ChemFOnt: Showing chemical card for 2-{[6-({[3,5-dihydroxy-4-(sulfooxy)oxan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl]oxy}-2-phenylacetic acid (CFc000163408)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 23:54:14 UTC

Chemfont ID

CFc000163408

Molecule Identification

Common Name

2-{[6-({[3,5-dihydroxy-4-(sulfooxy)oxan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl]oxy}-2-phenylacetic acid

Definition

2-{[6-({[3,5-dihydroxy-4-(sulfooxy)oxan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl]oxy}-2-phenylacetic 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 2-{[6-({[3,5-dihydroxy-4-(sulfooxy)oxan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl]oxy}-2-phenylacetic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
2-{[6-({[3,5-dihydroxy-4-(sulfooxy)oxan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl]oxy}-2-phenylacetate	Generator
2-{[6-({[3,5-dihydroxy-4-(sulphooxy)oxan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl]oxy}-2-phenylacetate	Generator
2-{[6-({[3,5-dihydroxy-4-(sulphooxy)oxan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl]oxy}-2-phenylacetic acid	Generator

Chemical Formula

C₁₉H₂₆O₁₅S

Average Molecular Weight

526.46

Monoisotopic Molecular Weight

526.099241311

IUPAC Name

2-{[6-({[3,5-dihydroxy-4-(sulfooxy)oxan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl]oxy}-2-phenylacetic acid

Traditional Name

{[6-({[3,5-dihydroxy-4-(sulfooxy)oxan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl]oxy}(phenyl)acetic acid

CAS Registry Number

Not Available

SMILES

OC1COC(OCC2OC(OC(C(O)=O)C3=CC=CC=C3)C(O)C(O)C2O)C(O)C1OS(O)(=O)=O

InChI Identifier

InChI=1S/C19H26O15S/c20-9-6-30-18(14(24)16(9)34-35(27,28)29)31-7-10-11(21)12(22)13(23)19(32-10)33-15(17(25)26)8-4-2-1-3-5-8/h1-5,9-16,18-24H,6-7H2,(H,25,26)(H,27,28,29)

InChI Key

QKSKSAUEHXWELA-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
Disaccharide
Benzenoid
Sulfuric acid ester
Alkyl sulfate
Sulfate-ester
Sulfuric acid monoester
Oxane
Monocyclic benzene moiety
Organic sulfuric acid or derivatives
Secondary alcohol
Oxacycle
Organoheterocyclic compound
Polyol
Monocarboxylic acid or derivatives
Carboxylic acid
Carboxylic acid derivative
Acetal
Organic oxide
Hydrocarbon derivative
Carbonyl group
Alcohol
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic 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	24.3 g/L	ALOGPS
logP	-1.2	ALOGPS
logP	-3.8	ChemAxon
logS	-1.3	ALOGPS
pKa (Strongest Acidic)	-2	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	14	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	238.97 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	107.56 m³·mol⁻¹	ChemAxon
Polarizability	47.91 Å³	ChemAxon
Number of Rings	3	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

HMDB0183000

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 2-{[6-({[3,5-dihydroxy-4-(sulfooxy)oxan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl]oxy}-2-phenylacetic acid (CFc000163408)

MOL for CFc000163408 (2-{[6-({[3,5-dihydroxy-4-(sulfooxy)oxan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl]oxy}-2-phenylacetic acid)

3D MOL for CFc000163408 (2-{[6-({[3,5-dihydroxy-4-(sulfooxy)oxan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl]oxy}-2-phenylacetic acid)

3D SDF for CFc000163408 (2-{[6-({[3,5-dihydroxy-4-(sulfooxy)oxan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl]oxy}-2-phenylacetic acid)

3D-SDF for CFc000163408 (2-{[6-({[3,5-dihydroxy-4-(sulfooxy)oxan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl]oxy}-2-phenylacetic acid)

PDB for CFc000163408 (2-{[6-({[3,5-dihydroxy-4-(sulfooxy)oxan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl]oxy}-2-phenylacetic acid)

3D PDB for CFc000163408 (2-{[6-({[3,5-dihydroxy-4-(sulfooxy)oxan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl]oxy}-2-phenylacetic acid)

SMILES for CFc000163408 (2-{[6-({[3,5-dihydroxy-4-(sulfooxy)oxan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl]oxy}-2-phenylacetic acid)

INCHI for CFc000163408 (2-{[6-({[3,5-dihydroxy-4-(sulfooxy)oxan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl]oxy}-2-phenylacetic acid)

Structure for CFc000163408 (2-{[6-({[3,5-dihydroxy-4-(sulfooxy)oxan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl]oxy}-2-phenylacetic acid)

3D Structure for CFc000163408 (2-{[6-({[3,5-dihydroxy-4-(sulfooxy)oxan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl]oxy}-2-phenylacetic acid)