ChemFOnt: Showing chemical card for 4-Hydroxy-5-(3',5'-dihydroxyphenyl)-valeric acid sulfate (CFc000220710)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-14 01:40:00 UTC

Chemfont ID

CFc000220710

Molecule Identification

Common Name

4-Hydroxy-5-(3',5'-dihydroxyphenyl)-valeric acid sulfate

Definition

4-Hydroxy-5-(3',5'-dihydroxyphenyl)-valeric acid sulfate, also known as 4-hydroxy-5-[3-hydroxy-5-(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 4-Hydroxy-5-(3',5'-dihydroxyphenyl)-valeric acid sulfate.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
4-Hydroxy-5-(3',5'-dihydroxyphenyl)-valerate sulfate	Generator
4-Hydroxy-5-(3',5'-dihydroxyphenyl)-valerate sulphate	Generator
4-Hydroxy-5-(3',5'-dihydroxyphenyl)-valeric acid sulfuric acid	Generator
4-Hydroxy-5-(3',5'-dihydroxyphenyl)-valeric acid sulphuric acid	Generator
4-Hydroxy-5-[3-hydroxy-5-(sulfooxy)phenyl]pentanoate	HMDB
4-Hydroxy-5-[3-hydroxy-5-(sulphooxy)phenyl]pentanoate	HMDB
4-Hydroxy-5-[3-hydroxy-5-(sulphooxy)phenyl]pentanoic acid	HMDB

Chemical Formula

C₁₁H₁₄O₈S

Average Molecular Weight

306.29

Monoisotopic Molecular Weight

306.040938585

IUPAC Name

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

Traditional Name

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

CAS Registry Number

None

SMILES

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

InChI Identifier

InChI=1S/C11H14O8S/c12-8(1-2-11(14)15)3-7-4-9(13)6-10(5-7)19-20(16,17)18/h4-6,8,12-13H,1-3H2,(H,14,15)(H,16,17,18)

InChI Key

KZIXDBSFYKKBMP-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
Medium-chain hydroxy acid
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
Secondary alcohol
Monocarboxylic acid or derivatives
Carboxylic acid
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Alcohol
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Exogenous (HMDB: HMDB0240457)

Food

Cocoa and cocoa product

Cocoa and cocoa products (HMDB: HMDB0240457)

Tea

Tea products (HMDB: HMDB0240457)

Nut

Nuts (HMDB: HMDB0240457)

Beverage

Alcoholic beverage

Red wine (HMDB: HMDB0240457)

Fruit

Berries (HMDB: HMDB0240457)

Pome

Apple (HMDB: HMDB0240457)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	1.55 g/L	ALOGPS
logP	-0.95	ALOGPS
logP	-1.4	ChemAxon
logS	-2.3	ALOGPS
pKa (Strongest Acidic)	-2	ChemAxon
pKa (Strongest Basic)	-2.8	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	141.36 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	66.79 m³·mol⁻¹	ChemAxon
Polarizability	27.88 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

HMDB0240457

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB093639

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 4-Hydroxy-5-(3',5'-dihydroxyphenyl)-valeric acid sulfate (CFc000220710)

MOL for CFc000220710 (4-Hydroxy-5-(3',5'-dihydroxyphenyl)-valeric acid sulfate)

3D MOL for CFc000220710 (4-Hydroxy-5-(3',5'-dihydroxyphenyl)-valeric acid sulfate)

3D SDF for CFc000220710 (4-Hydroxy-5-(3',5'-dihydroxyphenyl)-valeric acid sulfate)

3D-SDF for CFc000220710 (4-Hydroxy-5-(3',5'-dihydroxyphenyl)-valeric acid sulfate)

PDB for CFc000220710 (4-Hydroxy-5-(3',5'-dihydroxyphenyl)-valeric acid sulfate)

3D PDB for CFc000220710 (4-Hydroxy-5-(3',5'-dihydroxyphenyl)-valeric acid sulfate)

SMILES for CFc000220710 (4-Hydroxy-5-(3',5'-dihydroxyphenyl)-valeric acid sulfate)

INCHI for CFc000220710 (4-Hydroxy-5-(3',5'-dihydroxyphenyl)-valeric acid sulfate)

Structure for CFc000220710 (4-Hydroxy-5-(3',5'-dihydroxyphenyl)-valeric acid sulfate)

3D Structure for CFc000220710 (4-Hydroxy-5-(3',5'-dihydroxyphenyl)-valeric acid sulfate)