Trehalose

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
Trehalose
Accession Number
DB12310
Type
Small Molecule
Groups
Investigational
Description

Cabaletta has been used in trials studying the treatment of Oculopharyngeal Muscular Dystrophy.

Structure
Thumb
Synonyms
  • Cabaletta
Categories
UNII
B8WCK70T7I
CAS number
99-20-7
Weight
Average: 342.2965
Monoisotopic: 342.116211546
Chemical Formula
C12H22O11
InChI Key
HDTRYLNUVZCQOY-LIZSDCNHSA-N
InChI
InChI=1S/C12H22O11/c13-1-3-5(15)7(17)9(19)11(21-3)23-12-10(20)8(18)6(16)4(2-14)22-12/h3-20H,1-2H2/t3-,4-,5-,6-,7+,8+,9-,10-,11-,12-/m1/s1
IUPAC Name
(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxane-3,4,5-triol
SMILES
OC[C@H]1O[C@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[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
Not Available
Food Interactions
Not Available

References

General References
Not Available
External Links
Human Metabolome Database
HMDB0000975
KEGG Compound
C01083
PubChem Compound
7427
PubChem Substance
347828575
ChemSpider
7149
ChEBI
16551
ChEMBL
CHEMBL1236395
HET
TRE
Wikipedia
Trehalose
PDB Entries
1eu8 / 1f0p / 1j1m / 1ni6 / 1tex / 1v6a / 2b1q / 2bhy / 2bxy / 2bxz
show 51 more

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount
1CompletedNot AvailableHealthy Volunteer Subjects1
2CompletedTreatmentOculopharyngeal Muscular Dystrophy1
2RecruitingTreatmentAcute Coronary Syndromes (ACS)1
3RecruitingTreatmentBipolar Disorder (BD) / Depression, Bipolar1

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 Solubility592.0 mg/mLALOGPS
logP-3ALOGPS
logP-4.7ChemAxon
logS0.24ALOGPS
pKa (Strongest Acidic)11.91ChemAxon
pKa (Strongest Basic)-3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count11ChemAxon
Hydrogen Donor Count8ChemAxon
Polar Surface Area189.53 Å2ChemAxon
Rotatable Bond Count4ChemAxon
Refractivity68.34 m3·mol-1ChemAxon
Polarizability31.2 Å3ChemAxon
Number of Rings2ChemAxon
Bioavailability0ChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted ADMET features
Not Available

