Hmdb loader
Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2024-10-15 15:38:11 UTC
Update Date2024-10-15 16:41:21 UTC
HMDB IDHMDB0341571
Secondary Accession NumbersNone
Metabolite Identification
Common NameIsomaltotriose
Description
Structure
Thumb
Synonyms
ValueSource
alpha-D-Gluco-hexopyranosyl-(1->6)-alpha-D-gluco-hexopyranosyl-(1->6)-D-gluco-hexopyranoseChEBI
IsomaltosaccharideChEBI
O-alpha-D-Glucopyranosyl-(1.6)-O-alpha-D-glucopyranosyl-(1.6)-D-glucoseChEBI
WURCS=2.0/2,3,2/[a2122h-1x_1-5][a2122h-1a_1-5]/1-2-2/a6-b1_b6-C1ChEBI
a-D-Gluco-hexopyranosyl-(1->6)-a-D-gluco-hexopyranosyl-(1->6)-D-gluco-hexopyranoseGenerator
Α-D-gluco-hexopyranosyl-(1->6)-α-D-gluco-hexopyranosyl-(1->6)-D-gluco-hexopyranoseGenerator
O-a-D-Glucopyranosyl-(1.6)-O-a-D-glucopyranosyl-(1.6)-D-glucoseGenerator
O-Α-D-glucopyranosyl-(1.6)-O-α-D-glucopyranosyl-(1.6)-D-glucoseGenerator
Chemical FormulaC18H32O16
Average Molecular Weight504.438
Monoisotopic Molecular Weight504.16903495
IUPAC Name(3R,4S,5S,6R)-6-({[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}methyl)oxane-2,3,4,5-tetrol
Traditional Name(3R,4S,5S,6R)-6-({[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}methyl)oxane-2,3,4,5-tetrol
CAS Registry NumberNot Available
SMILES
OC[C@H]1O[C@H](OC[C@H]2O[C@H](OC[C@H]3OC(O)[C@H](O)[C@@H](O)[C@@H]3O)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O
InChI Identifier
InChI=1S/C18H32O16/c19-1-4-7(20)11(24)14(27)17(33-4)31-3-6-9(22)12(25)15(28)18(34-6)30-2-5-8(21)10(23)13(26)16(29)32-5/h4-29H,1-3H2/t4-,5-,6-,7-,8-,9-,10+,11+,12+,13-,14-,15-,16?,17+,18+/m1/s1
InChI KeyFBJQEBRMDXPWNX-FYHZSNTMSA-N
Chemical Taxonomy
Description 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.
KingdomOrganic compounds
Super ClassOrganic oxygen compounds
ClassOrganooxygen compounds
Sub ClassCarbohydrates and carbohydrate conjugates
Direct ParentOligosaccharides
Alternative Parents
Substituents
  • Oligosaccharide
  • O-glycosyl compound
  • Glycosyl compound
  • Oxane
  • Secondary alcohol
  • Hemiacetal
  • Oxacycle
  • Organoheterocyclic compound
  • Polyol
  • Acetal
  • Hydrocarbon derivative
  • Primary alcohol
  • Alcohol
  • Aliphatic heteromonocyclic compound
Molecular FrameworkAliphatic heteromonocyclic compounds
External DescriptorsNot Available
Ontology
Not AvailableNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
logP-6.5ChemAxon
pKa (Strongest Acidic)11.22ChemAxon
pKa (Strongest Basic)-3.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count16ChemAxon
Hydrogen Donor Count11ChemAxon
Polar Surface Area268.68 ŲChemAxon
Rotatable Bond Count7ChemAxon
Refractivity100.75 m³·mol⁻¹ChemAxon
Polarizability46.02 ųChemAxon
Number of Rings3ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
Predicted Chromatographic Properties

Predicted Kovats Retention Indices

Not Available
Spectra
Biological Properties
Cellular LocationsNot Available
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB001188
KNApSAcK IDNot Available
Chemspider ID388737
KEGG Compound IDC02160
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound439668
PDB IDNot Available
ChEBI ID27649
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1680081
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available