yl)oxy]-3,4-dihydroxyoxolan-3-yl}methoxy)sulphonate	Generator
({5-[(2-{[6-({5-[(3,5-dihydroxy-6-methyloctanoyl)oxy]-2,4-dihydroxy-6-methyloxan-3-yl}oxy)-4,5-dihydroxy-2-methyloxan-3-yl]oxy}-3,5-dihydroxyoxan-4-yl)oxy]-3,4-dihydroxyoxolan-3-yl}methoxy)sulphonic acid	Generator

Chemical Formula

C₃₁H₅₄O₂₃S

Average Molecular Weight

826.81

Monoisotopic Molecular Weight

826.277659173

IUPAC Name

Traditional Name

{5-[(2-{[6-({5-[(3,5-dihydroxy-6-methyloctanoyl)oxy]-2,4-dihydroxy-6-methyloxan-3-yl}oxy)-4,5-dihydroxy-2-methyloxan-3-yl]oxy}-3,5-dihydroxyoxan-4-yl)oxy]-3,4-dihydroxyoxolan-3-yl}methoxysulfonic acid

CAS Registry Number

Not Available

SMILES

CCC(C)C(O)CC(O)CC(=O)OC1C(C)OC(O)C(OC2OC(C)C(OC3OCC(O)C(OC4OCC(O)(COS(O)(=O)=O)C4O)C3O)C(O)C2O)C1O

InChI Identifier

InChI=1S/C31H54O23S/c1-5-11(2)15(33)6-14(32)7-17(35)51-23-12(3)49-27(41)25(20(23)38)54-29-19(37)18(36)22(13(4)50-29)52-28-21(39)24(16(34)8-46-28)53-30-26(40)31(42,9-47-30)10-48-55(43,44)45/h11-16,18-30,32-34,36-42H,5-10H2,1-4H3,(H,43,44,45)

InChI Key

PZJPFHHHTFGXKD-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as oligosaccharides. These are carbohydrates made up of 3 to 10 monosaccharide units linked to each other through glycosidic bonds.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbohydrates and carbohydrate conjugates

Direct Parent

Oligosaccharides

Alternative Parents

Substituents

Oligosaccharide
Glycosyl compound
O-glycosyl compound
Beta-hydroxy acid
Fatty acid ester
Hydroxy acid
Fatty acyl
Oxane
Sulfuric acid monoester
Sulfate-ester
Alkyl sulfate
Sulfuric acid ester
Organic sulfuric acid or derivatives
Tertiary alcohol
Tetrahydrofuran
Hemiacetal
Secondary alcohol
Carboxylic acid ester
Organoheterocyclic compound
Monocarboxylic acid or derivatives
Acetal
Oxacycle
Carboxylic acid derivative
Alcohol
Hydrocarbon derivative
Organic oxide
Carbonyl group
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	45.4 g/L	ALOGPS
logP	-1.1	ALOGPS
logP	-5.8	ChemAxon
logS	-1.3	ALOGPS
pKa (Strongest Acidic)	-2.1	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	21	ChemAxon
Hydrogen Donor Count	11	ChemAxon
Polar Surface Area	356.81 Å²	ChemAxon
Rotatable Bond Count	17	ChemAxon
Refractivity	172.76 m³·mol⁻¹	ChemAxon
Polarizability	79.17 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

HMDB0163807

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-[(2-{[6-({5-[(3,5-dihydroxy-6-methyloctanoyl)oxy]-2,4-dihydroxy-6-methyloxan-3-yl}oxy)-4,5-dihydroxy-2-methyloxan-3-yl]oxy}-3,5-dihydroxyoxan-4-yl)oxy]-3,4-dihydroxyoxolan-3-yl}methoxy)sulfonic acid (CFc000144215)

MOL for CFc000144215 (({5-[(2-{[6-({5-[(3,5-dihydroxy-6-methyloctanoyl)oxy]-2,4-dihydroxy-6-methyloxan-3-yl}oxy)-4,5-dihydroxy-2-methyloxan-3-yl]oxy}-3,5-dihydroxyoxan-4-yl)oxy]-3,4-dihydroxyoxolan-3-yl}methoxy)sulfonic acid)

