ChemFOnt: Showing chemical card for (2-benzyl-2,4,6-trihydroxy-2,3-dihydro-1-benzofuran-3-yl)oxidanesulfonic acid (CFc000114001)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 21:34:55 UTC

Chemfont ID

CFc000114001

Molecule Identification

Common Name

(2-benzyl-2,4,6-trihydroxy-2,3-dihydro-1-benzofuran-3-yl)oxidanesulfonic acid

Definition

(2-benzyl-2,4,6-trihydroxy-2,3-dihydro-1-benzofuran-3-yl)oxidanesulfonic acid is a predicted metabolite generated by BioTransformer¹ that is produced by the metabolism of 2-benzyl-2,3-dihydro-1-benzofuran-2,3,4,6-tetrol. It is generated by Sulfotransferase family cytosolic 2B member 1 (O00204) and Sulfotransferase enzymes via a sulfation-of-secondary-alcohol reaction. This sulfation-of-secondary-alcohol occurs in humans.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
(2-Benzyl-2,4,6-trihydroxy-2,3-dihydro-1-benzofuran-3-yl)oxidanesulfonate	Generator
(2-Benzyl-2,4,6-trihydroxy-2,3-dihydro-1-benzofuran-3-yl)oxidanesulphonate	Generator
(2-Benzyl-2,4,6-trihydroxy-2,3-dihydro-1-benzofuran-3-yl)oxidanesulphonic acid	Generator

Chemical Formula

C₁₅H₁₄O₈S

Average Molecular Weight

354.33

Monoisotopic Molecular Weight

354.040938585

IUPAC Name

(2-benzyl-2,4,6-trihydroxy-2,3-dihydro-1-benzofuran-3-yl)oxidanesulfonic acid

Traditional Name

(2-benzyl-2,4,6-trihydroxy-3H-1-benzofuran-3-yl)oxidanesulfonic acid

CAS Registry Number

None

SMILES

OC1=CC(O)=C2C(OS(O)(=O)=O)C(O)(CC3=CC=CC=C3)OC2=C1

InChI Identifier

InChI=1S/C15H14O8S/c16-10-6-11(17)13-12(7-10)22-15(18,14(13)23-24(19,20)21)8-9-4-2-1-3-5-9/h1-7,14,16-18H,8H2,(H,19,20,21)

InChI Key

QWOHADMUCKBAHX-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as coumarans. Coumarans are compounds containing the coumaran skeleton, which consists of a benzene ring fused to a 2,3-dihydrofuran ring.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Coumarans

Sub Class

Not Available

Direct Parent

Coumarans

Alternative Parents

Substituents

Coumaran
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Monocyclic benzene moiety
Sulfuric acid monoester
Sulfate-ester
Alkyl sulfate
Sulfuric acid ester
Benzenoid
Organic sulfuric acid or derivatives
Hemiacetal
Polyol
Oxacycle
Organooxygen compound
Hydrocarbon derivative
Organic oxygen compound
Organic oxide
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Endogenous (HMDB: HMDB0133592)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	1.55 g/L	ALOGPS
logP	0.02	ALOGPS
logP	2.04	ChemAxon
logS	-2.4	ALOGPS
pKa (Strongest Acidic)	-2	ChemAxon
pKa (Strongest Basic)	-4.7	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	133.52 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	81.61 m³·mol⁻¹	ChemAxon
Polarizability	32.84 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	No	ChemAxon

External Links

HMDB ID

HMDB0133592

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB090633

KNApSAcK ID

Not Available

Chemspider ID

74853391

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

131837469

PDB ID

Not Available

ChEBI ID

188381

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for (2-benzyl-2,4,6-trihydroxy-2,3-dihydro-1-benzofuran-3-yl)oxidanesulfonic acid (CFc000114001)

MOL for CFc000114001 ((2-benzyl-2,4,6-trihydroxy-2,3-dihydro-1-benzofuran-3-yl)oxidanesulfonic acid)

3D MOL for CFc000114001 ((2-benzyl-2,4,6-trihydroxy-2,3-dihydro-1-benzofuran-3-yl)oxidanesulfonic acid)

3D SDF for CFc000114001 ((2-benzyl-2,4,6-trihydroxy-2,3-dihydro-1-benzofuran-3-yl)oxidanesulfonic acid)

3D-SDF for CFc000114001 ((2-benzyl-2,4,6-trihydroxy-2,3-dihydro-1-benzofuran-3-yl)oxidanesulfonic acid)

PDB for CFc000114001 ((2-benzyl-2,4,6-trihydroxy-2,3-dihydro-1-benzofuran-3-yl)oxidanesulfonic acid)

3D PDB for CFc000114001 ((2-benzyl-2,4,6-trihydroxy-2,3-dihydro-1-benzofuran-3-yl)oxidanesulfonic acid)

SMILES for CFc000114001 ((2-benzyl-2,4,6-trihydroxy-2,3-dihydro-1-benzofuran-3-yl)oxidanesulfonic acid)

INCHI for CFc000114001 ((2-benzyl-2,4,6-trihydroxy-2,3-dihydro-1-benzofuran-3-yl)oxidanesulfonic acid)

Structure for CFc000114001 ((2-benzyl-2,4,6-trihydroxy-2,3-dihydro-1-benzofuran-3-yl)oxidanesulfonic acid)

3D Structure for CFc000114001 ((2-benzyl-2,4,6-trihydroxy-2,3-dihydro-1-benzofuran-3-yl)oxidanesulfonic acid)