Showing metabocard for Neu5Aca2-3Galb1-3GlcN(Neu5Aca2-6)(Fuca1-4)Acb1-3Galb1-4Glc (BMDB0006677)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-09-30 23:24:44 UTC
Update Date2020-04-22 15:18:13 UTC
BMDB IDBMDB0006677
Secondary Accession Numbers
  • BMDB06677
Metabolite Identification
Common NameNeu5Aca2-3Galb1-3GlcN(Neu5Aca2-6)(Fuca1-4)Acb1-3Galb1-4Glc
DescriptionNeu5Aca2-3Galb1-3GlcN(Neu5Aca2-6)(Fuca1-4)Acb1-3Galb1-4Glc belongs to the class of organic compounds known as n-acylneuraminic acids. These are neuraminic acids carrying an N-acyl substituent. Based on a literature review very few articles have been published on Neu5Aca2-3Galb1-3GlcN(Neu5Aca2-6)(Fuca1-4)Acb1-3Galb1-4Glc.
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
O-(N-Acetyl-alpha-neuraminosyl)-(2->6)-O-[O-(N-acetyl-alpha-neuraminosyl)-(2->3)-beta-D-galactopyranosyl-(1->3)]-O-2-(acetylamino)-2-deoxy-beta-D-glucopyranosyl-(1->3)-O-beta-D-galactopyranosyl-(1->4)-O-[6-deoxy-alpha-L-galactopyranosyl-(1->3)]- D-glucoseHMDB
O-(N-Acetyl-alpha-neuraminosyl)-(2->6)-O-[O-(N-acetyl-alpha-neuraminosyl)-(2->3)-beta-delta-galactopyranosyl-(1->3)]-O-2-(acetylamino)-2-deoxy-beta-delta-glucopyranosyl-(1->3)-O-beta-delta-galactopyranosyl-(1->4)-O-[6-deoxy-alpha-L-galactopyranosyl-(1->3)]- D-glucoseHMDB
2-({2-[(2-{[3,5-dihydroxy-2-(hydroxymethyl)-6-({1,2,5-trihydroxy-6-oxo-4-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]hexan-3-yl}oxy)oxan-4-yl]oxy}-5-hydroxy-6-[({4-hydroxy-5-[(1-hydroxyethylidene)amino]-6-(1,2,3-trihydroxypropyl)oxan-2-yl}oxy)methyl]-3-[(1-hydroxyethylidene)amino]oxan-4-yl)oxy]-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl}oxy)-4-hydroxy-5-[(1-hydroxyethylidene)amino]-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylateGenerator, HMDB
Chemical FormulaC53H89N3O39
Average Molecular Weight1392.2705
Monoisotopic Molecular Weight1391.507320121
IUPAC Name2-({2-[(2-{[3,5-dihydroxy-2-(hydroxymethyl)-6-({1,2,5-trihydroxy-6-oxo-4-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]hexan-3-yl}oxy)oxan-4-yl]oxy}-3-acetamido-6-({[5-acetamido-4-hydroxy-6-(1,2,3-trihydroxypropyl)oxan-2-yl]oxy}methyl)-5-hydroxyoxan-4-yl)oxy]-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl}oxy)-5-acetamido-4-hydroxy-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid
Traditional Name2-({2-[(2-{[3,5-dihydroxy-2-(hydroxymethyl)-6-({1,2,5-trihydroxy-6-oxo-4-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]hexan-3-yl}oxy)oxan-4-yl]oxy}-3-acetamido-6-({[5-acetamido-4-hydroxy-6-(1,2,3-trihydroxypropyl)oxan-2-yl]oxy}methyl)-5-hydroxyoxan-4-yl)oxy]-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl}oxy)-5-acetamido-4-hydroxy-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid
CAS Registry Number127783-56-6
SMILES
CC1OC(OC(C(O)C=O)C(OC2OC(CO)C(O)C(OC3OC(COC4CC(O)C(NC(C)=O)C(O4)C(O)C(O)CO)C(O)C(OC4OC(CO)C(O)C(OC5(CC(O)C(NC(C)=O)C(O5)C(O)C(O)CO)C(O)=O)C4O)C3NC(C)=O)C2O)C(O)CO)C(O)C(O)C1O
InChI Identifier
InChI=1S/C53H89N3O39/c1-14-31(72)37(78)38(79)49(85-14)90-41(22(70)9-59)42(23(71)10-60)91-50-39(80)46(34(75)24(11-61)86-50)93-48-30(56-17(4)65)44(36(77)26(88-48)13-84-27-5-18(66)28(54-15(2)63)43(89-27)32(73)20(68)7-57)92-51-40(81)47(35(76)25(12-62)87-51)95-53(52(82)83)6-19(67)29(55-16(3)64)45(94-53)33(74)21(69)8-58/h9,14,18-51,57-58,60-62,66-81H,5-8,10-13H2,1-4H3,(H,54,63)(H,55,64)(H,56,65)(H,82,83)
InChI KeyKJKXUFHSXFKOSF-UHFFFAOYSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as n-acylneuraminic acids. These are neuraminic acids carrying an N-acyl substituent.
