ChemFOnt: Showing chemical card for 3,4-Dihydroxyphenylvaleric acid 4 sulfate (CFc000220700)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-14 01:39:59 UTC

Chemfont ID

CFc000220700

Molecule Identification

Common Name

3,4-Dihydroxyphenylvaleric acid 4 sulfate

Definition

3,4-Dihydroxyphenylvaleric acid 4 sulfate, also known as 5-[3-hydroxy-4-(sulfooxy)phenyl]pentanoate, 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. Based on a literature review very few articles have been published on 3,4-Dihydroxyphenylvaleric acid 4 sulfate.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
3,4-Dihydroxyphenylvalerate 4 sulfate	Generator
3,4-Dihydroxyphenylvalerate 4 sulphate	Generator
3,4-Dihydroxyphenylvaleric acid 4 sulfuric acid	Generator
3,4-Dihydroxyphenylvaleric acid 4 sulphuric acid	Generator
5-[3-Hydroxy-4-(sulfooxy)phenyl]pentanoate	HMDB
5-[3-Hydroxy-4-(sulphooxy)phenyl]pentanoate	HMDB
5-[3-Hydroxy-4-(sulphooxy)phenyl]pentanoic acid	HMDB

Chemical Formula

C₁₁H₁₄O₇S

Average Molecular Weight

290.29

Monoisotopic Molecular Weight

290.046023965

IUPAC Name

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

Traditional Name

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

CAS Registry Number

None

SMILES

OC(=O)CCCCC1=CC(O)=C(OS(O)(=O)=O)C=C1

InChI Identifier

InChI=1S/C11H14O7S/c12-9-7-8(3-1-2-4-11(13)14)5-6-10(9)18-19(15,16)17/h5-7,12H,1-4H2,(H,13,14)(H,15,16,17)

InChI Key

CABZBRSEXWBGOQ-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

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

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Exogenous (HMDB: HMDB0240447)

Food

Cocoa and cocoa product

Cocoa and cocoa products (HMDB: HMDB0240447)

Tea

Tea products (HMDB: HMDB0240447)

Nut

Nuts (HMDB: HMDB0240447)

Beverage

Alcoholic beverage

Red wine (HMDB: HMDB0240447)

Fruit

Berries (HMDB: HMDB0240447)

Pome

Apple (HMDB: HMDB0240447)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	0.5 g/L	ALOGPS
logP	-0.05	ALOGPS
logP	2.51	ChemAxon
logS	-2.8	ALOGPS
pKa (Strongest Acidic)	-2.1	ChemAxon
pKa (Strongest Basic)	-4.4	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	121.13 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	65.12 m³·mol⁻¹	ChemAxon
Polarizability	27.23 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

HMDB0240447

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB093619

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 3,4-Dihydroxyphenylvaleric acid 4 sulfate (CFc000220700)

MOL for CFc000220700 (3,4-Dihydroxyphenylvaleric acid 4 sulfate)

3D MOL for CFc000220700 (3,4-Dihydroxyphenylvaleric acid 4 sulfate)

3D SDF for CFc000220700 (3,4-Dihydroxyphenylvaleric acid 4 sulfate)

3D-SDF for CFc000220700 (3,4-Dihydroxyphenylvaleric acid 4 sulfate)

PDB for CFc000220700 (3,4-Dihydroxyphenylvaleric acid 4 sulfate)

3D PDB for CFc000220700 (3,4-Dihydroxyphenylvaleric acid 4 sulfate)

SMILES for CFc000220700 (3,4-Dihydroxyphenylvaleric acid 4 sulfate)

INCHI for CFc000220700 (3,4-Dihydroxyphenylvaleric acid 4 sulfate)

Structure for CFc000220700 (3,4-Dihydroxyphenylvaleric acid 4 sulfate)

3D Structure for CFc000220700 (3,4-Dihydroxyphenylvaleric acid 4 sulfate)