ChemFOnt: Showing chemical card for [4,5-dihydroxy-2-(hydroxymethyl)-6-(2,4,6-trihydroxyphenyl)oxan-3-yl]oxidanesulfonic acid (CFc000113088)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 21:33:34 UTC

Chemfont ID

CFc000113088

Molecule Identification

Common Name

[4,5-dihydroxy-2-(hydroxymethyl)-6-(2,4,6-trihydroxyphenyl)oxan-3-yl]oxidanesulfonic acid

Definition

[4,5-dihydroxy-2-(hydroxymethyl)-6-(2,4,6-trihydroxyphenyl)oxan-3-yl]oxidanesulfonic acid is a predicted metabolite generated by BioTransformer¹ that is produced by the metabolism of 2-(hydroxymethyl)-6-(2,4,6-trihydroxyphenyl)oxane-3,4,5-triol. It is generated by Sulfotransferase family cytosolic 2B member 1 (O00204) and Sulfotransferase enzymes via a sulfation-of-secondary-alcohol reaction. This sulfation-of-secondary-alcohol occurs in humans.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
[4,5-Dihydroxy-2-(hydroxymethyl)-6-(2,4,6-trihydroxyphenyl)oxan-3-yl]oxidanesulfonate	Generator
[4,5-Dihydroxy-2-(hydroxymethyl)-6-(2,4,6-trihydroxyphenyl)oxan-3-yl]oxidanesulphonate	Generator
[4,5-Dihydroxy-2-(hydroxymethyl)-6-(2,4,6-trihydroxyphenyl)oxan-3-yl]oxidanesulphonic acid	Generator

Chemical Formula

C₁₂H₁₆O₁₁S

Average Molecular Weight

368.31

Monoisotopic Molecular Weight

368.041332509

IUPAC Name

[4,5-dihydroxy-2-(hydroxymethyl)-6-(2,4,6-trihydroxyphenyl)oxan-3-yl]oxidanesulfonic acid

Traditional Name

[4,5-dihydroxy-2-(hydroxymethyl)-6-(2,4,6-trihydroxyphenyl)oxan-3-yl]oxidanesulfonic acid

CAS Registry Number

None

SMILES

OCC1OC(C(O)C(O)C1OS(O)(=O)=O)C1=C(O)C=C(O)C=C1O

InChI Identifier

InChI=1S/C12H16O11S/c13-3-7-11(23-24(19,20)21)9(17)10(18)12(22-7)8-5(15)1-4(14)2-6(8)16/h1-2,7,9-18H,3H2,(H,19,20,21)

InChI Key

NBWNNYHPGVDTPB-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as phenolic glycosides. These are organic compounds containing a phenolic structure attached to a glycosyl moiety. Some examples of phenolic structures include lignans, and flavonoids. Among the sugar units found in natural glycosides are D-glucose, L-Fructose, and L rhamnose.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbohydrates and carbohydrate conjugates

Direct Parent

Phenolic glycosides

Alternative Parents

Substituents

Phenolic glycoside
Hexose monosaccharide
C-glycosyl compound
Benzenetriol
Phloroglucinol derivative
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Phenol
Oxane
Monocyclic benzene moiety
Sulfuric acid ester
Alkyl sulfate
Sulfate-ester
Sulfuric acid monoester
Monosaccharide
Benzenoid
Organic sulfuric acid or derivatives
Secondary alcohol
Oxacycle
Dialkyl ether
Ether
Organoheterocyclic compound
Polyol
Organic oxide
Hydrocarbon derivative
Primary alcohol
Alcohol
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Endogenous (HMDB: HMDB0132679)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	32.3 g/L	ALOGPS
logP	-1.1	ALOGPS
logP	-3.6	ChemAxon
logS	-1.1	ALOGPS
pKa (Strongest Acidic)	-2.1	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	194.21 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	75.11 m³·mol⁻¹	ChemAxon
Polarizability	32.32 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

HMDB0132679

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB089744

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

131836729

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for [4,5-dihydroxy-2-(hydroxymethyl)-6-(2,4,6-trihydroxyphenyl)oxan-3-yl]oxidanesulfonic acid (CFc000113088)

MOL for CFc000113088 ([4,5-dihydroxy-2-(hydroxymethyl)-6-(2,4,6-trihydroxyphenyl)oxan-3-yl]oxidanesulfonic acid)

3D MOL for CFc000113088 ([4,5-dihydroxy-2-(hydroxymethyl)-6-(2,4,6-trihydroxyphenyl)oxan-3-yl]oxidanesulfonic acid)

3D SDF for CFc000113088 ([4,5-dihydroxy-2-(hydroxymethyl)-6-(2,4,6-trihydroxyphenyl)oxan-3-yl]oxidanesulfonic acid)

3D-SDF for CFc000113088 ([4,5-dihydroxy-2-(hydroxymethyl)-6-(2,4,6-trihydroxyphenyl)oxan-3-yl]oxidanesulfonic acid)

PDB for CFc000113088 ([4,5-dihydroxy-2-(hydroxymethyl)-6-(2,4,6-trihydroxyphenyl)oxan-3-yl]oxidanesulfonic acid)

3D PDB for CFc000113088 ([4,5-dihydroxy-2-(hydroxymethyl)-6-(2,4,6-trihydroxyphenyl)oxan-3-yl]oxidanesulfonic acid)

SMILES for CFc000113088 ([4,5-dihydroxy-2-(hydroxymethyl)-6-(2,4,6-trihydroxyphenyl)oxan-3-yl]oxidanesulfonic acid)

INCHI for CFc000113088 ([4,5-dihydroxy-2-(hydroxymethyl)-6-(2,4,6-trihydroxyphenyl)oxan-3-yl]oxidanesulfonic acid)

Structure for CFc000113088 ([4,5-dihydroxy-2-(hydroxymethyl)-6-(2,4,6-trihydroxyphenyl)oxan-3-yl]oxidanesulfonic acid)

3D Structure for CFc000113088 ([4,5-dihydroxy-2-(hydroxymethyl)-6-(2,4,6-trihydroxyphenyl)oxan-3-yl]oxidanesulfonic acid)