Record Information
Version1.0
Creation date2010-04-08 22:14:18 UTC
Update date2015-07-21 06:35:15 UTC
Primary IDFDB019366
Secondary Accession NumbersNot Available
Chemical Information
FooDB NameTrehalulose
DescriptionTrehalulose 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. Based on a literature review a significant number of articles have been published on Trehalulose.
CAS Number51411-23-5
Structure
Thumb
Synonyms
Predicted Properties
PropertyValueSource
Water Solubility696 g/LALOGPS
logP-3.2ALOGPS
logP-4.5ChemAxon
logS0.31ALOGPS
pKa (Strongest Acidic)10.26ChemAxon
pKa (Strongest Basic)-3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count11ChemAxon
Hydrogen Donor Count8ChemAxon
Polar Surface Area189.53 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity68.77 m³·mol⁻¹ChemAxon
Polarizability31.81 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC12H22O11
IUPAC name2-(hydroxymethyl)-6-{[2,3,4-trihydroxy-5-(hydroxymethyl)oxolan-2-yl]methoxy}oxane-3,4,5-triol
InChI IdentifierInChI=1S/C12H22O11/c13-1-4-6(15)8(17)9(18)11(22-4)21-3-12(20)10(19)7(16)5(2-14)23-12/h4-11,13-20H,1-3H2
InChI KeyNMXLJRHBJVMYPD-UHFFFAOYSA-N
Isomeric SMILESOCC1OC(O)(COC2OC(CO)C(O)C(O)C2O)C(O)C1O
Average Molecular Weight342.2965
Monoisotopic Molecular Weight342.116211546
Classification
Description 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.
KingdomOrganic compounds
Super ClassOrganic oxygen compounds
ClassOrganooxygen compounds
Sub ClassCarbohydrates and carbohydrate conjugates
Direct ParentO-glycosyl compounds
Alternative Parents
Substituents
  • O-glycosyl compound
  • Disaccharide
  • C-glycosyl compound
  • Oxane
  • Tetrahydrofuran
  • Secondary alcohol
  • Hemiacetal
  • Oxacycle
  • Organoheterocyclic compound
  • Polyol
  • Acetal
  • Hydrocarbon derivative
  • Primary alcohol
  • Alcohol
  • Aliphatic heteromonocyclic compound
Molecular FrameworkAliphatic heteromonocyclic compounds
External DescriptorsNot Available
Ontology
Disposition

Source:

Role

Biological role:

Physico-Chemical Properties
Physico-Chemical Properties - Experimental
Spectra
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
Predicted GC-MSTrehalulose, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-0773-9565000000-063942a565a3286005b8Spectrum
Predicted GC-MSTrehalulose, 4 TMS, Predicted GC-MS Spectrum - 70eV, Positivesplash10-014i-3391128000-d25f10f24964c7c21062Spectrum
Predicted GC-MSTrehalulose, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSTrehalulose, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-01r6-1709000000-e49011c8be27a64a3bc42016-06-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-03e9-1902000000-efe19d03a6aa5a222abf2016-06-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-01tc-7920000000-0fc8f8d03b570ac93e2a2016-06-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-01xx-4915000000-ee7803d4a81805f8d0182016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-03fr-2901000000-88a21f5e5025c90f0e5c2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-006x-9600000000-6a9558df831014c730c02016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-054o-0309000000-1fed507f75dba59338842021-09-21View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-001i-2911000000-3d07730535ce8ab623342021-09-21View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-052o-9120000000-82aff15e1baee94c092e2021-09-21View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-006x-1298000000-3f6ecca44ddc8d08a37b2021-09-25View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0abc-5292000000-c16ea88e22a74e47a61d2021-09-25View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0596-9350000000-a010f7b51cbeb2ae51a42021-09-25View Spectrum
NMRNot Available
ChemSpider IDNot Available
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID162104
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB39727
CRC / DFC (Dictionary of Food Compounds) IDLXB72-V:LXB72-V
EAFUS IDNot Available
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet IDNot Available
GoodScent IDNot Available
SuperScent IDNot Available
Wikipedia IDNot Available
Phenol-Explorer Metabolite IDNot Available
Duplicate IDSNot Available
Old DFC IDSNot Available
Associated Foods
FoodContent Range AverageReference
Processing...
Biological Effects and Interactions
Health Effects / BioactivitiesNot Available
EnzymesNot Available
PathwaysNot Available
MetabolismNot Available
BiosynthesisNot Available
Organoleptic Properties
FlavoursNot Available
Files
MSDSNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference