Tetragalacturonic acid hydroxymethylester

This drug entry is a stub and has not been fully annotated. It is scheduled to be annotated soon.

Identification

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Name
Tetragalacturonic acid hydroxymethylester
Accession Number
DB13621
Type
Small Molecule
Groups
Experimental
Description
Not Available
Structure
Thumb
Synonyms
Not Available
Categories
UNII
94C20R1E96
CAS number
53008-15-4
Weight
Average: 842.615
Monoisotopic: 842.181175332
Chemical Formula
C28H42O29
InChI Key
PGQMFCVZFGJVNB-LRVJTQDXSA-N
InChI
InChI=1S/C28H42O29/c29-1-47-22(43)17-6(34)5(33)11(39)26(55-17)53-15-8(36)13(41)28(57-19(15)24(45)49-3-31)54-16-9(37)12(40)27(56-20(16)25(46)50-4-32)52-14-7(35)10(38)21(42)51-18(14)23(44)48-2-30/h5-21,26-42H,1-4H2/t5-,6+,7+,8+,9+,10+,11+,12+,13+,14+,15+,16+,17-,18-,19-,20-,21-,26-,27-,28-/m0/s1
IUPAC Name
hydroxymethyl (2S,3R,4S,5R,6S)-6-{[(2S,3R,4R,5R,6S)-6-{[(2S,3R,4R,5R,6S)-4,5-dihydroxy-2-[(hydroxymethoxy)carbonyl]-6-{[(2S,3R,4R,5R,6S)-4,5,6-trihydroxy-2-[(hydroxymethoxy)carbonyl]oxan-3-yl]oxy}oxan-3-yl]oxy}-4,5-dihydroxy-2-[(hydroxymethoxy)carbonyl]oxan-3-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylate
SMILES
OCOC(=O)[C@H]1O[C@H](O[C@@H]2[C@H](O)[C@@H](O)[C@@H](O[C@@H]3[C@H](O)[C@@H](O)[C@@H](O[C@@H]4[C@H](O)[C@@H](O)[C@@H](O)O[C@@H]4C(=O)OCO)O[C@@H]3C(=O)OCO)O[C@@H]2C(=O)OCO)[C@H](O)[C@@H](O)[C@H]1O

Pharmacology

Indication
Not Available
Pharmacodynamics
Not Available
Mechanism of action
Not Available
Absorption
Not Available
Volume of distribution
Not Available
Protein binding
Not Available
Metabolism
Not Available
Route of elimination
Not Available
Half life
Not Available
Clearance
Not Available
Toxicity
Not Available
Affected organisms
Not Available
Pathways
Not Available
Pharmacogenomic Effects/ADRs
Not Available

Interactions

Drug Interactions
This information should not be interpreted without the help of a healthcare provider. If you believe you are experiencing an interaction, contact a healthcare provider immediately. The absence of an interaction does not necessarily mean no interactions exist.
Not Available
Food Interactions
Not Available

References

General References
Not Available
External Links
ChemSpider
32698706
Wikipedia
Tetragalacturonic_acid_hydroxymethylester
ATC Codes
B02BC03 — Tetragalacturonic acid hydroxymethylester

Clinical Trials

Clinical Trials
Not Available

Pharmacoeconomics

Manufacturers
Not Available
Packagers
Not Available
Dosage forms
Not Available
Prices
Not Available
Patents
Not Available

Properties

State
Not Available
Experimental Properties
Not Available
Predicted Properties
PropertyValueSource
Water Solubility122.0 mg/mLALOGPS
logP-1.3ALOGPS
logP-8.7ChemAxon
logS-0.84ALOGPS
pKa (Strongest Acidic)11.18ChemAxon
pKa (Strongest Basic)-3.7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count25ChemAxon
Hydrogen Donor Count14ChemAxon
Polar Surface Area453.03 Å2ChemAxon
Rotatable Bond Count18ChemAxon
Refractivity156.12 m3·mol-1ChemAxon
Polarizability72.57 Å3ChemAxon
Number of Rings4ChemAxon
Bioavailability0ChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
Predicted ADMET features
Not Available

Spectra

Mass Spec (NIST)
Not Available
Spectra
SpectrumSpectrum TypeSplash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSNot Available

Taxonomy

Description
This compound belongs to the class of organic compounds known as oligosaccharides. These are carbohydrates made up of 3 to 10 monosaccharide units linked to each other through glycosidic bonds.
Kingdom
Organic compounds
Super Class
Organic oxygen compounds
Class
Organooxygen compounds
Sub Class
Carbohydrates and carbohydrate conjugates
Direct Parent
Oligosaccharides
Alternative Parents
O-glucuronides / Tetracarboxylic acids and derivatives / O-glycosyl compounds / Beta hydroxy acids and derivatives / Pyrans / Oxanes / Secondary alcohols / Hemiacetals / Carboxylic acid esters / Polyols
show 5 more
Substituents
Oligosaccharide / 1-o-glucuronide / O-glucuronide / Glucuronic acid or derivatives / Tetracarboxylic acid or derivatives / Glycosyl compound / O-glycosyl compound / Beta-hydroxy acid / Hydroxy acid / Pyran
show 14 more
Molecular Framework
Aliphatic heteromonocyclic compounds
External Descriptors
Not Available

Drug created on June 23, 2017 14:45 / Updated on December 02, 2019 10:02