ChemFOnt: Showing chemical card for 4-Hydroxy-5-(3',4'-dihydroxyphenyl)-valeric acid-O-methyl-O-glucuronide (CFc000040440)

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

CFc000040440

Molecule Identification

Common Name

4-Hydroxy-5-(3',4'-dihydroxyphenyl)-valeric acid-O-methyl-O-glucuronide

Definition

684

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
4-Hydroxy-5-(3',4'-dihydroxyphenyl)-valerate-O-methyl-O-glucuronide	Generator
{[6-(dihydroxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxy}methyl 5-(3,4-dihydroxyphenyl)-4-hydroxypentanoic acid	Generator

Chemical Formula

C₁₈H₂₆O₁₂

Average Molecular Weight

434.3918

Monoisotopic Molecular Weight

434.142426296

IUPAC Name

{[6-(dihydroxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxy}methyl 5-(3,4-dihydroxyphenyl)-4-hydroxypentanoate

Traditional Name

{[6-(dihydroxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxy}methyl 5-(3,4-dihydroxyphenyl)-4-hydroxypentanoate

CAS Registry Number

None

SMILES

OC(CCC(=O)OCOC1OC(C(O)O)C(O)C(O)C1O)CC1=CC(O)=C(O)C=C1

InChI Identifier

InChI=1S/C18H26O12/c19-9(5-8-1-3-10(20)11(21)6-8)2-4-12(22)28-7-29-18-15(25)13(23)14(24)16(30-18)17(26)27/h1,3,6,9,13-21,23-27H,2,4-5,7H2

InChI Key

KRZPFELARLSRKT-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as o-glycosyl compounds. These are glycoside in which a sugar group is bonded through one carbon to another group via a O-glycosidic bond.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbohydrates and carbohydrate conjugates

Direct Parent

O-glycosyl compounds

Alternative Parents

Substituents

O-glycosyl compound
Catechol
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Fatty acid ester
Phenol
Monocyclic benzene moiety
Fatty acyl
Benzenoid
Monosaccharide
Oxane
Carboxylic acid ester
Secondary alcohol
Acetal
Carbonyl hydrate
Carboxylic acid derivative
Oxacycle
Organoheterocyclic compound
Polyol
Monocarboxylic acid or derivatives
Hydrocarbon derivative
Organic oxide
Carbonyl group
Alcohol
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Functional Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (HMDB: HMDB0059972)

Organ

Liver (HMDB: HMDB0059972)
Kidney (HMDB: HMDB0059972)

Excreta

Biofluid or Excreta

Urine (PMID: 22827565)

Source

Endogenous

Endogenous (HMDB: HMDB0059972)

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	6.82 g/L	ALOGPS
logP	-1.3	ALOGPS
logP	-1.6	ChemAxon
logS	-1.8	ALOGPS
pKa (Strongest Acidic)	9.43	ChemAxon
pKa (Strongest Basic)	-2.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	11	ChemAxon
Hydrogen Donor Count	8	ChemAxon
Polar Surface Area	206.6 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	96.11 m³·mol⁻¹	ChemAxon
Polarizability	42.63 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

HMDB0059972

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

124202071

PDB ID

Not Available

ChEBI ID

88689

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 4-Hydroxy-5-(3',4'-dihydroxyphenyl)-valeric acid-O-methyl-O-glucuronide (CFc000040440)

MOL for CFc000040440 (4-Hydroxy-5-(3',4'-dihydroxyphenyl)-valeric acid-O-methyl-O-glucuronide)

3D MOL for CFc000040440 (4-Hydroxy-5-(3',4'-dihydroxyphenyl)-valeric acid-O-methyl-O-glucuronide)

3D SDF for CFc000040440 (4-Hydroxy-5-(3',4'-dihydroxyphenyl)-valeric acid-O-methyl-O-glucuronide)

3D-SDF for CFc000040440 (4-Hydroxy-5-(3',4'-dihydroxyphenyl)-valeric acid-O-methyl-O-glucuronide)

PDB for CFc000040440 (4-Hydroxy-5-(3',4'-dihydroxyphenyl)-valeric acid-O-methyl-O-glucuronide)

3D PDB for CFc000040440 (4-Hydroxy-5-(3',4'-dihydroxyphenyl)-valeric acid-O-methyl-O-glucuronide)

SMILES for CFc000040440 (4-Hydroxy-5-(3',4'-dihydroxyphenyl)-valeric acid-O-methyl-O-glucuronide)

INCHI for CFc000040440 (4-Hydroxy-5-(3',4'-dihydroxyphenyl)-valeric acid-O-methyl-O-glucuronide)

Structure for CFc000040440 (4-Hydroxy-5-(3',4'-dihydroxyphenyl)-valeric acid-O-methyl-O-glucuronide)

3D Structure for CFc000040440 (4-Hydroxy-5-(3',4'-dihydroxyphenyl)-valeric acid-O-methyl-O-glucuronide)