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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2008-08-12 12:59:20 UTC
Update Date2021-09-14 15:44:39 UTC
HMDB IDHMDB0006798
Secondary Accession Numbers
  • HMDB0006952
  • HMDB06798
  • HMDB06952
Metabolite Identification
Common Name1,4-b-D-Mannan
DescriptionMannan is a polymer of mannose, linked by 1->4 beta linkages. It is an intermediate in Fructose and mannose metabolism (KEGG:C00464). It is generated from GDP-D-mannose via the enzyme transferases [EC 2.4.1.-] and is then converted to D-mannose via the enzyme mannan 1,2-(1,3)-alpha-mannosidase [EC 3.2.1.77]. 1,4-beta-D-Mannan is involved in the fructose and mannose metabolism system. 1,4-beta-D-Mannan is produced from GDP-D-mannose by the action of [E2.4.1.-]. 1,4-beta-D-Mannan is converted to D-mannose by mannan endo-1,4-beta-mannosidase [EC:3.2.1.78]. An example structure is given, and Mannan is a polymer that can contain more than 10 individual sugars.
Structure
Data?1582752406
Synonyms
ValueSource
1,4-beta-D-MannanHMDB
1,4-beta-delta-MannanHMDB
Chemical FormulaC60H102O51
Average Molecular Weight1639.4213
Monoisotopic Molecular Weight1638.538798986
IUPAC Name(3S,4R,5S,6R)-5-{[(3S,4R,5S,6R)-5-{[(3S,4R,5S,6R)-5-{[(3S,4R,5S,6R)-5-{[(3S,4R,5S,6R)-5-{[(3S,4R,5S,6R)-5-{[(3S,4R,5S,6R)-5-{[(3S,4R,5S,6R)-5-{[(3S,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-{[(3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-6-(hydroxymethyl)oxane-2,3,4-triol
Traditional Name(3S,4R,5S,6R)-5-{[(3S,4R,5S,6R)-5-{[(3S,4R,5S,6R)-5-{[(3S,4R,5S,6R)-5-{[(3S,4R,5S,6R)-5-{[(3S,4R,5S,6R)-5-{[(3S,4R,5S,6R)-5-{[(3S,4R,5S,6R)-5-{[(3S,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-{[(3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-6-(hydroxymethyl)oxane-2,3,4-triol
CAS Registry NumberNot Available
SMILES
OC[C@H]1OC(O[C@H]2[C@H](O)[C@H](O)C(O[C@H]3[C@H](O)[C@H](O)C(O[C@H]4[C@H](O)[C@H](O)C(O[C@H]5[C@H](O)[C@H](O)C(O[C@H]6[C@H](O)[C@H](O)C(O[C@H]7[C@H](O)[C@H](O)C(O[C@H]8[C@H](O)[C@H](O)C(O[C@H]9[C@H](O)[C@H](O)C(O[C@H]%10[C@H](O)[C@H](O)C(O)O[C@@H]%10CO)O[C@@H]9CO)O[C@@H]8CO)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/C60H102O51/c61-1-11-21(71)22(72)33(83)52(94-11)104-43-13(3-63)96-54(35(85)24(43)74)106-45-15(5-65)98-56(37(87)26(45)76)108-47-17(7-67)100-58(39(89)28(47)78)110-49-19(9-69)102-60(41(91)30(49)80)111-50-20(10-70)101-59(40(90)31(50)81)109-48-18(8-68)99-57(38(88)29(48)79)107-46-16(6-66)97-55(36(86)27(46)77)105-44-14(4-64)95-53(34(84)25(44)75)103-42-12(2-62)93-51(92)32(82)23(42)73/h11-92H,1-10H2/t11-,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-,43-,44-,45-,46-,47-,48-,49-,50-,51?,52?,53?,54?,55?,56?,57?,58?,59?,60?/m1/s1
InChI KeyRJQKKZNUWRIHCS-YDPWGIMBSA-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 DescriptorsNot Available
Ontology
Disposition

Source

Route of exposure

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 Solubility431 g/LALOGPS
logP-2.2ALOGPS
logP-19ChemAxon
logS-0.58ALOGPS
pKa (Strongest Acidic)11.13ChemAxon
pKa (Strongest Basic)-3.9ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count51ChemAxon
Hydrogen Donor Count32ChemAxon
Polar Surface Area822.73 ŲChemAxon
Rotatable Bond Count28ChemAxon
Refractivity327.64 m³·mol⁻¹ChemAxon
Polarizability152.6 ųChemAxon
Number of Rings10ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
Predicted Chromatographic Properties

Predicted Kovats Retention Indices

Not Available
Spectra

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,4-b-D-Mannan 10V, Positive-QTOFsplash10-00di-0311109011-944406bcab5a3f14fee22017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,4-b-D-Mannan 20V, Positive-QTOFsplash10-05fr-0422229033-801fd07ee2adc667d8f02017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,4-b-D-Mannan 40V, Positive-QTOFsplash10-05gl-0913227022-31e9b9fb6512817b44b42017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,4-b-D-Mannan 10V, Negative-QTOFsplash10-014i-0212139020-04ad00f142ff334599f72017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,4-b-D-Mannan 20V, Negative-QTOFsplash10-014i-0402129021-39cc47a26cfd6c3433b52017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,4-b-D-Mannan 40V, Negative-QTOFsplash10-0fvi-0915056031-013f53c133a3373898a92017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,4-b-D-Mannan 10V, Negative-QTOFsplash10-00kr-0000069000-0344d8fe2da1d8f0aa852021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,4-b-D-Mannan 20V, Negative-QTOFsplash10-05p9-5212259000-c81f4e330a75b89a94252021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,4-b-D-Mannan 40V, Negative-QTOFsplash10-0pdr-9516780132-ba7e0b4f273dc0edba4b2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,4-b-D-Mannan 10V, Positive-QTOFsplash10-007a-0301209011-9628fc7ded4282fae10b2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,4-b-D-Mannan 20V, Positive-QTOFsplash10-007a-0412339011-2f1040d4fabaf84cd4322021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,4-b-D-Mannan 40V, Positive-QTOFsplash10-000b-7911234001-dda3db40897c4a58d1752021-09-22Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 100 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, 1000 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, 200 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, 300 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, 400 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, 500 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, 600 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, 700 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, 800 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H 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 IDFDB024085
KNApSAcK IDNot Available
Chemspider ID35016025
KEGG Compound IDC02492
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound53477899
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available