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Glc3Man9GlcNAc2 (FDB030889)

Record Information
Version1.0
Creation date2015-05-07 20:26:08 UTC
Update date2019-11-26 03:21:56 UTC
Primary IDFDB030889
Secondary Accession NumbersNot Available
Chemical Information
FooDB NameGlc3Man9GlcNAc2
DescriptionGlc3man9glcnac2 is a member of the class of compounds known as polysaccharides. Polysaccharides are compounds containing more than ten saccharide units. Glc3man9glcnac2 is soluble (in water) and a weakly acidic compound (based on its pKa). Glc3man9glcnac2 can be found in a number of food items such as kohlrabi, mentha (mint), common hazelnut, and cardoon, which makes glc3man9glcnac2 a potential biomarker for the consumption of these food products.
CAS NumberNot Available
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
SynonymSource
Not AvailableNot Available
Predicted Properties
PropertyValueSource
Water Solubility803 g/LALOGPS
logP-1.2ALOGPS
logP-25ChemAxon
logS-0.47ALOGPS
pKa (Strongest Acidic)3.33ChemAxon
pKa (Strongest Basic)-4ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count73ChemAxon
Hydrogen Donor Count45ChemAxon
Polar Surface Area1180.79 ŲChemAxon
Rotatable Bond Count42ChemAxon
Refractivity476.88 m³·mol⁻¹ChemAxon
Polarizability215.61 ųChemAxon
Number of Rings14ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
Chemical FormulaC87H146N2O72
IUPAC nameN-[(3R,4R,6R)-2-{[(4R,5R)-5-(carboxyamino)-4,6-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}-5-{[(2S,3S,4S,5R,6R)-6-({[(2S,3S,4S,5R,6R)-4-{[(2R,3S,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-6-({[(2S,3S,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}methyl)-3,5-dihydroxyoxan-2-yl]oxy}methyl)-4-{[(2R,4S,5S,6R)-3-{[(2R,5S,6R)-3-{[(2R,5R,6R)-4-{[(2R,3R,4S,5R,6R)-4-{[(2R,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,5-dihydroxyoxan-2-yl]oxy}-4-hydroxy-6-(hydroxymethyl)oxan-3-yl]ethanimidic acid
InChI IdentifierInChI=1S/C87H146N2O72/c1-16(102)88-32-46(116)63(28(13-101)148-74(32)151-62-27(12-100)137-73(132)31(45(62)115)89-87(133)134)152-82-61(131)68(44(114)30(150-82)14-135-75-57(127)67(156-84-70(51(121)37(107)21(6-94)145-84)159-78-56(126)49(119)35(105)19(4-92)140-78)43(113)29(149-75)15-136-83-69(50(120)36(106)20(5-93)144-83)158-77-55(125)48(118)34(104)18(3-91)139-77)157-85-72(53(123)39(109)22(7-95)146-85)161-86-71(52(122)38(108)23(8-96)147-86)160-81-60(130)66(42(112)26(11-99)143-81)155-80-59(129)65(41(111)25(10-98)142-80)154-79-58(128)64(40(110)24(9-97)141-79)153-76-54(124)47(117)33(103)17(2-90)138-76/h17-86,89-101,103-132H,2-15H2,1H3,(H,88,102)(H,133,134)/t17-,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?,61+,62?,63?,64+,65+,66?,67+,68+,69+,70+,71?,72?,73?,74?,75+,76-,77-,78-,79-,80-,81-,82+,83+,84-,85-,86-/m1/s1
InChI KeyBWOCSLIXPIONPQ-YFSWHRNGSA-N
Isomeric SMILES[H]C1(O)OC([H])(CO)C([H])(OC2([H])O[C@]([H])(CO)C([H])(O[C@]3([H])O[C@]([H])(CO[C@@]4([H])O[C@]([H])(CO[C@@]5([H])O[C@]([H])(CO)[C@@]([H])(O)[C@]([H])(O)[C@]5([H])O[C@@]5([H])O[C@]([H])(CO)[C@@]([H])(O)[C@]([H])(O)[C@]5([H])O)[C@@]([H])(O)[C@]([H])(O[C@@]5([H])O[C@]([H])(CO)[C@@]([H])(O)[C@]([H])(O)[C@]5([H])O[C@@]5([H])O[C@]([H])(CO)[C@@]([H])(O)[C@]([H])(O)[C@]5([H])O)[C@]4([H])O)[C@@]([H])(O)[C@]([H])(O[C@@]4([H])O[C@]([H])(CO)[C@@]([H])(O)[C@]([H])(O)C4([H])O[C@@]4([H])O[C@]([H])(CO)[C@@]([H])(O)C([H])(O)C4([H])O[C@@]4([H])O[C@]([H])(CO)[C@@]([H])(O)C([H])(O[C@@]5([H])O[C@]([H])(CO)[C@@]([H])(O)[C@]([H])(O[C@@]6([H])O[C@]([H])(CO)[C@@]([H])(O)[C@]([H])(O[C@@]7([H])O[C@]([H])(CO)[C@@]([H])(O)[C@]([H])(O)[C@@]7([H])O)[C@@]6([H])O)[C@@]5([H])O)C4([H])O)[C@]3([H])O)[C@]([H])(O)[C@@]2([H])N=C(C)O)[C@]([H])(O)[C@@]1([H])NC(O)=O
Average Molecular Weight2372.067
Monoisotopic Molecular Weight2370.782455349
Classification
Description Belongs to the class of organic compounds known as polysaccharides. Polysaccharides are compounds containing more than ten saccharide units.
KingdomOrganic compounds
Super ClassOrganic Polymers
ClassPolysaccharides
Sub ClassNot Available
Direct ParentPolysaccharides
Alternative Parents
Substituents
  • Polysaccharide
  • N-acyl-alpha-hexosamine
  • Glycosyl compound
  • O-glycosyl compound
  • Oxane
  • Acetamide
  • Carbamic acid
  • Carbamic acid derivative
  • Carboxamide group
  • Hemiacetal
  • Secondary carboxylic acid amide
  • Secondary alcohol
  • Carbonic acid derivative
  • Acetal
  • Carboxylic acid derivative
  • Oxacycle
  • Organoheterocyclic compound
  • Polyol
  • Hydrocarbon derivative
  • Organic oxide
  • Alcohol
  • Organopnictogen compound
  • Carbonyl group
  • Organic nitrogen compound
  • Primary alcohol
  • Organonitrogen compound
  • Organooxygen compound
  • Organic oxygen compound
  • Aliphatic heteromonocyclic compound
Molecular FrameworkAliphatic heteromonocyclic compounds
External DescriptorsNot Available
Ontology
OntologyNo ontology term
Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateNot Available
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, Negativesplash10-014i-0019200000-59d2efc778590f2b97212021-10-21View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-05r0-2259000000-798ded01e8e8a31cba7b2021-10-21View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0aor-7359000000-ff62c108169b55c8039e2021-10-21View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0udi-1319100001-2f0590bd1d75e07ff3602021-10-21View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00dj-2439100020-20f6e9325b4eb52fb7ca2021-10-21View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-00dj-7293000002-189360b1de2d404c20032021-10-21View Spectrum
NMRNot Available
ChemSpider IDNot Available
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound IDNot Available
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDNot Available
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