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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2009-07-25 00:11:23 UTC
Update Date2021-09-14 15:44:42 UTC
HMDB IDHMDB0013000
Secondary Accession Numbers
  • HMDB13000
Metabolite Identification
Common NameMaltoheptaose
DescriptionMaltoheptaose is a polysaccharide with 7 units of glucose and can be classified as a maltodextrin. Maltodextrin is a polysaccharide that is used as a food additive. It is produced from starch by partial hydrolysis and is usually found as a creamy-white hygroscopic spray-dried powder. Maltodextrin is easily digestible, being absorbed as rapidly as glucose, and might be either moderately sweet or almost flavourless. It is commonly used for the production of natural sodas and candy such as SweeTarts. Maltodextrin consists of D-glucose units connected in chains of variable length. The glucose units are primarily linked with α(1→4) glycosidic bonds. Maltodextrin is typically composed of a mixture of chains that vary from three to nineteen glucose units long. Maltodextrins are classified by DE (dextrose equivalent) and have a DE between 3 to 20. The higher the DE value, the shorter the glucose chains, and the higher the sweetness and solubility. Above DE 20, the European Union's CN code calls it glucose syrup, at DE 10 or lower the customs CN code nomenclature classifies maltodextrins as dextrins (Wikipedia).
Structure
Data?1582753082
Synonyms
ValueSource
alpha-D-GLC-(1->4)-alpha-D-GLC-(1->4)-alpha-D-GLC-(1->4)-alpha-D-GLC-(1->4)-alpha-D-GLC-(1->4)-alpha-D-GLC-(1->4)-alpha-D-GLCChEBI
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-GLCP-(1->4)-alpha-D-GLCPChEBI
alpha-D-Glucosyl-(1->4)-alpha-D-glucosyl-(1->4)-alpha-D-glucosyl-(1->4)-alpha-D-glucosyl-(1->4)-alpha-D-glucosyl-(1->4)-alpha-D-glucosyl-(1->4)-alpha-D-glucoseChEBI
WURCS=2.0/1,7,6/[a2122h-1a_1-5]/1-1-1-1-1-1-1/a4-b1_b4-c1_c4-D1_d4-e1_e4-F1_f4-g1ChEBI
a-D-GLC-(1->4)-a-D-GLC-(1->4)-a-D-GLC-(1->4)-a-D-GLC-(1->4)-a-D-GLC-(1->4)-a-D-GLC-(1->4)-a-D-GLCGenerator
Α-D-GLC-(1->4)-α-D-GLC-(1->4)-α-D-GLC-(1->4)-α-D-GLC-(1->4)-α-D-GLC-(1->4)-α-D-GLC-(1->4)-α-D-GLCGenerator
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-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-GLCP-(1->4)-α-D-GLCPGenerator
a-D-Glucosyl-(1->4)-a-D-glucosyl-(1->4)-a-D-glucosyl-(1->4)-a-D-glucosyl-(1->4)-a-D-glucosyl-(1->4)-a-D-glucosyl-(1->4)-a-D-glucoseGenerator
Α-D-glucosyl-(1->4)-α-D-glucosyl-(1->4)-α-D-glucosyl-(1->4)-α-D-glucosyl-(1->4)-α-D-glucosyl-(1->4)-α-D-glucosyl-(1->4)-α-D-glucoseGenerator
a-MaltoheptaoseHMDB
Α-maltoheptaoseHMDB
Maltoheptaose, (D-glucose)-isomerHMDB
MaltoheptoseHMDB
MaltoheptaoseMeSH
Chemical FormulaC42H72O36
Average Molecular Weight1153.002
Monoisotopic Molecular Weight1152.380328638
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)-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}-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol
Traditional Nameα-maltoheptaose
CAS Registry Number137767-17-0
SMILES
OC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@@H](O[C@H]3[C@H](O)[C@@H](O)[C@@H](O[C@H]4[C@H](O)[C@@H](O)[C@@H](O[C@H]5[C@H](O)[C@@H](O)[C@@H](O[C@H]6[C@H](O)[C@@H](O)[C@@H](O[C@H]7[C@H](O)[C@@H](O)[C@@H](O)O[C@@H]7CO)O[C@@H]6CO)O[C@@H]5CO)O[C@@H]4CO)O[C@@H]3CO)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@@H]1O
InChI Identifier
InChI=1S/C42H72O36/c43-1-8-15(50)16(51)24(59)37(67-8)74-31-10(3-45)69-39(26(61)18(31)53)76-33-12(5-47)71-41(28(63)20(33)55)78-35-14(7-49)72-42(29(64)22(35)57)77-34-13(6-48)70-40(27(62)21(34)56)75-32-11(4-46)68-38(25(60)19(32)54)73-30-9(2-44)66-36(65)23(58)17(30)52/h8-65H,1-7H2/t8-,9-,10-,11-,12-,13-,14-,15-,16+,17-,18-,19-,20-,21-,22-,23-,24-,25-,26-,27-,28-,29-,30-,31-,32-,33-,34-,35-,36+,37-,38-,39-,40-,41-,42-/m1/s1
InChI KeyBNABBHGYYMZMOA-AHIHXIOASA-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
Ontology
Physiological effectNot Available
Disposition
ProcessNot Available
RoleNot Available
Physical Properties
StateSolid
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
Water Solubility272 g/LALOGPS
logP-2.5ALOGPS
logP-14ChemAxon
logS-0.63ALOGPS
pKa (Strongest Acidic)11.13ChemAxon
pKa (Strongest Basic)-3.9ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count36ChemAxon
Hydrogen Donor Count23ChemAxon
Polar Surface Area585.28 ŲChemAxon
Rotatable Bond Count19ChemAxon
Refractivity230.4 m³·mol⁻¹ChemAxon
Polarizability107.11 ųChemAxon
Number of Rings7ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
AllCCS[M+H]+289.032859911
AllCCS[M+H-H2O]+289.932859911
AllCCS[M+NH4]+288.232859911
AllCCS[M+Na]+287.932859911
AllCCS[M-H]-352.732859911
AllCCS[M+Na-2H]-358.232859911
AllCCS[M+HCOO]-364.232859911

Predicted Kovats Retention Indices

Not Available
Spectra

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Maltoheptaose 10V, Positive-QTOFsplash10-01p9-0902113032-b5f52396fc9da9f07d5b2019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Maltoheptaose 20V, Positive-QTOFsplash10-08nm-0902025033-bfbe7fc630aec1a083092019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Maltoheptaose 40V, Positive-QTOFsplash10-06sc-0903113011-b0f503b245b4e3fa5b852019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Maltoheptaose 10V, Negative-QTOFsplash10-001i-0910101021-ef33650db942cbeaa8f52019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Maltoheptaose 20V, Negative-QTOFsplash10-001i-0901012011-df8ac2fc0d053203373c2019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Maltoheptaose 40V, Negative-QTOFsplash10-004l-2903032020-9e3ebfc6760fccee20802019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Maltoheptaose 10V, Positive-QTOFsplash10-0f79-0900001000-5ca80ff5128b73d6f81b2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Maltoheptaose 20V, Positive-QTOFsplash10-0f7a-3902101011-6b770c6dffe695b800b62021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Maltoheptaose 40V, Positive-QTOFsplash10-0gvp-9701000000-5d0f7d4d15fae7e497332021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Maltoheptaose 10V, Negative-QTOFsplash10-0udl-5900000000-5befa82fd8bb1d7965192021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Maltoheptaose 20V, Negative-QTOFsplash10-0zfu-9702011012-68e88f8d0c3a620ba0f62021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Maltoheptaose 40V, Negative-QTOFsplash10-056s-9710114265-63004e3a19ddec4697742021-09-24Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
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 IDFDB010908
KNApSAcK IDNot Available
Chemspider ID8095557
KEGG Compound IDNot Available
BioCyc IDCPD0-1133
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound9919918
PDB IDNot Available
ChEBI ID61954
Food Biomarker OntologyNot Available
VMH IDMALTHP
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available