3D MOL for CFc000144215 (({5-[(2-{[6-({5-[(3,5-dihydroxy-6-methyloctanoyl)oxy]-2,4-dihydroxy-6-methyloxan-3-yl}oxy)-4,5-dihydroxy-2-methyloxan-3-yl]oxy}-3,5-dihydroxyoxan-4-yl)oxy]-3,4-dihydroxyoxolan-3-yl}methoxy)sulfonic acid)

3D SDF for CFc000144215 (({5-[(2-{[6-({5-[(3,5-dihydroxy-6-methyloctanoyl)oxy]-2,4-dihydroxy-6-methyloxan-3-yl}oxy)-4,5-dihydroxy-2-methyloxan-3-yl]oxy}-3,5-dihydroxyoxan-4-yl)oxy]-3,4-dihydroxyoxolan-3-yl}methoxy)sulfonic acid)

3D-SDF for CFc000144215 (({5-[(2-{[6-({5-[(3,5-dihydroxy-6-methyloctanoyl)oxy]-2,4-dihydroxy-6-methyloxan-3-yl}oxy)-4,5-dihydroxy-2-methyloxan-3-yl]oxy}-3,5-dihydroxyoxan-4-yl)oxy]-3,4-dihydroxyoxolan-3-yl}methoxy)sulfonic acid)

PDB for CFc000144215 (({5-[(2-{[6-({5-[(3,5-dihydroxy-6-methyloctanoyl)oxy]-2,4-dihydroxy-6-methyloxan-3-yl}oxy)-4,5-dihydroxy-2-methyloxan-3-yl]oxy}-3,5-dihydroxyoxan-4-yl)oxy]-3,4-dihydroxyoxolan-3-yl}methoxy)sulfonic acid)

3D PDB for CFc000144215 (({5-[(2-{[6-({5-[(3,5-dihydroxy-6-methyloctanoyl)oxy]-2,4-dihydroxy-6-methyloxan-3-yl}oxy)-4,5-dihydroxy-2-methyloxan-3-yl]oxy}-3,5-dihydroxyoxan-4-yl)oxy]-3,4-dihydroxyoxolan-3-yl}methoxy)sulfonic acid)

SMILES for CFc000144215 (({5-[(2-{[6-({5-[(3,5-dihydroxy-6-methyloctanoyl)oxy]-2,4-dihydroxy-6-methyloxan-3-yl}oxy)-4,5-dihydroxy-2-methyloxan-3-yl]oxy}-3,5-dihydroxyoxan-4-yl)oxy]-3,4-dihydroxyoxolan-3-yl}methoxy)sulfonic acid)

INCHI for CFc000144215 (({5-[(2-{[6-({5-[(3,5-dihydroxy-6-methyloctanoyl)oxy]-2,4-dihydroxy-6-methyloxan-3-yl}oxy)-4,5-dihydroxy-2-methyloxan-3-yl]oxy}-3,5-dihydroxyoxan-4-yl)oxy]-3,4-dihydroxyoxolan-3-yl}methoxy)sulfonic acid)

Structure for CFc000144215 (({5-[(2-{[6-({5-[(3,5-dihydroxy-6-methyloctanoyl)oxy]-2,4-dihydroxy-6-methyloxan-3-yl}oxy)-4,5-dihydroxy-2-methyloxan-3-yl]oxy}-3,5-dihydroxyoxan-4-yl)oxy]-3,4-dihydroxyoxolan-3-yl}methoxy)sulfonic acid)

3D Structure for CFc000144215 (({5-[(2-{[6-({5-[(3,5-dihydroxy-6-methyloctanoyl)oxy]-2,4-dihydroxy-6-methyloxan-3-yl}oxy)-4,5-dihydroxy-2-methyloxan-3-yl]oxy}-3,5-dihydroxyoxan-4-yl)oxy]-3,4-dihydroxyoxolan-3-yl}methoxy)sulfonic acid)