ChemFOnt: Showing chemical card for [4,5-dihydroxy-2-(hydroxymethyl)-6-[5,6,7-trihydroxy-2-(3-hydroxyphenyl)-4-oxo-4H-chromen-8-yl]oxan-3-yl]oxidanesulfonic acid (CFc000109736)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 21:28:40 UTC

Chemfont ID

CFc000109736

Molecule Identification

Common Name

[4,5-dihydroxy-2-(hydroxymethyl)-6-[5,6,7-trihydroxy-2-(3-hydroxyphenyl)-4-oxo-4H-chromen-8-yl]oxan-3-yl]oxidanesulfonic acid

Definition

[4,5-dihydroxy-2-(hydroxymethyl)-6-[5,6,7-trihydroxy-2-(3-hydroxyphenyl)-4-oxo-4h-chromen-8-yl]oxan-3-yl]oxidanesulfonic acid is a predicted metabolite generated by BioTransformer¹ that is produced by the metabolism of 5,6,7-trihydroxy-2-(3-hydroxyphenyl)-8-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-4h-chromen-4-one. It is generated by Sulfotransferase family cytosolic 2B member 1 (O00204) enzyme 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-[5,6,7-trihydroxy-2-(3-hydroxyphenyl)-4-oxo-4H-chromen-8-yl]oxan-3-yl]oxidanesulfonate	Generator
[4,5-Dihydroxy-2-(hydroxymethyl)-6-[5,6,7-trihydroxy-2-(3-hydroxyphenyl)-4-oxo-4H-chromen-8-yl]oxan-3-yl]oxidanesulphonate	Generator
[4,5-Dihydroxy-2-(hydroxymethyl)-6-[5,6,7-trihydroxy-2-(3-hydroxyphenyl)-4-oxo-4H-chromen-8-yl]oxan-3-yl]oxidanesulphonic acid	Generator

Chemical Formula

C₂₁H₂₀O₁₄S

Average Molecular Weight

528.44

Monoisotopic Molecular Weight

528.057376498

IUPAC Name

[4,5-dihydroxy-2-(hydroxymethyl)-6-[5,6,7-trihydroxy-2-(3-hydroxyphenyl)-4-oxo-4H-chromen-8-yl]oxan-3-yl]oxidanesulfonic acid

Traditional Name

[4,5-dihydroxy-2-(hydroxymethyl)-6-[5,6,7-trihydroxy-2-(3-hydroxyphenyl)-4-oxochromen-8-yl]oxan-3-yl]oxidanesulfonic acid

CAS Registry Number

None

SMILES

OCC1OC(C(O)C(O)C1OS(O)(=O)=O)C1=C(O)C(O)=C(O)C2=C1OC(=CC2=O)C1=CC(O)=CC=C1

InChI Identifier

InChI=1S/C21H20O14S/c22-6-11-19(35-36(30,31)32)17(28)18(29)21(34-11)13-15(26)16(27)14(25)12-9(24)5-10(33-20(12)13)7-2-1-3-8(23)4-7/h1-5,11,17-19,21-23,25-29H,6H2,(H,30,31,32)

InChI Key

RKZJPUCHEIHYSI-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as flavonoid 8-c-glycosides. Flavonoid 8-C-glycosides are compounds containing a carbohydrate moiety which is C-glycosidically linked to 8-position of a 2-phenylchromen-4-one flavonoid backbone.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Flavonoids

Sub Class

Flavonoid glycosides

Direct Parent

Flavonoid 8-C-glycosides

Alternative Parents

Substituents

Flavonoid-8-c-glycoside
Hydroxyflavonoid
3'-hydroxyflavonoid
5-hydroxyflavonoid
6-hydroxyflavonoid
Flavone
7-hydroxyflavonoid
Phenolic glycoside
Hexose monosaccharide
C-glycosyl compound
Chromone
Glycosyl compound
Benzopyran
1-benzopyran
Phenol
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Pyranone
Monocyclic benzene moiety
Benzenoid
Monosaccharide
Sulfuric acid ester
Pyran
Sulfuric acid monoester
Sulfate-ester
Alkyl sulfate
Oxane
Heteroaromatic compound
Vinylogous acid
Organic sulfuric acid or derivatives
Secondary alcohol
Oxacycle
Organoheterocyclic compound
Polyol
Dialkyl ether
Ether
Organic oxide
Primary alcohol
Hydrocarbon derivative
Organooxygen compound
Organic oxygen compound
Alcohol
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Endogenous (HMDB: HMDB0129327)

