Back to Compounds

1,4-beta-D-Mannan (FDB024085)

Record Information
Version1.0
Creation date2011-09-21 00:39:43 UTC
Update date2020-09-17 15:41:27 UTC
Primary IDFDB024085
Secondary Accession NumbersNot Available
Chemical Information
FooDB Name1,4-beta-D-Mannan
Description1,4-b-D-Mannan 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. It is generated from GDP-D-mannose via the enzyme transferases and is then converted to D-mannose via the enzyme mannan 1,2-(1,3)-alpha-mannosidase . 1,4-b-D-Mannan is produced from GDP-D-mannose by the action of . 1,4-b-D-Mannan is an extremely weak basic (essentially neutral) compound (based on its pKa). An example structure is given, and Mannan is a polymer that can contain more than 10 individual sugars. 1,4-b-D-Mannan is involved in the fructose and mannose metabolism system.
CAS Number54-04-6
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
SynonymSource
Not AvailableNot Available
Predicted 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
Chemical FormulaC60H102O51
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
InChI IdentifierInChI=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
Isomeric SMILESOC[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
Average Molecular Weight1639.4213
Monoisotopic Molecular Weight1638.538798986
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 DescriptorsNot Available
Ontology
Disposition

Source:

Physico-Chemical Properties
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateSolid
Physical DescriptionNot Available
Mass CompositionNot Available
Melting PointNot Available
Boiling PointNot Available
Experimental Water SolubilityNot Available
Experimental logPNot Available
Experimental pKaNot Available
Isoelectric pointNot Available
ChargeNot Available
Optical RotationNot Available
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, Positivesplash10-00di-0311109011-944406bcab5a3f14fee22017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-05fr-0422229033-801fd07ee2adc667d8f02017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-05gl-0913227022-31e9b9fb6512817b44b42017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-014i-0212139020-04ad00f142ff334599f72017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-014i-0402129021-39cc47a26cfd6c3433b52017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0fvi-0915056031-013f53c133a3373898a92017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-00kr-0000069000-0344d8fe2da1d8f0aa852021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-05p9-5212259000-c81f4e330a75b89a94252021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0pdr-9516780132-ba7e0b4f273dc0edba4b2021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-007a-0301209011-9628fc7ded4282fae10b2021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-007a-0412339011-2f1040d4fabaf84cd4322021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-000b-7911234001-dda3db40897c4a58d1752021-09-22View Spectrum
NMRNot Available
ChemSpider IDNot Available
ChEMBL IDNot Available
KEGG Compound IDC02492
Pubchem Compound ID53477899
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB06798
CRC / DFC (Dictionary of Food Compounds) IDNot Available
EAFUS IDNot Available
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
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