ChemFOnt: Showing chemical card for 4-Hydroxy-5-(4'-hydroxyphenyl)-valeric acid-4'-O-sulphate (CFc000040444)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 19:41:56 UTC

Chemfont ID

CFc000040444

Molecule Identification

Common Name

4-Hydroxy-5-(4'-hydroxyphenyl)-valeric acid-4'-O-sulphate

Definition

4-Hydroxy-5-(4'-hydroxyphenyl)-valeric acid-4'-O-sulphate belongs to the family of Tyrosols and Derivatives. These are compounds containing an hydroxyethyl group atached to the C4 carbon of a phenol group.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
4-Hydroxy-5-(4'-hydroxyphenyl)-valerate-4'-O-sulfate	Generator
4-Hydroxy-5-(4'-hydroxyphenyl)-valerate-4'-O-sulphate	Generator
4-Hydroxy-5-(4'-hydroxyphenyl)-valeric acid-4'-O-sulfuric acid	Generator
4-Hydroxy-5-(4'-hydroxyphenyl)-valeric acid-4'-O-sulphuric acid	Generator
4-Hydroxy-5-[4-(sulfooxy)phenyl]pentanoate	Generator
4-Hydroxy-5-[4-(sulphooxy)phenyl]pentanoate	Generator
4-Hydroxy-5-[4-(sulphooxy)phenyl]pentanoic acid	Generator

Chemical Formula

C₁₁H₁₄O₇S

Average Molecular Weight

290.29

Monoisotopic Molecular Weight

290.046023492

IUPAC Name

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

Traditional Name

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

CAS Registry Number

None

SMILES

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

InChI Identifier

InChI=1S/C11H14O7S/c12-9(3-6-11(13)14)7-8-1-4-10(5-2-8)18-19(15,16)17/h1-2,4-5,9,12H,3,6-7H2,(H,13,14)(H,15,16,17)

InChI Key

GIYMZAJHBZLOGR-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
Medium-chain fatty acid
Hydroxy fatty acid
Monocyclic benzene moiety
Benzenoid
Sulfuric acid monoester
Sulfate-ester
Sulfuric acid ester
Organic sulfuric acid or derivatives
Secondary alcohol
Monocarboxylic acid or derivatives
Carboxylic acid
Carboxylic acid derivative
Hydrocarbon derivative
Organooxygen compound
Organic oxide
Organic oxygen compound
Alcohol
Carbonyl group
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Urine (PMID: 22827565)

Source

Endogenous

Endogenous (HMDB: HMDB0059976)

Pheasant (FooDB: FOOD00430)
Squab (FooDB: FOOD00481)
Turkey (FooDB: FOOD00494)
Quail (FooDB: FOOD00541)
Anatidae (FooDB: FOOD00576)
Rock ptarmigan (FooDB: FOOD00597)
Columbidae (Dove, Pigeon) (FooDB: FOOD00610)
Chicken (FooDB: FOOD00329)
Mallard duck (FooDB: FOOD00353)
Emu (FooDB: FOOD00360)
Greylag goose (FooDB: FOOD00368)
Guinea hen (FooDB: FOOD00373)
Ostrich (FooDB: FOOD00422)
Velvet duck (FooDB: FOOD00427)

Lagomorph

Ovis

Sheep (Mutton, Lamb) (FooDB: FOOD00473)

Bovine

Venison

Deer (FooDB: FOOD00524)
Mule deer (FooDB: FOOD00348)
Elk (FooDB: FOOD00359)

Caprae

Domestic goat (FooDB: FOOD00529)

Swine

Domestic pig (FooDB: FOOD00536)
Wild boar (FooDB: FOOD00307)

Equine

Horse (FooDB: FOOD00378)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	0.69 g/L	ALOGPS
logP	-1	ALOGPS
logP	-1	ChemAxon
logS	-2.6	ALOGPS
pKa (Strongest Acidic)	-2	ChemAxon
pKa (Strongest Basic)	-2.7	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	64.81 m³·mol⁻¹	ChemAxon
Polarizability	27.31 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

HMDB0059976

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

124202068

PDB ID

Not Available

ChEBI ID

88683

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 4-Hydroxy-5-(4'-hydroxyphenyl)-valeric acid-4'-O-sulphate (CFc000040444)

MOL for CFc000040444 (4-Hydroxy-5-(4'-hydroxyphenyl)-valeric acid-4'-O-sulphate)

3D MOL for CFc000040444 (4-Hydroxy-5-(4'-hydroxyphenyl)-valeric acid-4'-O-sulphate)

3D SDF for CFc000040444 (4-Hydroxy-5-(4'-hydroxyphenyl)-valeric acid-4'-O-sulphate)

3D-SDF for CFc000040444 (4-Hydroxy-5-(4'-hydroxyphenyl)-valeric acid-4'-O-sulphate)

PDB for CFc000040444 (4-Hydroxy-5-(4'-hydroxyphenyl)-valeric acid-4'-O-sulphate)

3D PDB for CFc000040444 (4-Hydroxy-5-(4'-hydroxyphenyl)-valeric acid-4'-O-sulphate)

SMILES for CFc000040444 (4-Hydroxy-5-(4'-hydroxyphenyl)-valeric acid-4'-O-sulphate)

INCHI for CFc000040444 (4-Hydroxy-5-(4'-hydroxyphenyl)-valeric acid-4'-O-sulphate)

Structure for CFc000040444 (4-Hydroxy-5-(4'-hydroxyphenyl)-valeric acid-4'-O-sulphate)

3D Structure for CFc000040444 (4-Hydroxy-5-(4'-hydroxyphenyl)-valeric acid-4'-O-sulphate)