Hmdb loader
Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2009-04-06 16:21:49 UTC
Update Date2021-10-13 05:34:38 UTC
HMDB IDHMDB0012254
Secondary Accession Numbers
  • HMDB12254
Metabolite Identification
Common NameMaltopentaose
DescriptionMaltopentaose 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. Based on a literature review very few articles have been published on Maltopentaose.
Structure
Data?1582753034
Synonyms
ValueSource
alpha-D-GLCP-(1->4)-alpha-D-GLCP-(1->4)-alpha-D-GLCP-(1->4)-alpha-D-GLCP-(1->4)-alpha-D-GLCPChEBI
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-GLCPGenerator
Maltopentaose, beta (D)-isomerHMDB
CellopentaoseHMDB
a-MaltopentaoseHMDB
Α-maltopentaoseHMDB
MaltopentaoseMeSH
Chemical FormulaC30H52O26
Average Molecular Weight828.7183
Monoisotopic Molecular Weight828.274681836
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)-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}-6-(hydroxymethyl)oxane-3,4,5-triol
Traditional Nameα-maltopentaose
CAS Registry Number34620-76-3
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)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/C30H52O26/c31-1-6-11(36)12(37)18(43)27(49-6)54-23-8(3-33)51-29(20(45)14(23)39)56-25-10(5-35)52-30(21(46)16(25)41)55-24-9(4-34)50-28(19(44)15(24)40)53-22-7(2-32)48-26(47)17(42)13(22)38/h6-47H,1-5H2/t6-,7-,8-,9-,10-,11-,12+,13-,14-,15-,16-,17-,18-,19-,20-,21-,22-,23-,24-,25-,26+,27-,28-,29-,30-/m1/s1
InChI KeyFTNIPWXXIGNQQF-DWTFCAFKSA-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
Not AvailableNot Available
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling Point1253.20 °C. @ 760.00 mm Hg (est)The Good Scents Company Information System
Water Solubility1000000 mg/L @ 25 °C (est)The Good Scents Company Information System
LogP-9.480 (est)The Good Scents Company Information System
Experimental Chromatographic Properties

Experimental Collision Cross Sections

Adduct TypeData SourceCCS Value (Å2)Reference
[M-H]-Baker254.89630932474
[M-H]-Not Available254.896http://allccs.zhulab.cn/database/detail?ID=AllCCS00001826
Predicted Molecular Properties
PropertyValueSource
Water Solubility228 g/LALOGPS
logP-2.6ALOGPS
logP-10ChemAxon
logS-0.56ALOGPS
pKa (Strongest Acidic)11.17ChemAxon
pKa (Strongest Basic)-3.7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count26ChemAxon
Hydrogen Donor Count17ChemAxon
Polar Surface Area426.98 ŲChemAxon
Rotatable Bond Count13ChemAxon
Refractivity165.58 m³·mol⁻¹ChemAxon
Polarizability77.13 ųChemAxon
Number of Rings5ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M+H]+253.66730932474
DeepCCS[M-H]-251.94430932474
DeepCCS[M-2H]-285.97530932474
DeepCCS[M+Na]+259.83230932474
AllCCS[M+H]+257.432859911
AllCCS[M+H-H2O]+257.732859911
AllCCS[M+NH4]+257.032859911
AllCCS[M+Na]+256.932859911
AllCCS[M-H]-244.832859911
AllCCS[M+Na-2H]-247.732859911
AllCCS[M+HCOO]-251.032859911

Predicted Kovats Retention Indices

Not Available
Spectra

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Maltopentaose 10V, Positive-QTOFsplash10-03ds-0504537090-a76fdcbb2ef28037da682017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Maltopentaose 20V, Positive-QTOFsplash10-06sd-0709847020-486993eef955ed99bb8d2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Maltopentaose 40V, Positive-QTOFsplash10-03em-0906212110-b533de3a680f8e86dff62017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Maltopentaose 10V, Negative-QTOFsplash10-0a6r-0211213390-72bcecedb20ba1f342b02017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Maltopentaose 20V, Negative-QTOFsplash10-0a4i-2624334390-c55b7014a00dee02a7392017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Maltopentaose 40V, Negative-QTOFsplash10-002f-2938131110-40dae86fea97c883e3de2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Maltopentaose 10V, Positive-QTOFsplash10-01t9-0200001090-3475aaa6fc2847b0a4402021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Maltopentaose 20V, Positive-QTOFsplash10-03fs-1604314790-582db316769a3a0f8a3c2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Maltopentaose 40V, Positive-QTOFsplash10-0092-9400010200-c12b11c33ecdedf6a51e2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Maltopentaose 10V, Negative-QTOFsplash10-00or-1000000980-1f04e04e328de40447182021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Maltopentaose 20V, Negative-QTOFsplash10-0a6r-8112113960-a14e8ae3a4d45a448b202021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Maltopentaose 40V, Negative-QTOFsplash10-0ar0-8934074500-d4c827dba5c61df51cbc2021-09-22Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-25Wishart 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 IDFDB001192
KNApSAcK IDNot Available
Chemspider ID18509779
KEGG Compound IDNot Available
BioCyc IDMALTOPENTAOSE
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound13489094
PDB IDNot Available
ChEBI ID61952
Food Biomarker OntologyNot Available
VMH IDMALTPT
MarkerDB IDNot Available
Good Scents IDrw1680111
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available