Showing chemical card for 6-[(4-{[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}-6-{[6-({5-[(3,5-dihydroxy-6-methyloctanoyl)oxy]-2,4-dihydroxy-6-methyloxan-3-yl}oxy)-4,5-dihydroxy-2-methyloxan-3-yl]oxy}-5-hydroxyoxan-3-yl)oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid (CFc000144213)

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

CFc000144213

Molecule Identification

Common Name

Definition

6-[(4-{[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}-6-{[6-({5-[(3,5-dihydroxy-6-methyloctanoyl)oxy]-2,4-dihydroxy-6-methyloxan-3-yl}oxy)-4,5-dihydroxy-2-methyloxan-3-yl]oxy}-5-hydroxyoxan-3-yl)oxy]-3,4,5-trihydroxyoxane-2-carboxylic 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 6-[(4-{[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}-6-{[6-({5-[(3,5-dihydroxy-6-methyloctanoyl)oxy]-2,4-dihydroxy-6-methyloxan-3-yl}oxy)-4,5-dihydroxy-2-methyloxan-3-yl]oxy}-5-hydroxyoxan-3-yl)oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid.

Structure

MOL SDF PDB SMILES InChI

MOL for CFc000144213 (6-[(4-{[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}-6-{[6-({5-[(3,5-dihydroxy-6-methyloctanoyl)oxy]-2,4-dihydroxy-6-methyloxan-3-yl}oxy)-4,5-dihydroxy-2-methyloxan-3-yl]oxy}-5-hydroxyoxan-3-yl)oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid)

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3D MOL for CFc000144213 (6-[(4-{[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}-6-{[6-({5-[(3,5-dihydroxy-6-methyloctanoyl)oxy]-2,4-dihydroxy-6-methyloxan-3-yl}oxy)-4,5-dihydroxy-2-methyloxan-3-yl]oxy}-5-hydroxyoxan-3-yl)oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid)

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3D SDF for CFc000144213 (6-[(4-{[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}-6-{[6-({5-[(3,5-dihydroxy-6-methyloctanoyl)oxy]-2,4-dihydroxy-6-methyloxan-3-yl}oxy)-4,5-dihydroxy-2-methyloxan-3-yl]oxy}-5-hydroxyoxan-3-yl)oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid)

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3D-SDF for CFc000144213 (6-[(4-{[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}-6-{[6-({5-[(3,5-dihydroxy-6-methyloctanoyl)oxy]-2,4-dihydroxy-6-methyloxan-3-yl}oxy)-4,5-dihydroxy-2-methyloxan-3-yl]oxy}-5-hydroxyoxan-3-yl)oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid)

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PDB for CFc000144213 (6-[(4-{[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}-6-{[6-({5-[(3,5-dihydroxy-6-methyloctanoyl)oxy]-2,4-dihydroxy-6-methyloxan-3-yl}oxy)-4,5-dihydroxy-2-methyloxan-3-yl]oxy}-5-hydroxyoxan-3-yl)oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid)

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3D PDB for CFc000144213 (6-[(4-{[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}-6-{[6-({5-[(3,5-dihydroxy-6-methyloctanoyl)oxy]-2,4-dihydroxy-6-methyloxan-3-yl}oxy)-4,5-dihydroxy-2-methyloxan-3-yl]oxy}-5-hydroxyoxan-3-yl)oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid)

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SMILES for CFc000144213 (6-[(4-{[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}-6-{[6-({5-[(3,5-dihydroxy-6-methyloctanoyl)oxy]-2,4-dihydroxy-6-methyloxan-3-yl}oxy)-4,5-dihydroxy-2-methyloxan-3-yl]oxy}-5-hydroxyoxan-3-yl)oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid)

CCC(C)C(O)CC(O)CC(=O)OC1C(C)OC(O)C(OC2OC(C)C(OC3OCC(OC4OC(C(O)C(O)C4O)C(O)=O)C(OC4OCC(O)(CO)C4O)C3O)C(O)C2O)C1O

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INCHI for CFc000144213 (6-[(4-{[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}-6-{[6-({5-[(3,5-dihydroxy-6-methyloctanoyl)oxy]-2,4-dihydroxy-6-methyloxan-3-yl}oxy)-4,5-dihydroxy-2-methyloxan-3-yl]oxy}-5-hydroxyoxan-3-yl)oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid)

