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(alpha-D-Mannosyl)2-beta-D-mannosyl-N-acetylglucosamine (FDB023965)

Record Information
Version1.0
Creation date2011-09-21 00:37:42 UTC
Update date2015-07-21 06:57:57 UTC
Primary IDFDB023965
Secondary Accession NumbersNot Available
Chemical Information
FooDB Name(alpha-D-Mannosyl)2-beta-D-mannosyl-N-acetylglucosamine
Description(a-D-mannosyl)2-b-D-mannosyl-N-acetylglucosamine belongs to the class of organic compounds known as acylaminosugars. These are organic compounds containing a sugar linked to a chain through N-acyl group (a-D-mannosyl)2-b-D-mannosyl-N-acetylglucosamine has been detected, but not quantified in, a few different foods, such as anatidaes (Anatidae), chickens (Gallus gallus), and domestic pigs (Sus scrofa domestica). This could make (a-D-mannosyl)2-b-D-mannosyl-N-acetylglucosamine a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on (a-D-mannosyl)2-b-D-mannosyl-N-acetylglucosamine.
CAS NumberNot Available
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
SynonymSource
Not AvailableNot Available
Predicted Properties
PropertyValueSource
Water Solubility215 g/LALOGPS
logP-2.6ALOGPS
logP-8.5ChemAxon
logS-0.52ALOGPS
pKa (Strongest Acidic)11.37ChemAxon
pKa (Strongest Basic)-3.7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count21ChemAxon
Hydrogen Donor Count14ChemAxon
Polar Surface Area356.7 ŲChemAxon
Rotatable Bond Count11ChemAxon
Refractivity144.26 m³·mol⁻¹ChemAxon
Polarizability67.87 ųChemAxon
Number of Rings4ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
Chemical FormulaC26H45NO21
IUPAC nameN-[(2R,3R,4R,5S,6R)-5-{[(2R,3R,4R,5S,6S)-4-{[(2R,3R,4R,5S,6S)-3,5-dihydroxy-6-(hydroxymethyl)-4-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2,4-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
InChI IdentifierInChI=1S/C26H45NO21/c1-6(32)27-11-15(36)20(10(5-31)42-23(11)41)46-25-18(39)22(14(35)8(3-29)44-25)48-26-19(40)21(13(34)9(4-30)45-26)47-24-17(38)16(37)12(33)7(2-28)43-24/h7-26,28-31,33-41H,2-5H2,1H3,(H,27,32)/t7-,8-,9-,10+,11+,12-,13-,14-,15+,16+,17+,18+,19+,20+,21+,22+,23+,24-,25+,26+/m0/s1
InChI KeyANPUOEHHKRCFGW-NRDBFSGKSA-N
Isomeric SMILESCC(=O)N[C@H]1[C@H](O)O[C@H](CO)[C@@H](O[C@H]2O[C@@H](CO)[C@H](O)[C@@H](O[C@H]3O[C@@H](CO)[C@H](O)[C@@H](O[C@@H]4O[C@@H](CO)[C@H](O)[C@@H](O)[C@H]4O)[C@H]3O)[C@H]2O)[C@@H]1O
Average Molecular Weight707.6296
Monoisotopic Molecular Weight707.248407507
Classification
Description Belongs to the class of organic compounds known as acylaminosugars. These are organic compounds containing a sugar linked to a chain through N-acyl group.
KingdomOrganic compounds
Super ClassOrganic oxygen compounds
ClassOrganooxygen compounds
Sub ClassCarbohydrates and carbohydrate conjugates
Direct ParentAcylaminosugars
Alternative Parents
Substituents
  • Oligosaccharide
  • Acylaminosugar
  • N-acyl-alpha-hexosamine
  • Glycosyl compound
  • O-glycosyl compound
  • Oxane
  • Acetamide
  • Carboxamide group
  • Hemiacetal
  • Secondary carboxylic acid amide
  • Secondary alcohol
  • Acetal
  • Carboxylic acid derivative
  • Oxacycle
  • Organoheterocyclic compound
  • Polyol
  • Hydrocarbon derivative
  • Organic oxide
  • Organic nitrogen compound
  • Organopnictogen compound
  • Alcohol
  • Primary alcohol
  • Organonitrogen compound
  • Carbonyl group
  • Aliphatic heteromonocyclic compound
Molecular FrameworkAliphatic heteromonocyclic compounds
External DescriptorsNot Available
Ontology
Disposition

Biological location:

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-MS
TypeDescriptionSplash KeyView
Predicted GC-MS(alpha-D-Mannosyl)2-beta-D-mannosyl-N-acetylglucosamine, TMS_2_5, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-010u-0198066100-fa5ea6818fb41cfee4832017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00fr-0396041000-7c693744d0030daad2d32017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-00fr-1895022000-7aed0cd48d7b3e0fcf8f2017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0kdi-1220292000-8f7e5153267a71ca03e72017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-01y9-3656129000-e93b889946e91273e08a2017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0kor-5943001000-6bc030714de0124a6aca2017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0pvl-0163644900-8c2d5240c22dc441794f2021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0kfw-1942021100-34c2e6d867f63225e46e2021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-052e-9704301000-f4900205705853eddea22021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0a4r-1110039300-262d3edcdbfe7d53879f2021-09-25View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0a59-8100019200-69b8d6d507ad8d74f9e62021-09-25View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4l-9310002000-17b68c9fbd05ffa8251f2021-09-25View Spectrum
NMRNot Available
ChemSpider ID30776576
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID53477854
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB06537
CRC / DFC (Dictionary of Food Compounds) IDNot Available
EAFUS IDNot Available
Dr. Duke IDNot Available
BIGG ID1862557
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