Spectra

Mass Spec (NIST)
Not Available
Spectra
SpectrumSpectrum TypeSplash Key
GC-MS Spectrum - GC-EI-TOF (Pegasus III TOF-MS system, Leco; GC 6890, Agilent Technologies) (8 TMS)GC-MSsplash10-0j4m-0932000000-8d7c80edd7f55e92ea29
GC-MS Spectrum - GC-EI-TOF (Pegasus III TOF-MS system, Leco; GC 6890, Agilent Technologies) (8 TMS)GC-MSsplash10-00di-9511000000-b710c7c4bd86fd5f1af0
GC-MS Spectrum - GC-EI-TOF (Pegasus III TOF-MS system, Leco; GC 6890, Agilent Technologies) (8 TMS)GC-MSsplash10-00di-9511000000-2e5f22e6ba282283a569
GC-MS Spectrum - GC-EI-TOF (Pegasus III TOF-MS system, Leco; GC 6890, Agilent Technologies) (8 TMS)GC-MSsplash10-00di-9832000000-b3259de2e25ea7293565
GC-MS Spectrum - GC-EI-TOF (Pegasus III TOF-MS system, Leco; GC 6890, Agilent Technologies) (8 TMS)GC-MSsplash10-0wos-0921000000-68fb82f427417ec703a0
GC-MS Spectrum - GC-EI-TOF (Pegasus III TOF-MS system, Leco; GC 6890, Agilent Technologies) (8 TMS)GC-MSsplash10-0j4m-0943000000-07c11d483e4278dc639a
GC-MS Spectrum - GC-EI-TOF (Pegasus III TOF-MS system, Leco; GC 6890, Agilent Technologies) (8 TMS)GC-MSsplash10-0wmm-0953000000-b74403fa3ce6ce0339eb
GC-MS Spectrum - GC-EI-TOF (Pegasus III TOF-MS system, Leco; GC 6890, Agilent Technologies)GC-MSsplash10-0i04-0932000000-8de0421184ae3291ea53
GC-MS Spectrum - GC-EI-TOF (Pegasus III TOF-MS system, Leco; GC 6890, Agilent Technologies) (8 TMS)GC-MSsplash10-00di-8932000000-c327fe31b8d3e86dd97d
GC-MS Spectrum - GC-MS (8 TMS)GC-MSsplash10-0j4l-0954000000-33e230d28780be607983
Predicted GC-MS Spectrum - GC-MSPredicted GC-MSNot Available
GC-MS Spectrum - GC-EI-TOFGC-MSsplash10-0j4m-0932000000-8d7c80edd7f55e92ea29
GC-MS Spectrum - GC-EI-TOFGC-MSsplash10-00di-9511000000-b710c7c4bd86fd5f1af0
GC-MS Spectrum - GC-EI-TOFGC-MSsplash10-00di-9511000000-2e5f22e6ba282283a569
GC-MS Spectrum - GC-EI-TOFGC-MSsplash10-00di-9832000000-b3259de2e25ea7293565
GC-MS Spectrum - GC-EI-TOFGC-MSsplash10-0wos-0921000000-68fb82f427417ec703a0
GC-MS Spectrum - GC-EI-TOFGC-MSsplash10-0j4m-0943000000-07c11d483e4278dc639a
GC-MS Spectrum - GC-EI-TOFGC-MSsplash10-0wmm-0953000000-b74403fa3ce6ce0339eb
GC-MS Spectrum - GC-EI-TOFGC-MSsplash10-0i04-0932000000-8de0421184ae3291ea53
GC-MS Spectrum - GC-EI-TOFGC-MSsplash10-00di-8932000000-c327fe31b8d3e86dd97d
GC-MS Spectrum - GC-MSGC-MSsplash10-0j4l-0954000000-33e230d28780be607983
GC-MS Spectrum - GC-EI-TOFGC-MSsplash10-0i2d-0921000000-9e633378baf1645df2a1
MS/MS Spectrum - Quattro_QQQ 10V, PositiveLC-MS/MSsplash10-03di-1901000000-865e9e390fac7d13c2f8
MS/MS Spectrum - Quattro_QQQ 25V, PositiveLC-MS/MSsplash10-000i-9500000000-7d4c9de285c2872d2320
MS/MS Spectrum - Quattro_QQQ 40V, PositiveLC-MS/MSsplash10-000i-9000000000-c71f25d08b875caff6b6
LC-MS/MS Spectrum - LC-ESI-QTOF (UPLC Q-Tof Premier, Waters) , PositiveLC-MS/MSsplash10-0006-0019000000-3b4e276ff5686c841bdd
LC-MS/MS Spectrum - LC-ESI-QTOF (UPLC Q-Tof Premier, Waters) , NegativeLC-MS/MSsplash10-0fdx-8905000000-fafde7828ce0d63fe618
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
LC-MS/MS Spectrum - LC-ESI-QTOF , negativeLC-MS/MSsplash10-0fdx-8905000000-f4b4b3ad528ea3bf43c2
MS/MS Spectrum - , negativeLC-MS/MSsplash10-004i-0900000000-d382926500274fb84a46
LC-MS/MS Spectrum - LC-ESI-ITFT , positiveLC-MS/MSsplash10-0udi-0090000000-10524d7a715f8a0ed265
LC-MS/MS Spectrum - LC-ESI-QTOF , positiveLC-MS/MSsplash10-0006-0019000000-3b4e276ff5686c841bdd
13C NMR Spectrum1D NMRNot Applicable
1H NMR Spectrum1D NMRNot Applicable
1H NMR Spectrum1D NMRNot Applicable
[1H,1H] 2D NMR Spectrum2D NMRNot Applicable
[1H,13C] 2D NMR Spectrum2D NMRNot Applicable

Taxonomy

Description
This compound belongs to the class of organic compounds known as o-glycosyl compounds. These are glycoside in which a sugar group is bonded through one carbon to another group via a O-glycosidic bond.
Kingdom
Organic compounds
Super Class
Organic oxygen compounds
Class
Organooxygen compounds
Sub Class
Carbohydrates and carbohydrate conjugates
Direct Parent
O-glycosyl compounds
Alternative Parents
Disaccharides / Oxanes / Secondary alcohols / Polyols / Oxacyclic compounds / Acetals / Primary alcohols / Hydrocarbon derivatives
Substituents
O-glycosyl compound / Disaccharide / Oxane / Secondary alcohol / Oxacycle / Organoheterocyclic compound / Polyol / Acetal / Hydrocarbon derivative / Primary alcohol
Molecular Framework
Aliphatic heteromonocyclic compounds
External Descriptors
trehalose (CHEBI:16551) / Disaccharides (C01083)

Drug created on October 20, 2016 15:54 / Updated on June 04, 2019 07:36