InChI=1S/C37H62O26/c1-5-11(2)15(40)6-14(39)7-17(41)59-26-12(3)56-32(52)29(23(26)47)63-34-22(46)20(44)25(13(4)57-34)60-33-24(48)27(61-36-30(49)37(53,9-38)10-55-36)16(8-54-33)58-35-21(45)18(42)19(43)28(62-35)31(50)51/h11-16,18-30,32-36,38-40,42-49,52-53H,5-10H2,1-4H3,(H,50,51)

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Structure for CFc000144213 (6-[(4-{[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}-6-{[6-({5-[(3,5-dihydroxy-6-methyloctanoyl)oxy]-2,4-dihydroxy-6-methyloxan-3-yl}oxy)-4,5-dihydroxy-2-methyloxan-3-yl]oxy}-5-hydroxyoxan-3-yl)oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid)

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3D Structure for CFc000144213 (6-[(4-{[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}-6-{[6-({5-[(3,5-dihydroxy-6-methyloctanoyl)oxy]-2,4-dihydroxy-6-methyloxan-3-yl}oxy)-4,5-dihydroxy-2-methyloxan-3-yl]oxy}-5-hydroxyoxan-3-yl)oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid)

Synonyms

Value	Source
6-[(4-{[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}-6-{[6-({5-[(3,5-dihydroxy-6-methyloctanoyl)oxy]-2,4-dihydroxy-6-methyloxan-3-yl}oxy)-4,5-dihydroxy-2-methyloxan-3-yl]oxy}-5-hydroxyoxan-3-yl)oxy]-3,4,5-trihydroxyoxane-2-carboxylate	Generator

Chemical Formula

C₃₇H₆₂O₂₆

Average Molecular Weight

922.877

Monoisotopic Molecular Weight

922.352932116

IUPAC Name

Traditional Name

CAS Registry Number

Not Available

SMILES

CCC(C)C(O)CC(O)CC(=O)OC1C(C)OC(O)C(OC2OC(C)C(OC3OCC(OC4OC(C(O)C(O)C4O)C(O)=O)C(OC4OCC(O)(CO)C4O)C3O)C(O)C2O)C1O

InChI Identifier

InChI=1S/C37H62O26/c1-5-11(2)15(40)6-14(39)7-17(41)59-26-12(3)56-32(52)29(23(26)47)63-34-22(46)20(44)25(13(4)57-34)60-33-24(48)27(61-36-30(49)37(53,9-38)10-55-36)16(8-54-33)58-35-21(45)18(42)19(43)28(62-35)31(50)51/h11-16,18-30,32-36,38-40,42-49,52-53H,5-10H2,1-4H3,(H,50,51)

InChI Key

SUDZTDJFNDXLRK-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

O-glucuronides
Alkyl glycosides
O-glycosyl compounds
Fatty alcohols
Beta hydroxy acids and derivatives
Fatty acid esters
Pyrans
Oxanes
Dicarboxylic acids and derivatives
Tetrahydrofurans
Tertiary alcohols
Secondary alcohols
Carboxylic acid esters
Hemiacetals
Acetals
Polyols
Oxacyclic compounds
Carboxylic acids
Primary alcohols
Carbonyl compounds
Organic oxides
Hydrocarbon derivatives

Substituents

Oligosaccharide
Fatty acyl glycoside
1-o-glucuronide
O-glucuronide
Glucuronic acid or derivatives
Alkyl glycoside
Glycosyl compound
O-glycosyl compound
Fatty alcohol
Beta-hydroxy acid
Fatty acid ester
Dicarboxylic acid or derivatives
Fatty acyl
Hydroxy acid
Pyran
Oxane
Tertiary alcohol
Tetrahydrofuran
Secondary alcohol
Hemiacetal
Carboxylic acid ester
Polyol
Carboxylic acid derivative
Organoheterocyclic compound
Carboxylic acid
Acetal
Oxacycle
Hydrocarbon derivative
Primary alcohol
Organic oxide
Carbonyl group
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	62.8 g/L	ALOGPS
logP	-1.6	ALOGPS
logP	-5.4	ChemAxon
logS	-1.2	ALOGPS
pKa (Strongest Acidic)	3.11	ChemAxon
pKa (Strongest Basic)	-3.9	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	25	ChemAxon
Hydrogen Donor Count	14	ChemAxon
Polar Surface Area	409.66 Å²	ChemAxon
Rotatable Bond Count	18	ChemAxon
Refractivity	195.05 m³·mol⁻¹	ChemAxon
Polarizability	90.34 Å³	ChemAxon
Number of Rings	5	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

HMDB0163805

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