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Showing Compound Maltohexaose (FDB001191)

Record Information
Version1.0
Creation date2010-04-08 22:04:52 UTC
Update date2019-11-26 02:56:04 UTC
Primary IDFDB001191
Secondary Accession NumbersNot Available
Chemical Information
FooDB NameMaltohexaose
DescriptionConstituent of corn starch. Amylolysis production from starch. Maltooligosaccharide mixtures are important food additives (sweeteners, gelling agents and viscosity modifiers) a 1,4-a-D-glucan reacts with H2O to produce maltohexaose. Alpha-amylase is responsible for catalyzing the reaction. Maltohexaose is found in many foods, some of which are common cabbage, custard apple, cinnamon, and tamarind.
CAS Number34620-77-4
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
SynonymSource
a-D-Glcp-(1->4)-a-D-glcp-(1->4)-a-D-glcp-(1->4)-a-D-glcp-(1->4)-a-D-glcp-(1->4)-a-D-glcpGenerator
a-MaltohexaoseGenerator
alpha-D-Glcp-(1->4)-alpha-D-glcp-(1->4)-alpha-D-glcp-(1->4)-alpha-D-glcp-(1->4)-alpha-D-glcp-(1->4)-alpha-D-glcpChEBI
alpha-MaltohexaoseChEBI
Amylohexaosedb_source
Cellohexaosebiospider
Maltohexanose DP6biospider
Maltohexanose, DP6biospider
O-a-D-Glucopyranosyl-(1->4)-[O-a-D-glucopyranosyl-(1->4)]4-D-glucose, 9CIdb_source
α-D-glcp-(1->4)-α-D-glcp-(1->4)-α-D-glcp-(1->4)-α-D-glcp-(1->4)-α-D-glcp-(1->4)-α-D-glcpGenerator
α-maltohexaoseGenerator
Predicted Properties
PropertyValueSource
Water Solubility252 g/LALOGPS
logP-2.5ALOGPS
logP-12ChemAxon
logS-0.6ALOGPS
pKa (Strongest Acidic)11.15ChemAxon
pKa (Strongest Basic)-3.7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count31ChemAxon
Hydrogen Donor Count20ChemAxon
Polar Surface Area506.13 ŲChemAxon
Rotatable Bond Count16ChemAxon
Refractivity197.99 m³·mol⁻¹ChemAxon
Polarizability93.19 ųChemAxon
Number of Rings6ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
Chemical FormulaC36H62O31
IUPAC name2-{[6-({6-[(6-{[4,5-dihydroxy-2-(hydroxymethyl)-6-{[4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}oxan-3-yl]oxy}-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl)oxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl}oxy)-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol
InChI IdentifierInChI=1S/C36H62O31/c37-1-7-13(43)14(44)21(51)32(58-7)64-27-9(3-39)60-34(23(53)16(27)46)66-29-11(5-41)62-36(25(55)18(29)48)67-30-12(6-42)61-35(24(54)19(30)49)65-28-10(4-40)59-33(22(52)17(28)47)63-26-8(2-38)57-31(56)20(50)15(26)45/h7-56H,1-6H2
InChI KeyOCIBBXPLUVYKCH-UHFFFAOYSA-N
Isomeric SMILESOCC1OC(OC2C(O)C(O)C(OC3C(O)C(O)C(OC4C(O)C(O)C(OC5C(O)C(O)C(OC6C(O)C(O)C(O)OC6CO)OC5CO)OC4CO)OC3CO)OC2CO)C(O)C(O)C1O
Average Molecular Weight990.8589
Monoisotopic Molecular Weight990.327505266
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
  • 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 Descriptors
Ontology
OntologyNo ontology term
Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateSolid
Physical DescriptionNot Available
Mass CompositionC 43.64%; H 6.31%; O 50.06%DFC
Melting PointNot Available
Boiling PointNot Available
Experimental Water SolubilityNot Available
Experimental logPNot Available
Experimental pKaNot Available
Isoelectric pointNot Available
ChargeNot Available
Optical Rotation[a]25D +182 (c, 1 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, Positivesplash10-0229-0403212029-77c2e861ed93a3c003762016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-03l1-0905213035-cdf1212cdce781f164d32016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-03l1-0903111022-00d85625c59dc520d4ca2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-00di-0110110119-1ffc50284d7403c0de732016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-00di-1311101119-0ca55e6e24e0556ab0612016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-004i-2922011123-0620da705b56570a87702016-08-03View Spectrum
NMRNot Available
ChemSpider ID4450599
ChEMBL IDNot Available
KEGG Compound IDC01936
Pubchem Compound ID5288409
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB12253
CRC / DFC (Dictionary of Food Compounds) IDBVX79-O:BVX79-O
EAFUS IDNot Available
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDCEY
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
FoodReference
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