ChemFOnt: Showing chemical card for 5-(3'-Hydroxyphenyl)-gamma-valerolactone-3'-O-glucuronide (CFc000040459)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 19:41:58 UTC

Chemfont ID

CFc000040459

Molecule Identification

Common Name

5-(3'-Hydroxyphenyl)-gamma-valerolactone-3'-O-glucuronide

Definition

652

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
5-(3'-Hydroxyphenyl)-g-valerolactone-3'-O-glucuronide	Generator
5-(3'-Hydroxyphenyl)-γ-valerolactone-3'-O-glucuronide	Generator
(2S,3S,4S,5R,6S)-3,4,5-Trimethyl-6-{3-[(5-oxooxolan-2-yl)methyl]phenoxy}oxane-2-carboxylate	Generator

Chemical Formula

C₂₀H₂₆O₆

Average Molecular Weight

362.4168

Monoisotopic Molecular Weight

362.172938564

IUPAC Name

(2S,3S,4S,5R,6S)-3,4,5-trimethyl-6-{3-[(5-oxooxolan-2-yl)methyl]phenoxy}oxane-2-carboxylic acid

Traditional Name

(2S,3S,4S,5R,6S)-3,4,5-trimethyl-6-{3-[(5-oxooxolan-2-yl)methyl]phenoxy}oxane-2-carboxylic acid

CAS Registry Number

None

SMILES

C[C@@H]1[C@@H](C)[C@H](OC2=CC=CC(CC3CCC(=O)O3)=C2)O[C@@H]([C@H]1C)C(O)=O

InChI Identifier

InChI=1S/C20H26O6/c1-11-12(2)18(19(22)23)26-20(13(11)3)25-15-6-4-5-14(9-15)10-16-7-8-17(21)24-16/h4-6,9,11-13,16,18,20H,7-8,10H2,1-3H3,(H,22,23)/t11-,12-,13+,16?,18-,20+/m0/s1

InChI Key

GZLRAFFGSYXMES-UAISQINXSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as phenol ethers. These are aromatic compounds containing an ether group substituted with a benzene ring.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Phenol ethers

Sub Class

Not Available

Direct Parent

Phenol ethers

Alternative Parents

Substituents

Phenoxy compound
Phenol ether
Monocyclic benzene moiety
Dicarboxylic acid or derivatives
Gamma butyrolactone
Pyran
Oxane
Tetrahydrofuran
Carboxylic acid ester
Lactone
Acetal
Carboxylic acid derivative
Carboxylic acid
Oxacycle
Organoheterocyclic compound
Organic oxide
Organic oxygen compound
Hydrocarbon derivative
Carbonyl group
Organooxygen compound
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: HMDB0059991)

Organ

Liver (HMDB: HMDB0059991)
Kidney (HMDB: HMDB0059991)

Excreta

Biofluid or Excreta

Urine (PMID: 22827565)

Cellular substructure

Membrane (HMDB: HMDB0059991)

Source

Endogenous

Endogenous (HMDB: HMDB0059991)

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	0.046 g/L	ALOGPS
logP	3.21	ALOGPS
logP	3.79	ChemAxon
logS	-3.9	ALOGPS
pKa (Strongest Acidic)	3.87	ChemAxon
pKa (Strongest Basic)	-4.3	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	82.06 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	93.11 m³·mol⁻¹	ChemAxon
Polarizability	38.69 Å³	ChemAxon
Number of Rings	3	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

HMDB0059991

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

124202062

PDB ID

Not Available

ChEBI ID

88746

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 5-(3'-Hydroxyphenyl)-gamma-valerolactone-3'-O-glucuronide (CFc000040459)

MOL for CFc000040459 (5-(3'-Hydroxyphenyl)-gamma-valerolactone-3'-O-glucuronide)

3D MOL for CFc000040459 (5-(3'-Hydroxyphenyl)-gamma-valerolactone-3'-O-glucuronide)

3D SDF for CFc000040459 (5-(3'-Hydroxyphenyl)-gamma-valerolactone-3'-O-glucuronide)

3D-SDF for CFc000040459 (5-(3'-Hydroxyphenyl)-gamma-valerolactone-3'-O-glucuronide)

PDB for CFc000040459 (5-(3'-Hydroxyphenyl)-gamma-valerolactone-3'-O-glucuronide)

3D PDB for CFc000040459 (5-(3'-Hydroxyphenyl)-gamma-valerolactone-3'-O-glucuronide)

SMILES for CFc000040459 (5-(3'-Hydroxyphenyl)-gamma-valerolactone-3'-O-glucuronide)

INCHI for CFc000040459 (5-(3'-Hydroxyphenyl)-gamma-valerolactone-3'-O-glucuronide)

Structure for CFc000040459 (5-(3'-Hydroxyphenyl)-gamma-valerolactone-3'-O-glucuronide)

3D Structure for CFc000040459 (5-(3'-Hydroxyphenyl)-gamma-valerolactone-3'-O-glucuronide)