ChemFOnt: Showing chemical card for {[(3E)-4-(1-oxo-1H-isochromen-3-yl)but-3-en-2-yl]oxy}sulfonic acid (CFc000110445)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 21:29:42 UTC

Chemfont ID

CFc000110445

Molecule Identification

Common Name

{[(3E)-4-(1-oxo-1H-isochromen-3-yl)but-3-en-2-yl]oxy}sulfonic acid

Definition

{[(3e)-4-(1-oxo-1h-isochromen-3-yl)but-3-en-2-yl]oxy}sulfonic acid is a predicted metabolite generated by BioTransformer¹ that is produced by the metabolism of 3-[(1e)-3-hydroxybut-1-en-1-yl]-1h-isochromen-1-one. 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
{[(3E)-4-(1-oxo-1H-isochromen-3-yl)but-3-en-2-yl]oxy}sulfonate	Generator
{[(3E)-4-(1-oxo-1H-isochromen-3-yl)but-3-en-2-yl]oxy}sulphonate	Generator
{[(3E)-4-(1-oxo-1H-isochromen-3-yl)but-3-en-2-yl]oxy}sulphonic acid	Generator

Chemical Formula

C₁₃H₁₂O₆S

Average Molecular Weight

296.29

Monoisotopic Molecular Weight

296.03545928

IUPAC Name

{[(3E)-4-(1-oxo-1H-isochromen-3-yl)but-3-en-2-yl]oxy}sulfonic acid

Traditional Name

[(3E)-4-(1-oxoisochromen-3-yl)but-3-en-2-yl]oxysulfonic acid

CAS Registry Number

None

SMILES

[H]\C(C(C)OS(O)(=O)=O)=C(\[H])C1=CC2=CC=CC=C2C(=O)O1

InChI Identifier

InChI=1S/C13H12O6S/c1-9(19-20(15,16)17)6-7-11-8-10-4-2-3-5-12(10)13(14)18-11/h2-9H,1H3,(H,15,16,17)/b7-6+

InChI Key

RTFDLYSVHJIVMD-VOTSOKGWSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as isocoumarins and derivatives. These are polycyclic compounds containing an isochromane which bears a ketone at the carbon C1.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Isocoumarins and derivatives

Sub Class

Not Available

Direct Parent

Isocoumarins and derivatives

Alternative Parents

Substituents

Isocoumarin
Benzopyran
2-benzopyran
Pyranone
Benzenoid
Sulfuric acid ester
Alkyl sulfate
Sulfate-ester
Sulfuric acid monoester
Pyran
Heteroaromatic compound
Organic sulfuric acid or derivatives
Lactone
Oxacycle
Organoheterocyclic compound
Hydrocarbon derivative
Organic oxide
Organooxygen compound
Organic oxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Endogenous (HMDB: HMDB0130036)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	0.16 g/L	ALOGPS
logP	0.1	ALOGPS
logP	2.21	ChemAxon
logS	-3.3	ALOGPS
pKa (Strongest Acidic)	-2	ChemAxon
pKa (Strongest Basic)	-7	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	89.9 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	73.58 m³·mol⁻¹	ChemAxon
Polarizability	28.57 Å³	ChemAxon
Number of Rings	2	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

HMDB0130036

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB088854

KNApSAcK ID

Not Available

Chemspider ID

74852714

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

131836241

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for {[(3E)-4-(1-oxo-1H-isochromen-3-yl)but-3-en-2-yl]oxy}sulfonic acid (CFc000110445)

MOL for CFc000110445 ({[(3E)-4-(1-oxo-1H-isochromen-3-yl)but-3-en-2-yl]oxy}sulfonic acid)

3D MOL for CFc000110445 ({[(3E)-4-(1-oxo-1H-isochromen-3-yl)but-3-en-2-yl]oxy}sulfonic acid)

3D SDF for CFc000110445 ({[(3E)-4-(1-oxo-1H-isochromen-3-yl)but-3-en-2-yl]oxy}sulfonic acid)

3D-SDF for CFc000110445 ({[(3E)-4-(1-oxo-1H-isochromen-3-yl)but-3-en-2-yl]oxy}sulfonic acid)

PDB for CFc000110445 ({[(3E)-4-(1-oxo-1H-isochromen-3-yl)but-3-en-2-yl]oxy}sulfonic acid)

3D PDB for CFc000110445 ({[(3E)-4-(1-oxo-1H-isochromen-3-yl)but-3-en-2-yl]oxy}sulfonic acid)

SMILES for CFc000110445 ({[(3E)-4-(1-oxo-1H-isochromen-3-yl)but-3-en-2-yl]oxy}sulfonic acid)

INCHI for CFc000110445 ({[(3E)-4-(1-oxo-1H-isochromen-3-yl)but-3-en-2-yl]oxy}sulfonic acid)

Structure for CFc000110445 ({[(3E)-4-(1-oxo-1H-isochromen-3-yl)but-3-en-2-yl]oxy}sulfonic acid)

3D Structure for CFc000110445 ({[(3E)-4-(1-oxo-1H-isochromen-3-yl)but-3-en-2-yl]oxy}sulfonic acid)