ChemFOnt: Showing chemical card for 3-(7-methoxy-2-oxo-2H-chromen-8-yl)-2,2-dimethyl-3-(sulfooxy)propanoic acid (CFc000112085)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 21:32:06 UTC

Chemfont ID

CFc000112085

Molecule Identification

Common Name

3-(7-methoxy-2-oxo-2H-chromen-8-yl)-2,2-dimethyl-3-(sulfooxy)propanoic acid

Definition

3-(7-methoxy-2-oxo-2h-chromen-8-yl)-2,2-dimethyl-3-(sulfooxy)propanoic acid is a predicted metabolite generated by BioTransformer¹ that is produced by the metabolism of 3-hydroxy-3-(7-methoxy-2-oxo-2h-chromen-8-yl)-2,2-dimethylpropanoic acid. 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
3-(7-Methoxy-2-oxo-2H-chromen-8-yl)-2,2-dimethyl-3-(sulfooxy)propanoate	Generator
3-(7-Methoxy-2-oxo-2H-chromen-8-yl)-2,2-dimethyl-3-(sulphooxy)propanoate	Generator
3-(7-Methoxy-2-oxo-2H-chromen-8-yl)-2,2-dimethyl-3-(sulphooxy)propanoic acid	Generator

Chemical Formula

C₁₅H₁₆O₉S

Average Molecular Weight

372.34

Monoisotopic Molecular Weight

372.051503269

IUPAC Name

3-(7-methoxy-2-oxo-2H-chromen-8-yl)-2,2-dimethyl-3-(sulfooxy)propanoic acid

Traditional Name

3-(7-methoxy-2-oxochromen-8-yl)-2,2-dimethyl-3-(sulfooxy)propanoic acid

CAS Registry Number

Not Available

SMILES

COC1=C(C(OS(O)(=O)=O)C(C)(C)C(O)=O)C2=C(C=CC(=O)O2)C=C1

InChI Identifier

InChI=1S/C15H16O9S/c1-15(2,14(17)18)13(24-25(19,20)21)11-9(22-3)6-4-8-5-7-10(16)23-12(8)11/h4-7,13H,1-3H3,(H,17,18)(H,19,20,21)

InChI Key

GLRCXCAEJYYXFD-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as coumarins and derivatives. These are polycyclic aromatic compounds containing a 1-benzopyran moiety with a ketone group at the C2 carbon atom (1-benzopyran-2-one).

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Coumarins and derivatives

Sub Class

Not Available

Direct Parent

Coumarins and derivatives

Alternative Parents

Substituents

Coumarin
Benzopyran
1-benzopyran
Anisole
Alkyl aryl ether
Pyranone
Pyran
Sulfuric acid monoester
Sulfate-ester
Alkyl sulfate
Sulfuric acid ester
Benzenoid
Organic sulfuric acid or derivatives
Heteroaromatic compound
Lactone
Oxacycle
Monocarboxylic acid or derivatives
Ether
Carboxylic acid
Organoheterocyclic compound
Carboxylic acid derivative
Organic oxygen compound
Organooxygen compound
Organic oxide
Hydrocarbon derivative
Carbonyl group
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Endogenous (HMDB: HMDB0131676)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	0.74 g/L	ALOGPS
logP	0.2	ALOGPS
logP	1.79	ChemAxon
logS	-2.7	ALOGPS
pKa (Strongest Acidic)	-2	ChemAxon
pKa (Strongest Basic)	-4.9	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	136.43 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	84.35 m³·mol⁻¹	ChemAxon
Polarizability	33.61 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

HMDB0131676

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-(7-methoxy-2-oxo-2H-chromen-8-yl)-2,2-dimethyl-3-(sulfooxy)propanoic acid (CFc000112085)

MOL for CFc000112085 (3-(7-methoxy-2-oxo-2H-chromen-8-yl)-2,2-dimethyl-3-(sulfooxy)propanoic acid)

3D MOL for CFc000112085 (3-(7-methoxy-2-oxo-2H-chromen-8-yl)-2,2-dimethyl-3-(sulfooxy)propanoic acid)

3D SDF for CFc000112085 (3-(7-methoxy-2-oxo-2H-chromen-8-yl)-2,2-dimethyl-3-(sulfooxy)propanoic acid)

3D-SDF for CFc000112085 (3-(7-methoxy-2-oxo-2H-chromen-8-yl)-2,2-dimethyl-3-(sulfooxy)propanoic acid)

PDB for CFc000112085 (3-(7-methoxy-2-oxo-2H-chromen-8-yl)-2,2-dimethyl-3-(sulfooxy)propanoic acid)

3D PDB for CFc000112085 (3-(7-methoxy-2-oxo-2H-chromen-8-yl)-2,2-dimethyl-3-(sulfooxy)propanoic acid)

SMILES for CFc000112085 (3-(7-methoxy-2-oxo-2H-chromen-8-yl)-2,2-dimethyl-3-(sulfooxy)propanoic acid)

INCHI for CFc000112085 (3-(7-methoxy-2-oxo-2H-chromen-8-yl)-2,2-dimethyl-3-(sulfooxy)propanoic acid)

Structure for CFc000112085 (3-(7-methoxy-2-oxo-2H-chromen-8-yl)-2,2-dimethyl-3-(sulfooxy)propanoic acid)

3D Structure for CFc000112085 (3-(7-methoxy-2-oxo-2H-chromen-8-yl)-2,2-dimethyl-3-(sulfooxy)propanoic acid)