ChemFOnt: Showing chemical card for 4-Hydroxy-5-(dihydroxyphenyl)-valeric acid-O-methyl-O-sulphate (CFc000040445)

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

CFc000040445

Molecule Identification

Common Name

4-Hydroxy-5-(dihydroxyphenyl)-valeric acid-O-methyl-O-sulphate

Definition

4-Hydroxy-5-(dihydroxyphenyl)-valeric acid-O-methyl-O-sulphate belongs to the family of Hydroxy Fatty Acids. These are fatty acids in which the chain bears an hydroxyl group.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
4-Hydroxy-5-(dihydroxyphenyl)-valerate-O-methyl-O-sulfate	Generator
4-Hydroxy-5-(dihydroxyphenyl)-valerate-O-methyl-O-sulphate	Generator
4-Hydroxy-5-(dihydroxyphenyl)-valeric acid-O-methyl-O-sulfuric acid	Generator
4-Hydroxy-5-(dihydroxyphenyl)-valeric acid-O-methyl-O-sulphuric acid	Generator
({[5-(3,4-dihydroxyphenyl)-4-hydroxypentanoyl]oxy}methoxy)sulfonate	Generator
({[5-(3,4-dihydroxyphenyl)-4-hydroxypentanoyl]oxy}methoxy)sulphonate	Generator
({[5-(3,4-dihydroxyphenyl)-4-hydroxypentanoyl]oxy}methoxy)sulphonic acid	Generator

Chemical Formula

C₁₂H₁₆O₉S

Average Molecular Weight

336.315

Monoisotopic Molecular Weight

336.0515028

IUPAC Name

({[5-(3,4-dihydroxyphenyl)-4-hydroxypentanoyl]oxy}methoxy)sulfonic acid

Traditional Name

{[5-(3,4-dihydroxyphenyl)-4-hydroxypentanoyl]oxy}methoxysulfonic acid

CAS Registry Number

None

SMILES

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

InChI Identifier

InChI=1S/C12H16O9S/c13-9(5-8-1-3-10(14)11(15)6-8)2-4-12(16)20-7-21-22(17,18)19/h1,3,6,9,13-15H,2,4-5,7H2,(H,17,18,19)

InChI Key

YDBDCESYCNBVOY-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as catechols. Catechols are compounds containing a 1,2-benzenediol moiety.

Kingdom

Super Class

Class

Sub Class

Direct Parent

Alternative Parents

Substituents

Catechol
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Fatty acid ester
Monocyclic benzene moiety
Fatty acyl
Sulfuric acid ester
Alkyl sulfate
Sulfate-ester
Sulfuric acid monoester
Organic sulfuric acid or derivatives
Carboxylic acid ester
Secondary alcohol
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Hydrocarbon derivative
Organic oxide
Alcohol
Carbonyl group
Organic oxygen compound
Organooxygen compound
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Urine (PMID: 22827565)

Source

Endogenous

Endogenous (HMDB: HMDB0059977)

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	1.38 g/L	ALOGPS
logP	-0.56	ALOGPS
logP	-1.2	ChemAxon
logS	-2.4	ALOGPS
pKa (Strongest Acidic)	-1.9	ChemAxon
pKa (Strongest Basic)	-2.7	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	150.59 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	72.66 m³·mol⁻¹	ChemAxon
Polarizability	31.54 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

HMDB0059977

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

124202066

PDB ID

Not Available

ChEBI ID

88681

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 4-Hydroxy-5-(dihydroxyphenyl)-valeric acid-O-methyl-O-sulphate (CFc000040445)

MOL for CFc000040445 (4-Hydroxy-5-(dihydroxyphenyl)-valeric acid-O-methyl-O-sulphate)

3D MOL for CFc000040445 (4-Hydroxy-5-(dihydroxyphenyl)-valeric acid-O-methyl-O-sulphate)

3D SDF for CFc000040445 (4-Hydroxy-5-(dihydroxyphenyl)-valeric acid-O-methyl-O-sulphate)

3D-SDF for CFc000040445 (4-Hydroxy-5-(dihydroxyphenyl)-valeric acid-O-methyl-O-sulphate)

PDB for CFc000040445 (4-Hydroxy-5-(dihydroxyphenyl)-valeric acid-O-methyl-O-sulphate)

3D PDB for CFc000040445 (4-Hydroxy-5-(dihydroxyphenyl)-valeric acid-O-methyl-O-sulphate)

SMILES for CFc000040445 (4-Hydroxy-5-(dihydroxyphenyl)-valeric acid-O-methyl-O-sulphate)

INCHI for CFc000040445 (4-Hydroxy-5-(dihydroxyphenyl)-valeric acid-O-methyl-O-sulphate)

Structure for CFc000040445 (4-Hydroxy-5-(dihydroxyphenyl)-valeric acid-O-methyl-O-sulphate)

3D Structure for CFc000040445 (4-Hydroxy-5-(dihydroxyphenyl)-valeric acid-O-methyl-O-sulphate)