Plant

Plant (HMDB: HMDB0129327)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	9.39 g/L	ALOGPS
logP	0.13	ALOGPS
logP	-2.4	ChemAxon
logS	-1.8	ALOGPS
pKa (Strongest Acidic)	-2.4	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	13	ChemAxon
Hydrogen Donor Count	8	ChemAxon
Polar Surface Area	240.74 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	118 m³·mol⁻¹	ChemAxon
Polarizability	47.76 Å³	ChemAxon
Number of Rings	4	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

HMDB0129327

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB088178

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

131835595

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-[5,6,7-trihydroxy-2-(3-hydroxyphenyl)-4-oxo-4H-chromen-8-yl]oxan-3-yl]oxidanesulfonic acid (CFc000109736)

MOL for CFc000109736 ([4,5-dihydroxy-2-(hydroxymethyl)-6-[5,6,7-trihydroxy-2-(3-hydroxyphenyl)-4-oxo-4H-chromen-8-yl]oxan-3-yl]oxidanesulfonic acid)

3D MOL for CFc000109736 ([4,5-dihydroxy-2-(hydroxymethyl)-6-[5,6,7-trihydroxy-2-(3-hydroxyphenyl)-4-oxo-4H-chromen-8-yl]oxan-3-yl]oxidanesulfonic acid)

3D SDF for CFc000109736 ([4,5-dihydroxy-2-(hydroxymethyl)-6-[5,6,7-trihydroxy-2-(3-hydroxyphenyl)-4-oxo-4H-chromen-8-yl]oxan-3-yl]oxidanesulfonic acid)

3D-SDF for CFc000109736 ([4,5-dihydroxy-2-(hydroxymethyl)-6-[5,6,7-trihydroxy-2-(3-hydroxyphenyl)-4-oxo-4H-chromen-8-yl]oxan-3-yl]oxidanesulfonic acid)

PDB for CFc000109736 ([4,5-dihydroxy-2-(hydroxymethyl)-6-[5,6,7-trihydroxy-2-(3-hydroxyphenyl)-4-oxo-4H-chromen-8-yl]oxan-3-yl]oxidanesulfonic acid)

3D PDB for CFc000109736 ([4,5-dihydroxy-2-(hydroxymethyl)-6-[5,6,7-trihydroxy-2-(3-hydroxyphenyl)-4-oxo-4H-chromen-8-yl]oxan-3-yl]oxidanesulfonic acid)

SMILES for CFc000109736 ([4,5-dihydroxy-2-(hydroxymethyl)-6-[5,6,7-trihydroxy-2-(3-hydroxyphenyl)-4-oxo-4H-chromen-8-yl]oxan-3-yl]oxidanesulfonic acid)

INCHI for CFc000109736 ([4,5-dihydroxy-2-(hydroxymethyl)-6-[5,6,7-trihydroxy-2-(3-hydroxyphenyl)-4-oxo-4H-chromen-8-yl]oxan-3-yl]oxidanesulfonic acid)

Structure for CFc000109736 ([4,5-dihydroxy-2-(hydroxymethyl)-6-[5,6,7-trihydroxy-2-(3-hydroxyphenyl)-4-oxo-4H-chromen-8-yl]oxan-3-yl]oxidanesulfonic acid)

3D Structure for CFc000109736 ([4,5-dihydroxy-2-(hydroxymethyl)-6-[5,6,7-trihydroxy-2-(3-hydroxyphenyl)-4-oxo-4H-chromen-8-yl]oxan-3-yl]oxidanesulfonic acid)