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Showing Compound Maltotriose (FDB001196)

Record Information
Version1.0
Creation date2010-04-08 22:04:52 UTC
Update date2019-11-26 02:56:05 UTC
Primary IDFDB001196
Secondary Accession NumbersNot Available
Chemical Information
FooDB NameMaltotriose
DescriptionMaltotriose 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. Maltotriose is an extremely weak basic (essentially neutral) compound (based on its pKa). Maltotriose has been detected, but not quantified in, several different foods, such as jerusalem artichokes, chestnuts, bilberries, chicories, and fennels. This could make maltotriose a potential biomarker for the consumption of these foods.
CAS Number1109-28-0
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
SynonymSource
alpha-D-GLCP-(1->4)-alpha-D-GLCP-(1->4)-D-GLCChEBI
AmylotrioseChEBI
D-MaltotrioseChEBI
a-D-GLCP-(1->4)-a-D-GLCP-(1->4)-D-GLCGenerator
Α-D-GLCP-(1->4)-α-D-GLCP-(1->4)-D-GLCGenerator
4-O-(4-O-hexopyranosylhexopyranosyl)hexosebiospider
a-D-Glucopyranosyl-(1->4)-a-D-glucopyranosyl-(1->4)-D-glucose, 9CIdb_source
a-Maltotriosemanual
Cellotriosebiospider
D-(+)-maltotriosebiospider
Delta-(+)-maltotriosebiospider
O-alpha-D-Glucopyranosyl-(1beta94)-O-alpha-D-glucopyranosyl-(1beta94)-O-alpha-D-glucoseHMDB
O-alpha-delta-Glucopyranosyl-(1beta94)-O-alpha-delta-glucopyranosyl-(1beta94)-O-alpha-delta-glucoseHMDB
Triomaltosemanual
Predicted Properties
PropertyValueSource
Water Solubility297 g/LALOGPS
logP-2.9ALOGPS
logP-7.1ChemAxon
logS-0.23ALOGPS
pKa (Strongest Acidic)11.79ChemAxon
pKa (Strongest Basic)-3.5ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count16ChemAxon
Hydrogen Donor Count11ChemAxon
Polar Surface Area276.52 ŲChemAxon
Rotatable Bond Count11ChemAxon
Refractivity102.17 m³·mol⁻¹ChemAxon
Polarizability46.12 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC18H32O16
IUPAC name(2R,3R,4R,5R)-4-{[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-2,3,5,6-tetrahydroxyhexanal
InChI IdentifierInChI=1S/C18H32O16/c19-1-5(23)9(25)15(6(24)2-20)33-18-14(30)12(28)16(8(4-22)32-18)34-17-13(29)11(27)10(26)7(3-21)31-17/h1,5-18,20-30H,2-4H2/t5-,6+,7+,8+,9+,10+,11-,12+,13+,14+,15+,16+,17+,18+/m0/s1
InChI KeyRXVWSYJTUUKTEA-CGQAXDJHSA-N
Isomeric SMILESOC[C@@H](O)[C@@H](O[C@H]1O[C@H](CO)[C@@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O)[C@H](O)[C@@H](O)C=O
Average Molecular Weight504.4371
Monoisotopic Molecular Weight504.169034976
Classification
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
  • Fatty acyl glycoside
  • Alkyl glycoside
  • Glycosyl compound
  • O-glycosyl compound
  • Fatty alcohol
  • Beta-hydroxy aldehyde
  • Fatty acyl
  • Oxane
  • Alpha-hydroxyaldehyde
  • Secondary alcohol
  • Organoheterocyclic compound
  • Oxacycle
  • Acetal
  • Polyol
  • Aldehyde
  • Alcohol
  • Hydrocarbon derivative
  • Carbonyl group
  • Organic oxide
  • Primary alcohol
  • Aliphatic heteromonocyclic compound
Molecular FrameworkAliphatic heteromonocyclic compounds
External Descriptors
Ontology
OntologyNo ontology term
Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateSolid
Physical DescriptionNot Available
Mass CompositionC 42.86%; H 6.39%; O 50.75%DFC
Melting PointNot Available
Boiling PointNot Available
Experimental Water SolubilityNot Available
Experimental logPNot Available
Experimental pKaNot Available
Isoelectric pointNot Available
Charge0
Optical Rotation[a]23D +160 (in H2O)DFC
Spectroscopic UV DataNot Available
DensityNot Available
Refractive IndexNot Available
Spectra
Spectra
EI-MS/GC-MSNot Available
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-052r-1504930000-ce1b2ddf5e85188422962016-08-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-08ir-9825400000-62542e43321fae803d482016-08-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0lz9-6941100000-b8710ee7ac7bf975a1512016-08-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-000i-6415910000-4d66c00b9bf622f164712016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0550-8915500000-cec5e84f772961281bfc2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-056r-7921000000-9492ea2ee313f485724a2016-08-03View Spectrum
NMRNot Available
ChemSpider ID388669
ChEMBL IDNot Available
KEGG Compound IDC01835
Pubchem Compound ID439586
Pubchem Substance IDNot Available
ChEBI ID61993
Phenol-Explorer IDNot Available
DrugBank IDDB03277
HMDB IDHMDB01262
CRC / DFC (Dictionary of Food Compounds) IDBVZ26-G:BVZ26-G
EAFUS IDNot Available
Dr. Duke IDMALTOTRIOSE
BIGG ID38512
KNApSAcK IDNot Available
HET ID1UA3
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet IDNot Available
GoodScent IDNot Available
SuperScent IDNot Available
Wikipedia IDMaltotriose
Phenol-Explorer Metabolite IDNot Available
Duplicate IDS
Old DFC IDSNot Available
Associated Foods
FoodContent Range AverageReference
FoodReference
Biological Effects and Interactions
Health Effects / BioactivitiesNot Available
EnzymesNot Available
Pathways
NameSMPDB LinkKEGG Link
Galactose MetabolismSMP00043 map00052
MetabolismNot Available
BiosynthesisNot Available
Organoleptic Properties
FlavoursNot Available
Files
MSDSshow
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference— Duke, James. 'Dr. Duke's Phytochemical and Ethnobotanical Databases. United States Department of Agriculture.' Agricultural Research Service, Accessed April 27 (2004).