NAV

Tetragalacturonic acid hydroxymethylester

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

Identification

Generic Name
Tetragalacturonic acid hydroxymethylester
DrugBank Accession Number
DB13621
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
Similar Structures
Weight
Average: 842.615
Monoisotopic: 842.181175332
Chemical Formula
C28H42O29
Synonyms
Not Available
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Pharmacology

Indication

Not Available

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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

Adverse Effects
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Toxicity

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

Categories

ATC Codes
B02BC03 — Tetragalacturonic acid hydroxymethylester
Drug Categories
Chemical TaxonomyProvided by Classyfire
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
1-o-glucuronide / Acetal / Alcohol / Aliphatic heteromonocyclic compound / Beta-hydroxy acid / Carbonyl group / Carboxylic acid derivative / Carboxylic acid ester / Glucuronic acid or derivatives / Glycosyl compound
show 14 more
Molecular Framework
Aliphatic heteromonocyclic compounds
External Descriptors
Not Available
Affected organisms
Not Available

Chemical Identifiers

UNII
94C20R1E96
CAS number
53008-15-4
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

References

General References
Not Available
ChemSpider
32698706
Wikipedia
Tetragalacturonic_acid_hydroxymethylester

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount

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/MSsplash10-02bg-0000103390-3c7dea845b6660f69c42
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-0002-0000000910-270143ca3f3ddc049c04
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-0002-0000000920-e56296e3424e6a1bd33c
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0012-0014221930-f622d9e8c45191a62316
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0fdo-3193008380-2a3dae0f1b2ce7256e8d
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0006-1632519550-2ad611b40e66177812cb
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-248.67134
predicted
DeepCCS 1.0 (2019)
[M+H]+250.39507
predicted
DeepCCS 1.0 (2019)
[M+Na]+256.55527
predicted
DeepCCS 1.0 (2019)

Drug created at June 23, 2017 20:45 / Updated at June 12, 2020 16:53