ChemFOnt: Showing chemical card for {4-[hydroxy(2,4,6-trihydroxy-3-oxo-2,3-dihydro-1-benzofuran-2-yl)methyl]phenyl}oxidanesulfonic acid (CFc000113974)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 21:34:52 UTC

Chemfont ID

CFc000113974

Molecule Identification

Common Name

{4-[hydroxy(2,4,6-trihydroxy-3-oxo-2,3-dihydro-1-benzofuran-2-yl)methyl]phenyl}oxidanesulfonic acid

Definition

{4-[hydroxy(2,4,6-trihydroxy-3-oxo-2,3-dihydro-1-benzofuran-2-yl)methyl]phenyl}oxidanesulfonic acid is a predicted metabolite generated by BioTransformer¹ that is produced by the metabolism of 2,4,6-trihydroxy-2-[hydroxy(4-hydroxyphenyl)methyl]-2,3-dihydro-1-benzofuran-3-one. It is generated by Sulfotransferase 1A3 (P0DMM9) and Sulfotransferase enzymes via a -4-O-sulfation-of-phenolic-compound reaction. This -4-O-sulfation-of-phenolic-compound occurs in humans.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
{4-[hydroxy(2,4,6-trihydroxy-3-oxo-2,3-dihydro-1-benzofuran-2-yl)methyl]phenyl}oxidanesulfonate	Generator
{4-[hydroxy(2,4,6-trihydroxy-3-oxo-2,3-dihydro-1-benzofuran-2-yl)methyl]phenyl}oxidanesulphonate	Generator
{4-[hydroxy(2,4,6-trihydroxy-3-oxo-2,3-dihydro-1-benzofuran-2-yl)methyl]phenyl}oxidanesulphonic acid	Generator

Chemical Formula

C₁₅H₁₂O₁₀S

Average Molecular Weight

384.31

Monoisotopic Molecular Weight

384.01511776

IUPAC Name

{4-[hydroxy(2,4,6-trihydroxy-3-oxo-2,3-dihydro-1-benzofuran-2-yl)methyl]phenyl}oxidanesulfonic acid

Traditional Name

{4-[hydroxy(2,4,6-trihydroxy-3-oxo-1-benzofuran-2-yl)methyl]phenyl}oxidanesulfonic acid

CAS Registry Number

None

SMILES

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

InChI Identifier

InChI=1S/C15H12O10S/c16-8-5-10(17)12-11(6-8)24-15(20,14(12)19)13(18)7-1-3-9(4-2-7)25-26(21,22)23/h1-6,13,16-18,20H,(H,21,22,23)

InChI Key

ANZBITDNPRMDSW-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as auronols. These are aurone flavonoids in which the pyran ring of the aurone skeleton carries a hydroxyl group at the 2-position.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Aurone flavonoids

Sub Class

Auronols

Direct Parent

Auronols

Alternative Parents

Substituents

Auronol
Phenylsulfate
Arylsulfate
Coumaran
Benzofuran
Phenoxy compound
Aryl alkyl ketone
Aryl ketone
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Acyloin
Monocyclic benzene moiety
Sulfuric acid monoester
Sulfate-ester
Benzenoid
Sulfuric acid ester
Organic sulfuric acid or derivatives
Vinylogous acid
Secondary alcohol
Ketone
Hemiacetal
Organoheterocyclic compound
Polyol
Oxacycle
Organooxygen compound
Organic oxygen compound
Hydrocarbon derivative
Organic oxide
Alcohol
Aromatic alcohol
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Endogenous (HMDB: HMDB0133565)

Plant

Plant (HMDB: HMDB0133565)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	1.66 g/L	ALOGPS
logP	-0.1	ALOGPS
logP	-0.49	ChemAxon
logS	-2.4	ALOGPS
pKa (Strongest Acidic)	-2.4	ChemAxon
pKa (Strongest Basic)	-4	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	170.82 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	84.16 m³·mol⁻¹	ChemAxon
Polarizability	33.7 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

HMDB0133565

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB090606

KNApSAcK ID

Not Available

Chemspider ID

74853383

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

131837442

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for {4-[hydroxy(2,4,6-trihydroxy-3-oxo-2,3-dihydro-1-benzofuran-2-yl)methyl]phenyl}oxidanesulfonic acid (CFc000113974)

MOL for CFc000113974 ({4-[hydroxy(2,4,6-trihydroxy-3-oxo-2,3-dihydro-1-benzofuran-2-yl)methyl]phenyl}oxidanesulfonic acid)

3D MOL for CFc000113974 ({4-[hydroxy(2,4,6-trihydroxy-3-oxo-2,3-dihydro-1-benzofuran-2-yl)methyl]phenyl}oxidanesulfonic acid)

3D SDF for CFc000113974 ({4-[hydroxy(2,4,6-trihydroxy-3-oxo-2,3-dihydro-1-benzofuran-2-yl)methyl]phenyl}oxidanesulfonic acid)

3D-SDF for CFc000113974 ({4-[hydroxy(2,4,6-trihydroxy-3-oxo-2,3-dihydro-1-benzofuran-2-yl)methyl]phenyl}oxidanesulfonic acid)

PDB for CFc000113974 ({4-[hydroxy(2,4,6-trihydroxy-3-oxo-2,3-dihydro-1-benzofuran-2-yl)methyl]phenyl}oxidanesulfonic acid)

3D PDB for CFc000113974 ({4-[hydroxy(2,4,6-trihydroxy-3-oxo-2,3-dihydro-1-benzofuran-2-yl)methyl]phenyl}oxidanesulfonic acid)

SMILES for CFc000113974 ({4-[hydroxy(2,4,6-trihydroxy-3-oxo-2,3-dihydro-1-benzofuran-2-yl)methyl]phenyl}oxidanesulfonic acid)

INCHI for CFc000113974 ({4-[hydroxy(2,4,6-trihydroxy-3-oxo-2,3-dihydro-1-benzofuran-2-yl)methyl]phenyl}oxidanesulfonic acid)

Structure for CFc000113974 ({4-[hydroxy(2,4,6-trihydroxy-3-oxo-2,3-dihydro-1-benzofuran-2-yl)methyl]phenyl}oxidanesulfonic acid)

3D Structure for CFc000113974 ({4-[hydroxy(2,4,6-trihydroxy-3-oxo-2,3-dihydro-1-benzofuran-2-yl)methyl]phenyl}oxidanesulfonic acid)