ChemFOnt: Showing chemical card for [4,5-dihydroxy-4-(hydroxymethyl)-2-[(3,4,5-trihydroxybenzoyloxy)methyl]oxolan-3-yl]oxidanesulfonic acid (CFc000146791)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 23:26:36 UTC

Chemfont ID

CFc000146791

Molecule Identification

Common Name

[4,5-dihydroxy-4-(hydroxymethyl)-2-[(3,4,5-trihydroxybenzoyloxy)methyl]oxolan-3-yl]oxidanesulfonic acid

Definition

[4,5-dihydroxy-4-(hydroxymethyl)-2-[(3,4,5-trihydroxybenzoyloxy)methyl]oxolan-3-yl]oxidanesulfonic acid belongs to the class of organic compounds known as galloyl esters. These are organic compounds that contain an ester derivative of 3,4,5-trihydroxybenzoic acid. Based on a literature review very few articles have been published on [4,5-dihydroxy-4-(hydroxymethyl)-2-[(3,4,5-trihydroxybenzoyloxy)methyl]oxolan-3-yl]oxidanesulfonic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
[4,5-Dihydroxy-4-(hydroxymethyl)-2-[(3,4,5-trihydroxybenzoyloxy)methyl]oxolan-3-yl]oxidanesulfonate	Generator
[4,5-Dihydroxy-4-(hydroxymethyl)-2-[(3,4,5-trihydroxybenzoyloxy)methyl]oxolan-3-yl]oxidanesulphonate	Generator
[4,5-Dihydroxy-4-(hydroxymethyl)-2-[(3,4,5-trihydroxybenzoyloxy)methyl]oxolan-3-yl]oxidanesulphonic acid	Generator

Chemical Formula

C₁₃H₁₆O₁₃S

Average Molecular Weight

412.32

Monoisotopic Molecular Weight

412.031161749

IUPAC Name

[4,5-dihydroxy-4-(hydroxymethyl)-2-[(3,4,5-trihydroxybenzoyloxy)methyl]oxolan-3-yl]oxidanesulfonic acid

Traditional Name

[4,5-dihydroxy-4-(hydroxymethyl)-2-[(3,4,5-trihydroxybenzoyloxy)methyl]oxolan-3-yl]oxidanesulfonic acid

CAS Registry Number

Not Available

SMILES

OCC1(O)C(O)OC(COC(=O)C2=CC(O)=C(O)C(O)=C2)C1OS(O)(=O)=O

InChI Identifier

InChI=1S/C13H16O13S/c14-4-13(20)10(26-27(21,22)23)8(25-12(13)19)3-24-11(18)5-1-6(15)9(17)7(16)2-5/h1-2,8,10,12,14-17,19-20H,3-4H2,(H,21,22,23)

InChI Key

QBESLGAEUQTFOV-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as galloyl esters. These are organic compounds that contain an ester derivative of 3,4,5-trihydroxybenzoic acid.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Benzoic acids and derivatives

Direct Parent

Galloyl esters

Alternative Parents

Substituents

Galloyl ester
P-hydroxybenzoic acid alkyl ester
M-hydroxybenzoic acid ester
P-hydroxybenzoic acid ester
Pentose monosaccharide
Benzoate ester
Benzenetriol
Pyrogallol derivative
Benzoyl
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Phenol
Sugar acid
Monosaccharide
Sulfuric acid ester
Alkyl sulfate
Sulfuric acid monoester
Sulfate-ester
Organic sulfuric acid or derivatives
Tertiary alcohol
Tetrahydrofuran
1,2-diol
Carboxylic acid ester
Hemiacetal
Oxacycle
Carboxylic acid derivative
Organoheterocyclic compound
Monocarboxylic acid or derivatives
Polyol
Alcohol
Organic oxygen compound
Primary alcohol
Organic oxide
Hydrocarbon derivative
Organooxygen compound
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	24.8 g/L	ALOGPS
logP	-1	ALOGPS
logP	-3.4	ChemAxon
logS	-1.2	ALOGPS
pKa (Strongest Acidic)	-2.2	ChemAxon
pKa (Strongest Basic)	-3.2	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	11	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	220.51 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	81.9 m³·mol⁻¹	ChemAxon
Polarizability	35.9 Å³	ChemAxon
Number of Rings	2	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

HMDB0166383

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 [4,5-dihydroxy-4-(hydroxymethyl)-2-[(3,4,5-trihydroxybenzoyloxy)methyl]oxolan-3-yl]oxidanesulfonic acid (CFc000146791)

MOL for CFc000146791 ([4,5-dihydroxy-4-(hydroxymethyl)-2-[(3,4,5-trihydroxybenzoyloxy)methyl]oxolan-3-yl]oxidanesulfonic acid)

3D MOL for CFc000146791 ([4,5-dihydroxy-4-(hydroxymethyl)-2-[(3,4,5-trihydroxybenzoyloxy)methyl]oxolan-3-yl]oxidanesulfonic acid)

3D SDF for CFc000146791 ([4,5-dihydroxy-4-(hydroxymethyl)-2-[(3,4,5-trihydroxybenzoyloxy)methyl]oxolan-3-yl]oxidanesulfonic acid)

3D-SDF for CFc000146791 ([4,5-dihydroxy-4-(hydroxymethyl)-2-[(3,4,5-trihydroxybenzoyloxy)methyl]oxolan-3-yl]oxidanesulfonic acid)

PDB for CFc000146791 ([4,5-dihydroxy-4-(hydroxymethyl)-2-[(3,4,5-trihydroxybenzoyloxy)methyl]oxolan-3-yl]oxidanesulfonic acid)

3D PDB for CFc000146791 ([4,5-dihydroxy-4-(hydroxymethyl)-2-[(3,4,5-trihydroxybenzoyloxy)methyl]oxolan-3-yl]oxidanesulfonic acid)

SMILES for CFc000146791 ([4,5-dihydroxy-4-(hydroxymethyl)-2-[(3,4,5-trihydroxybenzoyloxy)methyl]oxolan-3-yl]oxidanesulfonic acid)

INCHI for CFc000146791 ([4,5-dihydroxy-4-(hydroxymethyl)-2-[(3,4,5-trihydroxybenzoyloxy)methyl]oxolan-3-yl]oxidanesulfonic acid)

Structure for CFc000146791 ([4,5-dihydroxy-4-(hydroxymethyl)-2-[(3,4,5-trihydroxybenzoyloxy)methyl]oxolan-3-yl]oxidanesulfonic acid)

3D Structure for CFc000146791 ([4,5-dihydroxy-4-(hydroxymethyl)-2-[(3,4,5-trihydroxybenzoyloxy)methyl]oxolan-3-yl]oxidanesulfonic acid)