ChemFOnt: Showing chemical card for 3,4-Dihydroxyphenylvaleric acid 3 glucuronide (CFc000220698)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-14 01:39:59 UTC

Chemfont ID

CFc000220698

Molecule Identification

Common Name

3,4-Dihydroxyphenylvaleric acid 3 glucuronide

Definition

3,4-Dihydroxyphenylvaleric acid 3 glucuronide belongs to the class of organic compounds known as saccharolipids. Saccharolipids are compounds in which fatty acids are linked directly to a sugar backbone, forming structures that are compatible with membrane bilayers. In the saccharolipids, a sugar substitutes for the glycerol backbone that is present in glycerolipids and glycerophospholipids. The most familiar saccharolipids contain an acylated glucosamine. In contrast to others glycolipids, the fatty acid is not glycosidically linked to the sugar moiety. Based on a literature review very few articles have been published on 3,4-Dihydroxyphenylvaleric acid 3 glucuronide.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
3,4-Dihydroxyphenylvalerate 3 glucuronide	Generator
(2S,4S,6S)-6-[5-(4-Carboxybutyl)-2-hydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylate	HMDB

Chemical Formula

C₁₇H₂₂O₁₀

Average Molecular Weight

386.353

Monoisotopic Molecular Weight

386.121296908

IUPAC Name

(2S,4S,6S)-6-[5-(4-carboxybutyl)-2-hydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

Traditional Name

(2S,4S,6S)-6-[5-(4-carboxybutyl)-2-hydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

CAS Registry Number

None

SMILES

[H][C@@]1(OC2=C(O)C=CC(CCCCC(O)=O)=C2)O[C@]([H])(C(O)=O)C([H])(O)[C@]([H])(O)C1([H])O

InChI Identifier

InChI=1S/C17H22O10/c18-9-6-5-8(3-1-2-4-11(19)20)7-10(9)26-17-14(23)12(21)13(22)15(27-17)16(24)25/h5-7,12-15,17-18,21-23H,1-4H2,(H,19,20)(H,24,25)/t12-,13?,14?,15-,17+/m0/s1

InChI Key

PFXCVFMGZFVRNQ-IASGZQPQSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as saccharolipids. Saccharolipids are compounds in which fatty acids are linked directly to a sugar backbone, forming structures that are compatible with membrane bilayers. In the saccharolipids, a sugar substitutes for the glycerol backbone that is present in glycerolipids and glycerophospholipids. The most familiar saccharolipids contain an acylated glucosamine. In contrast to others glycolipids, the fatty acid is not glycosidically linked to the sugar moiety.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Saccharolipids

Sub Class

Not Available

Direct Parent

Saccharolipids

Alternative Parents

Substituents

Saccharolipid
Phenolic glycoside
O-glucuronide
1-o-glucuronide
Glucuronic acid or derivatives
Hexose monosaccharide
O-glycosyl compound
Glycosyl compound
Phenoxy compound
Medium-chain fatty acid
Phenol ether
1-hydroxy-2-unsubstituted benzenoid
Phenol
Hydroxy fatty acid
Heterocyclic fatty acid
Beta-hydroxy acid
Fatty acyl
Fatty acid
Benzenoid
Pyran
Oxane
Monosaccharide
Hydroxy acid
Dicarboxylic acid or derivatives
Monocyclic benzene moiety
Secondary alcohol
Oxacycle
Organoheterocyclic compound
Polyol
Carboxylic acid
Carboxylic acid derivative
Acetal
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Alcohol
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Exogenous (HMDB: HMDB0240445)

Food

Cocoa and cocoa product

Cocoa and cocoa products (HMDB: HMDB0240445)

Tea

Tea products (HMDB: HMDB0240445)

Nut

Nuts (HMDB: HMDB0240445)

Beverage

Alcoholic beverage

Red wine (HMDB: HMDB0240445)

Fruit

Berries (HMDB: HMDB0240445)

Pome

Apple (HMDB: HMDB0240445)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	3.94 g/L	ALOGPS
logP	0.56	ALOGPS
logP	0.39	ChemAxon
logS	-2	ALOGPS
pKa (Strongest Acidic)	3.11	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	173.98 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	87.14 m³·mol⁻¹	ChemAxon
Polarizability	37.21 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

HMDB0240445

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB093617

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

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 3,4-Dihydroxyphenylvaleric acid 3 glucuronide (CFc000220698)

MOL for CFc000220698 (3,4-Dihydroxyphenylvaleric acid 3 glucuronide)

3D MOL for CFc000220698 (3,4-Dihydroxyphenylvaleric acid 3 glucuronide)

3D SDF for CFc000220698 (3,4-Dihydroxyphenylvaleric acid 3 glucuronide)

3D-SDF for CFc000220698 (3,4-Dihydroxyphenylvaleric acid 3 glucuronide)

PDB for CFc000220698 (3,4-Dihydroxyphenylvaleric acid 3 glucuronide)

3D PDB for CFc000220698 (3,4-Dihydroxyphenylvaleric acid 3 glucuronide)

SMILES for CFc000220698 (3,4-Dihydroxyphenylvaleric acid 3 glucuronide)

INCHI for CFc000220698 (3,4-Dihydroxyphenylvaleric acid 3 glucuronide)

Structure for CFc000220698 (3,4-Dihydroxyphenylvaleric acid 3 glucuronide)

3D Structure for CFc000220698 (3,4-Dihydroxyphenylvaleric acid 3 glucuronide)