Showing metabocard for O-(N-acetyl-a-neuraminosyl)-(2->6)-O-b-D-galactopyranosyl-(1->4)-O-2-(acetylamino)-2-deoxy-b-D-glucopyranosyl-(1->3)-O-[O-6-deoxy-a-L-galactopyranosyl-(1->3)-O-[b-D-galactopyranosyl-(1->4)]-2-(acetylamino)-2-deoxy-b-D-glucopyranosyl-(1->6)]-O-b-D-mannopyr (BMDB0006669)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-09-30 23:24:42 UTC
Update Date2020-03-13 16:42:35 UTC
BMDB IDBMDB0006669
Secondary Accession Numbers
  • BMDB06669
Metabolite Identification
Common NameO-(N-acetyl-a-neuraminosyl)-(2->6)-O-b-D-galactopyranosyl-(1->4)-O-2-(acetylamino)-2-deoxy-b-D-glucopyranosyl-(1->3)-O-[O-6-deoxy-a-L-galactopyranosyl-(1->3)-O-[b-D-galactopyranosyl-(1->4)]-2-(acetylamino)-2-deoxy-b-D-glucopyranosyl-(1->6)]-O-b-D-mannopyr
DescriptionO-(N-acetyl-a-neuraminosyl)-(2->6)-O-b-D-galactopyranosyl-(1->4)-O-2-(acetylamino)-2-deoxy-b-D-glucopyranosyl-(1->3)-O-[O-6-deoxy-a-L-galactopyranosyl-(1->3)-O-[b-D-galactopyranosyl-(1->4)]-2-(acetylamino)-2-deoxy-b-D-glucopyranosyl-(1->6)]-O-b-D-mannopyr is an extremely weak basic (essentially neutral) compound (based on its pKa).
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
(2R,4S,5R,6R)-2-{[(2R,3R,4S,5R,6S)-6-{[(2R,3S,4R,5R,6S)-6-{[(2R,3S,4S,5R,6S)-3,5-dihydroxy-2-({[(2S,3R,4R,5S,6R)-3-[(1-hydroxyethylidene)amino]-6-(hydroxymethyl)-5-{[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4-{[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}methyl)-6-{[(2R,3R,4R,5R)-1,2,4,5-tetrahydroxy-6-oxohexan-3-yl]oxy}oxan-4-yl]oxy}-4-hydroxy-5-[(1-hydroxyethylidene)amino]-2-(hydroxymethyl)oxan-3-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methoxy}-4-hydroxy-5-[(1-hydroxyethylidene)amino]-6-[(2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylateGenerator
Chemical FormulaC57H95N3O43
Average Molecular Weight1510.365
Monoisotopic Molecular Weight1509.533928731
IUPAC Name(2R,4S,5R,6R)-2-{[(2R,3R,4S,5R,6S)-6-{[(2R,3S,4R,5R,6S)-6-{[(2R,3S,4S,5R,6S)-3,5-dihydroxy-2-({[(2S,3R,4R,5S,6R)-3-[(1-hydroxyethylidene)amino]-6-(hydroxymethyl)-5-{[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4-{[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}methyl)-6-{[(2R,3R,4R,5R)-1,2,4,5-tetrahydroxy-6-oxohexan-3-yl]oxy}oxan-4-yl]oxy}-4-hydroxy-5-[(1-hydroxyethylidene)amino]-2-(hydroxymethyl)oxan-3-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methoxy}-4-hydroxy-5-[(1-hydroxyethylidene)amino]-6-[(2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
Traditional Name(2R,4S,5R,6R)-2-{[(2R,3R,4S,5R,6S)-6-{[(2R,3S,4R,5R,6S)-6-{[(2R,3S,4S,5R,6S)-3,5-dihydroxy-2-({[(2S,3R,4R,5S,6R)-3-[(1-hydroxyethylidene)amino]-6-(hydroxymethyl)-5-{[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4-{[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}methyl)-6-{[(2R,3R,4R,5R)-1,2,4,5-tetrahydroxy-6-oxohexan-3-yl]oxy}oxan-4-yl]oxy}-4-hydroxy-5-[(1-hydroxyethylidene)amino]-2-(hydroxymethyl)oxan-3-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methoxy}-4-hydroxy-5-[(1-hydroxyethylidene)amino]-6-[(2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
CAS Registry NumberNot Available
SMILES
[H][C@@](O)(CO)C([H])(O)[C@]1([H])O[C@@](C[C@]([H])(O)[C@@]1([H])N=C(C)O)(OC[C@@]1([H])O[C@@]([H])(O[C@]2([H])[C@@]([H])(CO)O[C@@]([H])(O[C@@]3([H])[C@@]([H])(O)[C@@]([H])(CO[C@@]4([H])O[C@]([H])(CO)[C@@]([H])(O[C@]5([H])O[C@]([H])(CO)[C@]([H])(O)[C@]([H])(O)[C@@]5([H])O)[C@]([H])(O[C@]5([H])O[C@@]([H])(C)[C@@]([H])(O)[C@@]([H])(O)[C@]5([H])O)[C@@]4([H])N=C(C)O)O[C@@]([H])(O[C@]([H])([C@]([H])(O)CO)[C@]([H])(O)[C@@]([H])(O)C=O)[C@]3([H])O)[C@]([H])(N=C(C)O)[C@@]2([H])O)[C@]([H])(O)[C@@]([H])(O)[C@@]1([H])O)C(O)=O
InChI Identifier
InChI=1S/C57H95N3O43/c1-14-30(74)37(81)40(84)52(92-14)101-48-29(60-17(4)69)50(94-24(11-66)46(48)100-53-41(85)38(82)33(77)22(9-64)93-53)90-12-25-35(79)49(43(87)55(96-25)98-44(21(73)8-63)31(75)19(71)6-61)102-51-28(59-16(3)68)36(80)45(23(10-65)95-51)99-54-42(86)39(83)34(78)26(97-54)13-91-57(56(88)89)5-18(70)27(58-15(2)67)47(103-57)32(76)20(72)7-62/h6,14,18-55,62-66,70-87H,5,7-13H2,1-4H3,(H,58,67)(H,59,68)(H,60,69)(H,88,89)/t14-,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-,57+/m0/s1
InChI KeyIOKUYBHFAWYJCU-ZRMRVMIXSA-N
Chemical Taxonomy
ClassificationNot classified
Ontology
StatusExpected but not Quantified
OriginNot Available
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-2ALOGPS
logP-14ChemAxon
logS-0.81ALOGPS
pKa (Strongest Acidic)2.88ChemAxon
pKa (Strongest Basic)-3.9ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count46ChemAxon
Hydrogen Donor Count27ChemAxon
Polar Surface Area746.65 ŲChemAxon
Rotatable Bond Count31ChemAxon
Refractivity314.32 m³·mol⁻¹ChemAxon
Polarizability141.6 ųChemAxon
Number of Rings7ChemAxon
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, Positivesplash10-0006-2105900010-14eaa73a74c8beb5a0fbView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0536-9437800032-6a17cbf8f8d7f612bd3eView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-000x-6866900043-11c06e41b0debff86be0View in MoNA
Biological Properties
Cellular LocationsNot Available
Biospecimen LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem CompoundNot Available
PDB IDNot Available
ChEBI IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available