ChemFOnt: Showing chemical card for 4-Hydroxy-5-(3',4',5'-trihydroxyphenyl)-valeric acid-O-methyl-O-glucuronide (CFc000040438)

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

CFc000040438

Molecule Identification

Common Name

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

Definition

692

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
4-Hydroxy-5-(3',4',5'-trihydroxyphenyl)-valerate-O-methyl-O-glucuronide	Generator
(2S,3S,4S,5R,6S)-3,4,5-Trihydroxy-6-({[4-hydroxy-5-(3,4,5-trihydroxyphenyl)pentanoyl]oxy}methoxy)oxane-2-carboxylate	Generator

Chemical Formula

C₁₈H₂₄O₁₃

Average Molecular Weight

448.3754

Monoisotopic Molecular Weight

448.121690854

IUPAC Name

(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-({[4-hydroxy-5-(3,4,5-trihydroxyphenyl)pentanoyl]oxy}methoxy)oxane-2-carboxylic acid

Traditional Name

(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-({[4-hydroxy-5-(3,4,5-trihydroxyphenyl)pentanoyl]oxy}methoxy)oxane-2-carboxylic acid

CAS Registry Number

None

SMILES

OC(CCC(=O)OCO[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C(O)=O)CC1=CC(O)=C(O)C(O)=C1

InChI Identifier

InChI=1S/C18H24O13/c19-8(3-7-4-9(20)12(23)10(21)5-7)1-2-11(22)29-6-30-18-15(26)13(24)14(25)16(31-18)17(27)28/h4-5,8,13-16,18-21,23-26H,1-3,6H2,(H,27,28)/t8?,13-,14-,15+,16-,18+/m0/s1

InChI Key

GDEQVTXLETYPCM-GELMFUDPSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as methoxyphenols. Methoxyphenols are compounds containing a methoxy group attached to the benzene ring of a phenol moiety.

Kingdom

Super Class

Class

Sub Class

Direct Parent

Alternative Parents

Substituents

M-dimethoxybenzene
Dimethoxybenzene
Methoxyphenol
Phenoxy compound
Anisole
Methoxybenzene
Phenol ether
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Alkyl aryl ether
Monocyclic benzene moiety
Ether
Organooxygen compound
Hydrocarbon derivative
Organic oxygen compound
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

a small molecule (CPD-9499 )

Functional Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (HMDB: HMDB0059970)

Organ

Liver (HMDB: HMDB0059970)
Kidney (HMDB: HMDB0059970)

Excreta

Biofluid or Excreta

Urine (PMID: 22827565)

Source

Endogenous

Endogenous (HMDB: HMDB0059970)

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	4.2 g/L	ALOGPS
logP	-0.48	ALOGPS
logP	-1.2	ChemAxon
logS	-2	ALOGPS
pKa (Strongest Acidic)	3.15	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	12	ChemAxon
Hydrogen Donor Count	8	ChemAxon
Polar Surface Area	223.67 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	96.93 m³·mol⁻¹	ChemAxon
Polarizability	42.71 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

HMDB0059970

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

124202073

PDB ID

Not Available

ChEBI ID

88691

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 4-Hydroxy-5-(3',4',5'-trihydroxyphenyl)-valeric acid-O-methyl-O-glucuronide (CFc000040438)

MOL for CFc000040438 (4-Hydroxy-5-(3',4',5'-trihydroxyphenyl)-valeric acid-O-methyl-O-glucuronide)

3D MOL for CFc000040438 (4-Hydroxy-5-(3',4',5'-trihydroxyphenyl)-valeric acid-O-methyl-O-glucuronide)

3D SDF for CFc000040438 (4-Hydroxy-5-(3',4',5'-trihydroxyphenyl)-valeric acid-O-methyl-O-glucuronide)

3D-SDF for CFc000040438 (4-Hydroxy-5-(3',4',5'-trihydroxyphenyl)-valeric acid-O-methyl-O-glucuronide)

PDB for CFc000040438 (4-Hydroxy-5-(3',4',5'-trihydroxyphenyl)-valeric acid-O-methyl-O-glucuronide)

3D PDB for CFc000040438 (4-Hydroxy-5-(3',4',5'-trihydroxyphenyl)-valeric acid-O-methyl-O-glucuronide)

SMILES for CFc000040438 (4-Hydroxy-5-(3',4',5'-trihydroxyphenyl)-valeric acid-O-methyl-O-glucuronide)

INCHI for CFc000040438 (4-Hydroxy-5-(3',4',5'-trihydroxyphenyl)-valeric acid-O-methyl-O-glucuronide)

Structure for CFc000040438 (4-Hydroxy-5-(3',4',5'-trihydroxyphenyl)-valeric acid-O-methyl-O-glucuronide)

3D Structure for CFc000040438 (4-Hydroxy-5-(3',4',5'-trihydroxyphenyl)-valeric acid-O-methyl-O-glucuronide)