ChemFOnt: Showing chemical card for {3-[2-hydroxy-1-(2-hydroxy-4-oxo-4H-chromen-3-yl)-3-oxobutyl]phenyl}oxidanesulfonic acid (CFc000123003)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 21:48:29 UTC

Chemfont ID

CFc000123003

Molecule Identification

Common Name

{3-[2-hydroxy-1-(2-hydroxy-4-oxo-4H-chromen-3-yl)-3-oxobutyl]phenyl}oxidanesulfonic acid

Definition

{3-[2-hydroxy-1-(2-hydroxy-4-oxo-4h-chromen-3-yl)-3-oxobutyl]phenyl}oxidanesulfonic acid is a predicted metabolite generated by BioTransformer¹ that is produced by the metabolism of 2-hydroxy-3-[(1r)-2-hydroxy-1-(3-hydroxyphenyl)-3-oxobutyl]-4h-chromen-4-one. It is generated by Sulfotransferase 1A3 (P0DMM9) and Sulfotransferase enzymes via a -3-O-sulfation-of-phenolic-compound reaction. This -3-O-sulfation-of-phenolic-compound occurs in humans.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
{3-[2-hydroxy-1-(2-hydroxy-4-oxo-4H-chromen-3-yl)-3-oxobutyl]phenyl}oxidanesulfonate	Generator
{3-[2-hydroxy-1-(2-hydroxy-4-oxo-4H-chromen-3-yl)-3-oxobutyl]phenyl}oxidanesulphonate	Generator
{3-[2-hydroxy-1-(2-hydroxy-4-oxo-4H-chromen-3-yl)-3-oxobutyl]phenyl}oxidanesulphonic acid	Generator

Chemical Formula

C₁₉H₁₆O₉S

Average Molecular Weight

420.39

Monoisotopic Molecular Weight

420.051503269

IUPAC Name

{3-[2-hydroxy-1-(2-hydroxy-4-oxo-4H-chromen-3-yl)-3-oxobutyl]phenyl}oxidanesulfonic acid

Traditional Name

{3-[2-hydroxy-1-(2-hydroxy-4-oxochromen-3-yl)-3-oxobutyl]phenyl}oxidanesulfonic acid

CAS Registry Number

Not Available

SMILES

CC(=O)C(O)C(C1=CC(OS(O)(=O)=O)=CC=C1)C1=C(O)OC2=CC=CC=C2C1=O

InChI Identifier

InChI=1S/C19H16O9S/c1-10(20)17(21)15(11-5-4-6-12(9-11)28-29(24,25)26)16-18(22)13-7-2-3-8-14(13)27-19(16)23/h2-9,15,17,21,23H,1H3,(H,24,25,26)

InChI Key

BEERNSNSOMLONG-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as homoisoflavones. These are homoisoflavonoids with a structure based on the chromone system. Chromone is a bicyclic compound consisting of a 1-benzopyran, which bears a ketone group at the 4-position.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Homoisoflavonoids

Sub Class

Homoisoflavones

Direct Parent

Homoisoflavones

Alternative Parents

Substituents

Homoisoflavone
Chromone
Coumarin
Phenylsulfate
Benzopyran
Arylsulfate
1-benzopyran
Phenoxy compound
Pyranone
Acyloin
Monocyclic benzene moiety
Pyran
Sulfuric acid monoester
Sulfate-ester
Sulfuric acid ester
Benzenoid
Organic sulfuric acid or derivatives
Heteroaromatic compound
Alpha-hydroxy ketone
Vinylogous acid
Ketone
Secondary alcohol
Organoheterocyclic compound
Oxacycle
Organooxygen compound
Hydrocarbon derivative
Organic oxide
Alcohol
Organic oxygen compound
Carbonyl group
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Endogenous (HMDB: HMDB0142594)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	0.41 g/L	ALOGPS
logP	0.87	ALOGPS
logP	-0.013	ChemAxon
logS	-3	ALOGPS
pKa (Strongest Acidic)	-2.2	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	147.43 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	109.37 m³·mol⁻¹	ChemAxon
Polarizability	38.85 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

HMDB0142594

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 {3-[2-hydroxy-1-(2-hydroxy-4-oxo-4H-chromen-3-yl)-3-oxobutyl]phenyl}oxidanesulfonic acid (CFc000123003)

MOL for CFc000123003 ({3-[2-hydroxy-1-(2-hydroxy-4-oxo-4H-chromen-3-yl)-3-oxobutyl]phenyl}oxidanesulfonic acid)

3D MOL for CFc000123003 ({3-[2-hydroxy-1-(2-hydroxy-4-oxo-4H-chromen-3-yl)-3-oxobutyl]phenyl}oxidanesulfonic acid)

3D SDF for CFc000123003 ({3-[2-hydroxy-1-(2-hydroxy-4-oxo-4H-chromen-3-yl)-3-oxobutyl]phenyl}oxidanesulfonic acid)

3D-SDF for CFc000123003 ({3-[2-hydroxy-1-(2-hydroxy-4-oxo-4H-chromen-3-yl)-3-oxobutyl]phenyl}oxidanesulfonic acid)

PDB for CFc000123003 ({3-[2-hydroxy-1-(2-hydroxy-4-oxo-4H-chromen-3-yl)-3-oxobutyl]phenyl}oxidanesulfonic acid)

3D PDB for CFc000123003 ({3-[2-hydroxy-1-(2-hydroxy-4-oxo-4H-chromen-3-yl)-3-oxobutyl]phenyl}oxidanesulfonic acid)

SMILES for CFc000123003 ({3-[2-hydroxy-1-(2-hydroxy-4-oxo-4H-chromen-3-yl)-3-oxobutyl]phenyl}oxidanesulfonic acid)

INCHI for CFc000123003 ({3-[2-hydroxy-1-(2-hydroxy-4-oxo-4H-chromen-3-yl)-3-oxobutyl]phenyl}oxidanesulfonic acid)

Structure for CFc000123003 ({3-[2-hydroxy-1-(2-hydroxy-4-oxo-4H-chromen-3-yl)-3-oxobutyl]phenyl}oxidanesulfonic acid)

3D Structure for CFc000123003 ({3-[2-hydroxy-1-(2-hydroxy-4-oxo-4H-chromen-3-yl)-3-oxobutyl]phenyl}oxidanesulfonic acid)