ChemFOnt: Showing chemical card for ({6-[5,7-dihydroxy-2-(hydroxymethyl)-4-oxo-4H-chromen-6-yl]-3,4,5-trihydroxyoxan-2-yl}methoxy)sulfonic acid (CFc000163710)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 23:54:48 UTC

Chemfont ID

CFc000163710

Molecule Identification

Common Name

({6-[5,7-dihydroxy-2-(hydroxymethyl)-4-oxo-4H-chromen-6-yl]-3,4,5-trihydroxyoxan-2-yl}methoxy)sulfonic acid

Definition

({6-[5,7-dihydroxy-2-(hydroxymethyl)-4-oxo-4H-chromen-6-yl]-3,4,5-trihydroxyoxan-2-yl}methoxy)sulfonic acid 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. Based on a literature review very few articles have been published on ({6-[5,7-dihydroxy-2-(hydroxymethyl)-4-oxo-4H-chromen-6-yl]-3,4,5-trihydroxyoxan-2-yl}methoxy)sulfonic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
({6-[5,7-dihydroxy-2-(hydroxymethyl)-4-oxo-4H-chromen-6-yl]-3,4,5-trihydroxyoxan-2-yl}methoxy)sulfonate	Generator
({6-[5,7-dihydroxy-2-(hydroxymethyl)-4-oxo-4H-chromen-6-yl]-3,4,5-trihydroxyoxan-2-yl}methoxy)sulphonate	Generator
({6-[5,7-dihydroxy-2-(hydroxymethyl)-4-oxo-4H-chromen-6-yl]-3,4,5-trihydroxyoxan-2-yl}methoxy)sulphonic acid	Generator

Chemical Formula

C₁₆H₁₈O₁₃S

Average Molecular Weight

450.37

Monoisotopic Molecular Weight

450.046811814

IUPAC Name

({6-[5,7-dihydroxy-2-(hydroxymethyl)-4-oxo-4H-chromen-6-yl]-3,4,5-trihydroxyoxan-2-yl}methoxy)sulfonic acid

Traditional Name

{6-[5,7-dihydroxy-2-(hydroxymethyl)-4-oxochromen-6-yl]-3,4,5-trihydroxyoxan-2-yl}methoxysulfonic acid

CAS Registry Number

Not Available

SMILES

OCC1=CC(=O)C2=C(O1)C=C(O)C(C1OC(COS(O)(=O)=O)C(O)C(O)C1O)=C2O

InChI Identifier

InChI=1S/C16H18O13S/c17-3-5-1-6(18)10-8(28-5)2-7(19)11(13(10)21)16-15(23)14(22)12(20)9(29-16)4-27-30(24,25)26/h1-2,9,12,14-17,19-23H,3-4H2,(H,24,25,26)

InChI Key

VDNNUGMZHQIBSN-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
Chromone
C-glycosyl compound
Monosaccharide sulfate
1-benzopyran
Benzopyran
Pyranone
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Monosaccharide
Oxane
Benzenoid
Sulfuric acid ester
Alkyl sulfate
Sulfate-ester
Sulfuric acid monoester
Pyran
Heteroaromatic compound
Organic sulfuric acid or derivatives
Vinylogous acid
Secondary alcohol
Polyol
Organoheterocyclic compound
Oxacycle
Ether
Dialkyl ether
Primary alcohol
Alcohol
Hydrocarbon derivative
Organic oxide
Aromatic alcohol
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Not Available

Not Available

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	24.9 g/L	ALOGPS
logP	-1.1	ALOGPS
logP	-3.8	ChemAxon
logS	-1.3	ALOGPS
pKa (Strongest Acidic)	-2.2	ChemAxon
pKa (Strongest Basic)	-3.1	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	12	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	220.51 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	95.72 m³·mol⁻¹	ChemAxon
Polarizability	40.53 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	No	ChemAxon

External Links

HMDB ID

HMDB0183353

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 ({6-[5,7-dihydroxy-2-(hydroxymethyl)-4-oxo-4H-chromen-6-yl]-3,4,5-trihydroxyoxan-2-yl}methoxy)sulfonic acid (CFc000163710)

MOL for CFc000163710 (({6-[5,7-dihydroxy-2-(hydroxymethyl)-4-oxo-4H-chromen-6-yl]-3,4,5-trihydroxyoxan-2-yl}methoxy)sulfonic acid)

3D MOL for CFc000163710 (({6-[5,7-dihydroxy-2-(hydroxymethyl)-4-oxo-4H-chromen-6-yl]-3,4,5-trihydroxyoxan-2-yl}methoxy)sulfonic acid)

3D SDF for CFc000163710 (({6-[5,7-dihydroxy-2-(hydroxymethyl)-4-oxo-4H-chromen-6-yl]-3,4,5-trihydroxyoxan-2-yl}methoxy)sulfonic acid)

3D-SDF for CFc000163710 (({6-[5,7-dihydroxy-2-(hydroxymethyl)-4-oxo-4H-chromen-6-yl]-3,4,5-trihydroxyoxan-2-yl}methoxy)sulfonic acid)

PDB for CFc000163710 (({6-[5,7-dihydroxy-2-(hydroxymethyl)-4-oxo-4H-chromen-6-yl]-3,4,5-trihydroxyoxan-2-yl}methoxy)sulfonic acid)

3D PDB for CFc000163710 (({6-[5,7-dihydroxy-2-(hydroxymethyl)-4-oxo-4H-chromen-6-yl]-3,4,5-trihydroxyoxan-2-yl}methoxy)sulfonic acid)

SMILES for CFc000163710 (({6-[5,7-dihydroxy-2-(hydroxymethyl)-4-oxo-4H-chromen-6-yl]-3,4,5-trihydroxyoxan-2-yl}methoxy)sulfonic acid)

INCHI for CFc000163710 (({6-[5,7-dihydroxy-2-(hydroxymethyl)-4-oxo-4H-chromen-6-yl]-3,4,5-trihydroxyoxan-2-yl}methoxy)sulfonic acid)

Structure for CFc000163710 (({6-[5,7-dihydroxy-2-(hydroxymethyl)-4-oxo-4H-chromen-6-yl]-3,4,5-trihydroxyoxan-2-yl}methoxy)sulfonic acid)

3D Structure for CFc000163710 (({6-[5,7-dihydroxy-2-(hydroxymethyl)-4-oxo-4H-chromen-6-yl]-3,4,5-trihydroxyoxan-2-yl}methoxy)sulfonic acid)