KingdomOrganic compounds
Super ClassOrganic oxygen compounds
ClassOrganooxygen compounds
Sub ClassCarbohydrates and carbohydrate conjugates
Direct ParentN-acylneuraminic acids
Alternative Parents
Substituents
  • Oligosaccharide
  • N-acylneuraminic acid
  • Neuraminic acid
  • N-acyl-alpha-hexosamine
  • Fatty acyl glycoside
  • C-glucuronide
  • Alkyl glycoside
  • O-glycosyl compound
  • Glycosyl compound
  • C-glycosyl compound
  • Ketal
  • Fatty acyl
  • Pyran
  • Oxane
  • Acetamide
  • Alpha-hydroxyaldehyde
  • Secondary carboxylic acid amide
  • Secondary alcohol
  • Carboxamide group
  • Acetal
  • Carboxylic acid derivative
  • Carboxylic acid
  • Oxacycle
  • Organoheterocyclic compound
  • Monocarboxylic acid or derivatives
  • Polyol
  • Alcohol
  • Hydrocarbon derivative
  • Carbonyl group
  • Aldehyde
  • Organic nitrogen compound
  • Organopnictogen compound
  • Primary alcohol
  • Organic oxide
  • Organonitrogen compound
  • Aliphatic heteromonocyclic compound
Molecular FrameworkAliphatic heteromonocyclic compounds
External DescriptorsNot Available
Ontology
StatusExpected but not Quantified
Origin
  • Endogenous
BiofunctionNot Available
ApplicationNot Available
Cellular locationsNot Available
Physical Properties
StateSolid
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP-2.6ALOGPS
logP-15ChemAxon
logS-1.1ALOGPS
pKa (Strongest Acidic)2.87ChemAxon
pKa (Strongest Basic)-3.9ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count39ChemAxon
Hydrogen Donor Count25ChemAxon
Polar Surface Area677.26 ŲChemAxon
Rotatable Bond Count30ChemAxon
Refractivity290.76 m³·mol⁻¹ChemAxon
Polarizability131.73 ųChemAxon
Number of Rings6ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash Key
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00fr-1139000002-b3e463dc76cd98cd8b3cView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0fai-9315100006-07997043974344c5d079View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-004i-5936000404-d39704b5ad5d3005a239View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-03l0-1209000000-f5127390ad761c1e0fe2View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0ab9-3229000000-f20548011b164f549628View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0c29-3439230000-59593dc57d074be2eeaaView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-008c-9077000000-5c5f6d65859852f4e9c9View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-01wf-4459000000-0773f54344aa2f6001f7View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0006-9604000102-8498958fd312fa6a5ec5View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-004r-0793000000-8c437fcfece8b71a0820View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-004i-1921000000-0473e2cce40723c974a2View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a4i-8947000000-e3ef4f144f6b30bcca08View in MoNA
1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)Not AvailableView in JSpectraViewer
1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)Not AvailableView in JSpectraViewer
1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)Not AvailableView in JSpectraViewer
1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)Not AvailableView in JSpectraViewer
1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)Not AvailableView in JSpectraViewer
1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)Not AvailableView in JSpectraViewer
1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)Not AvailableView in JSpectraViewer
1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)Not AvailableView in JSpectraViewer
1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)Not AvailableView in JSpectraViewer
1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)Not AvailableView in JSpectraViewer
1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)Not AvailableView in JSpectraViewer
1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)Not AvailableView in JSpectraViewer
1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)Not AvailableView in JSpectraViewer
1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)Not AvailableView in JSpectraViewer
1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)Not AvailableView in JSpectraViewer
1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)Not AvailableView in JSpectraViewer
1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)Not AvailableView in JSpectraViewer
1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)Not AvailableView in JSpectraViewer
1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)Not AvailableView in JSpectraViewer
1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)Not AvailableView in JSpectraViewer
Biological Properties
Cellular LocationsNot Available
Biospecimen LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
HMDB IDHMDB0006677
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB024023
KNApSAcK IDNot Available
Chemspider ID17216401
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound22833677
PDB IDNot Available
ChEBI IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available