ChemFOnt: Showing chemical card for 5-[3,5-dihydroxy-4-(sulfooxy)phenyl]-4-hydroxypentanoic acid (CFc000121984)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 21:46:56 UTC

Chemfont ID

CFc000121984

Molecule Identification

Common Name

5-[3,5-dihydroxy-4-(sulfooxy)phenyl]-4-hydroxypentanoic acid

Definition

5-[3,5-dihydroxy-4-(sulfooxy)phenyl]-4-hydroxypentanoic acid is a predicted metabolite generated by BioTransformer¹ that is produced by the metabolism of 4-hydroxy-5-(3,4,5-trihydroxyphenyl)pentanoic 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
5-[3,5-Dihydroxy-4-(sulfooxy)phenyl]-4-hydroxypentanoate	Generator
5-[3,5-Dihydroxy-4-(sulphooxy)phenyl]-4-hydroxypentanoate	Generator
5-[3,5-Dihydroxy-4-(sulphooxy)phenyl]-4-hydroxypentanoic acid	Generator

Chemical Formula

C₁₁H₁₄O₉S

Average Molecular Weight

322.28

Monoisotopic Molecular Weight

322.035853205

IUPAC Name

5-[3,5-dihydroxy-4-(sulfooxy)phenyl]-4-hydroxypentanoic acid

Traditional Name

5-[3,5-dihydroxy-4-(sulfooxy)phenyl]-4-hydroxypentanoic acid

CAS Registry Number

Not Available

SMILES

OC(CCC(O)=O)CC1=CC(O)=C(OS(O)(=O)=O)C(O)=C1

InChI Identifier

InChI=1S/C11H14O9S/c12-7(1-2-10(15)16)3-6-4-8(13)11(9(14)5-6)20-21(17,18)19/h4-5,7,12-14H,1-3H2,(H,15,16)(H,17,18,19)

InChI Key

BIAASLWUJKMHIN-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as sulfated fatty acids. These are fatty acids containing linked to a sulfate group linked to its tail.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty acids and conjugates

Direct Parent

Sulfated fatty acids

Alternative Parents

Substituents

Phenylsulfate
Sulfated fatty acid
Arylsulfate
Medium-chain hydroxy acid
Phenoxy compound
Resorcinol
Medium-chain fatty acid
Phenol
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Hydroxy fatty acid
Sulfuric acid monoester
Monocyclic benzene moiety
Sulfate-ester
Sulfuric acid ester
Benzenoid
Organic sulfuric acid or derivatives
Secondary alcohol
Monocarboxylic acid or derivatives
Carboxylic acid
Carboxylic acid derivative
Alcohol
Hydrocarbon derivative
Organic oxide
Carbonyl group
Organic oxygen compound
Organooxygen compound
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Endogenous (HMDB: HMDB0141575)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	2.47 g/L	ALOGPS
logP	-0.74	ALOGPS
logP	-0.55	ChemAxon
logS	-2.1	ALOGPS
pKa (Strongest Acidic)	-2.3	ChemAxon
pKa (Strongest Basic)	-2.8	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	161.59 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	68.77 m³·mol⁻¹	ChemAxon
Polarizability	28.81 Å³	ChemAxon
Number of Rings	1	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

HMDB0141575

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 5-[3,5-dihydroxy-4-(sulfooxy)phenyl]-4-hydroxypentanoic acid (CFc000121984)

MOL for CFc000121984 (5-[3,5-dihydroxy-4-(sulfooxy)phenyl]-4-hydroxypentanoic acid)

3D MOL for CFc000121984 (5-[3,5-dihydroxy-4-(sulfooxy)phenyl]-4-hydroxypentanoic acid)

3D SDF for CFc000121984 (5-[3,5-dihydroxy-4-(sulfooxy)phenyl]-4-hydroxypentanoic acid)

3D-SDF for CFc000121984 (5-[3,5-dihydroxy-4-(sulfooxy)phenyl]-4-hydroxypentanoic acid)

PDB for CFc000121984 (5-[3,5-dihydroxy-4-(sulfooxy)phenyl]-4-hydroxypentanoic acid)

3D PDB for CFc000121984 (5-[3,5-dihydroxy-4-(sulfooxy)phenyl]-4-hydroxypentanoic acid)

SMILES for CFc000121984 (5-[3,5-dihydroxy-4-(sulfooxy)phenyl]-4-hydroxypentanoic acid)

INCHI for CFc000121984 (5-[3,5-dihydroxy-4-(sulfooxy)phenyl]-4-hydroxypentanoic acid)

Structure for CFc000121984 (5-[3,5-dihydroxy-4-(sulfooxy)phenyl]-4-hydroxypentanoic acid)

3D Structure for CFc000121984 (5-[3,5-dihydroxy-4-(sulfooxy)phenyl]-4-hydroxypentanoic acid)