ChemFOnt: Showing chemical card for 3-[3-hydroxy-5-methoxy-4-(sulfooxy)phenyl]propanoic acid (CFc000108414)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 21:26:44 UTC

Chemfont ID

CFc000108414

Molecule Identification

Common Name

3-[3-hydroxy-5-methoxy-4-(sulfooxy)phenyl]propanoic acid

Definition

3-[3-hydroxy-5-methoxy-4-(sulfooxy)phenyl]propanoic acid is a predicted metabolite generated by BioTransformer¹ that is produced by the metabolism of 3-(3,4-dihydroxy-5-methoxyphenyl)propanoic acid. 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
3-[3-Hydroxy-5-methoxy-4-(sulfooxy)phenyl]propanoate	Generator
3-[3-Hydroxy-5-methoxy-4-(sulphooxy)phenyl]propanoate	Generator
3-[3-Hydroxy-5-methoxy-4-(sulphooxy)phenyl]propanoic acid	Generator

Chemical Formula

C₁₀H₁₂O₈S

Average Molecular Weight

292.26

Monoisotopic Molecular Weight

292.02528852

IUPAC Name

3-[3-hydroxy-5-methoxy-4-(sulfooxy)phenyl]propanoic acid

Traditional Name

3-[3-hydroxy-5-methoxy-4-(sulfooxy)phenyl]propanoic acid

CAS Registry Number

None

SMILES

COC1=CC(CCC(O)=O)=CC(O)=C1OS(O)(=O)=O

InChI Identifier

InChI=1S/C10H12O8S/c1-17-8-5-6(2-3-9(12)13)4-7(11)10(8)18-19(14,15)16/h4-5,11H,2-3H2,1H3,(H,12,13)(H,14,15,16)

InChI Key

KYJOEKJBCMVPOG-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as phenylsulfates. Phenylsulfates are compounds containing a sulfuric acid group conjugated to a phenyl group.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Organic sulfuric acids and derivatives

Sub Class

Arylsulfates

Direct Parent

Phenylsulfates

Alternative Parents

Substituents

3-phenylpropanoic-acid
Phenylsulfate
Methoxyphenol
Anisole
Phenoxy compound
Phenol ether
Methoxybenzene
1-hydroxy-2-unsubstituted benzenoid
1-hydroxy-4-unsubstituted benzenoid
Phenol
Alkyl aryl ether
Benzenoid
Sulfuric acid ester
Sulfate-ester
Sulfuric acid monoester
Monocyclic benzene moiety
Carboxylic acid derivative
Carboxylic acid
Ether
Monocarboxylic acid or derivatives
Organic oxygen compound
Carbonyl group
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Endogenous (HMDB: HMDB0128005)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	1.76 g/L	ALOGPS
logP	-0.44	ALOGPS
logP	1.47	ChemAxon
logS	-2.2	ALOGPS
pKa (Strongest Acidic)	-2.3	ChemAxon
pKa (Strongest Basic)	-4.2	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	130.36 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	62.38 m³·mol⁻¹	ChemAxon
Polarizability	25.93 Å³	ChemAxon
Number of Rings	1	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

HMDB0128005

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB086863

KNApSAcK ID

Not Available

Chemspider ID

74852090

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

131834380

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 3-[3-hydroxy-5-methoxy-4-(sulfooxy)phenyl]propanoic acid (CFc000108414)

MOL for CFc000108414 (3-[3-hydroxy-5-methoxy-4-(sulfooxy)phenyl]propanoic acid)

3D MOL for CFc000108414 (3-[3-hydroxy-5-methoxy-4-(sulfooxy)phenyl]propanoic acid)

3D SDF for CFc000108414 (3-[3-hydroxy-5-methoxy-4-(sulfooxy)phenyl]propanoic acid)

3D-SDF for CFc000108414 (3-[3-hydroxy-5-methoxy-4-(sulfooxy)phenyl]propanoic acid)

PDB for CFc000108414 (3-[3-hydroxy-5-methoxy-4-(sulfooxy)phenyl]propanoic acid)

3D PDB for CFc000108414 (3-[3-hydroxy-5-methoxy-4-(sulfooxy)phenyl]propanoic acid)

SMILES for CFc000108414 (3-[3-hydroxy-5-methoxy-4-(sulfooxy)phenyl]propanoic acid)

INCHI for CFc000108414 (3-[3-hydroxy-5-methoxy-4-(sulfooxy)phenyl]propanoic acid)

Structure for CFc000108414 (3-[3-hydroxy-5-methoxy-4-(sulfooxy)phenyl]propanoic acid)

3D Structure for CFc000108414 (3-[3-hydroxy-5-methoxy-4-(sulfooxy)phenyl]propanoic acid)