Maltohexaose (CED0008962)

Record Information
Version1.0
Creation Date2016-05-25 21:08:27 UTC
Update Date2026-04-05 14:31:55 UTC
Accession NumberCHEM023552
Identification
Common NameMaltohexaose
ClassSmall Molecule
Description
Maltohexaose belongs to the carbohydrates and carbohydrate conjugates, a subclass of organooxygen compounds within the organic compounds. It has the chemical formula C36H62O31. With an average molecular weight of 990.86 g/mol, Maltohexaose is a heavy molecule.
Contaminant TypeNot Available
Chemical Structure
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
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
WURCS=2.0/1,6,5/[a2122h-1a_1-5]/1-1-1-1-1-1/a4-b1_b4-c1_c4-D1_d4-e1_e4-F1ChEBI
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
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
Maltohexanose DP6HMDB
a-MaltohexaoseHMDB
Α-maltohexaoseHMDB
MaltohexaoseMeSH
Chemical FormulaC36H62O31
Average Molecular Mass990.859 g/mol
Monoisotopic Mass990.328 g/mol
CAS Registry Number34620-77-4
IUPAC Name(2R,3R,4S,5S,6R)-2-{[(2R,3S,4R,5R,6R)-6-{[(2R,3S,4R,5R,6R)-6-{[(2R,3S,4R,5R,6R)-6-{[(2R,3S,4R,5R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-{[(2R,3S,4R,5R,6S)-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
Traditional Nameα-maltohexaose
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
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
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 Descriptors
Biological Properties
StatusDetected and Not Quantified
OriginNot Available
Cellular LocationsNot Available
Biofluid LocationsNot Available
Tissue LocationsNot Available
ApplicationsNot Available
Biological RolesNot Available
Chemical RolesNot Available
Organoleptic EffectsNot Available
Physical Properties
StateNot Available
AppearanceNot Available
Experimental Properties
PropertyValue
Melting PointNot Available
Boiling PointNot Available
SolubilityNot Available
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
Polarizability92.08 ųChemAxon
Number of Rings6ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyDeposition DateView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0229-0403212029-77c2e861ed93a3c00376Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-03l1-0905213035-cdf1212cdce781f164d3Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-03l1-0903111022-00d85625c59dc520d4caNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-00di-0110110119-1ffc50284d7403c0de73Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-00di-1311101119-0ca55e6e24e0556ab061Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-004i-2922011123-0620da705b56570a8770Not AvailableView Spectrum
Toxicity Profile
Mechanism of ToxicityNot Available
Carcinogenicity (IARC Classification)Not Available
Minimum Risk LevelNot Available
SymptomsNot Available
TreatmentNot Available
Toxicity ValuesNot Available
Health Effects
Health EffectRelationshipDirectionReference
Exposure Sources
Source IDSourceSectorReference
Pathways
0 pathways

No pathways found

No metabolic pathways have been associated with this synthetic chemical

Targets
StructureProteinUniProt IDOrganismRelationshipDetails
Click to view 3D structureLectinB4EH87Burkholderia cenocepacia (strain ATCC BAA-245 / DSM 16553 / LMG 16656/ NCTC 13227 / J2315 / CF5610) (Burkholderia cepacia (strain J2315))Predicted (SEA)0.0778492
Click to view 3D structureType 1 fimbrin D-mannose specific adhesinP08191Escherichia coli K-12Predicted (SEA)0.155698
Click to view 3D structureAlpha-amylaseQ7M328Sus scrofa domesticusPredicted (SEA)0.233548
CD44 antigen structureClick to view 3D structureCD44 antigenP16070HumansPredicted (SEA)0.0778492
Click to view 3D structureCD44 antigenP15379Mus musculusPredicted (SEA)0.0778492
Click to view 3D structureEndo-beta-N-acetylglucosaminidaseQ9ZB22Arthrobacter protophormiaePredicted (SEA)0.0778492
Click to view 3D structureN-acetyllactosaminide alpha-1,3-galactosyltransferaseP50127Sus scrofaPredicted (SEA)0.233548
Gap junction beta-2 protein structureClick to view 3D structureGap junction beta-2 proteinP29033HumansPredicted (SEA)0.467095
Galectin-3 structureClick to view 3D structureGalectin-3P17931HumansPredicted (SEA)7.62922
Click to view 3D structurePA-I galactophilic lectinQ05097Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 / 1C / PRS 101 / LMG12228)Predicted (SEA)0.934191
Click to view 3D structureKiller cell lectin-like receptor subfamily B member 1AP27471Rattus norvegicusPredicted (SEA)0.155698
Click to view 3D structureLysosomal alpha-glucosidaseQ6P7A9Rattus norvegicusPredicted (SEA)2.95827
Beta-ketoacyl-[acyl-carrier-protein] synthase III structureClick to view 3D structureBeta-ketoacyl-[acyl-carrier-protein] synthase IIIP0A6R0Escherichia coli (strain K12)Predicted (SEA)0.467095
Click to view 3D structureHuman immunodeficiency virus type 1 REVQ77Y21Human immunodeficiency virus 1Predicted (SEA)0.544945
Carbonic anhydrase 12 structureClick to view 3D structureCarbonic anhydrase 12O43570HumansPredicted (SEA)224.751
Click to view 3D structureSucrase-isomaltase, intestinalP23739Rattus norvegicusPredicted (SEA)4.04816
Carbonic anhydrase 7 structureClick to view 3D structureCarbonic anhydrase 7P43166HumansPredicted (SEA)186.916
Carbonic anhydrase 1 structureClick to view 3D structureCarbonic anhydrase 1P00915HumansPredicted (SEA)349.076
Maltase-glucoamylase structureClick to view 3D structureMaltase-glucoamylaseO43451HumansPredicted (SEA)5.0602
Solute carrier family 28 member 3 structureClick to view 3D structureSolute carrier family 28 member 3Q9HAS3HumansPredicted (SEA)17.4382
Click to view 3D structureEndopolygalactyuronaseP79074Chondrostereum purpureumPredicted (SEA)0.389246
Carbonic anhydrase 9 structureClick to view 3D structureCarbonic anhydrase 9Q16790HumansPredicted (SEA)480.875
Gap junction alpha-1 protein structureClick to view 3D structureGap junction alpha-1 proteinP17302HumansPredicted (SEA)1.16774
Galectin-4 structureClick to view 3D structureGalectin-4P56470HumansPredicted (SEA)7.86277
N-acetylglucosamine-6-phosphate deacetylase structureClick to view 3D structureN-acetylglucosamine-6-phosphate deacetylaseQ9Y303HumansPredicted (SEA)3.19182
Concentrations
Not Available
External Links
DrugBank IDNot Available
HMDB IDHMDB0012253
FooDB IDFDB001191
Phenol Explorer IDNot Available
KNApSAcK IDNot Available
BiGG IDNot Available
BioCyc IDMALTOHEXAOSE
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkNot Available
Chemspider ID4450599
ChEBI ID61953
PubChem Compound ID5288409
Kegg Compound IDC01936
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General References