Showing metabocard for Alpha-D-Manp-(1 -> 2)-a-D-Manp-(1 -> 2)-a-D-Manp-(1 -> 3)-b-D-Manp-(1 -> 4)-D-GlcNAcp (BMDB0006699)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-09-30 23:24:57 UTC
Update Date2020-04-22 15:18:16 UTC
BMDB IDBMDB0006699
Secondary Accession Numbers
  • BMDB06699
Metabolite Identification
Common NameAlpha-D-Manp-(1 -> 2)-a-D-Manp-(1 -> 2)-a-D-Manp-(1 -> 3)-b-D-Manp-(1 -> 4)-D-GlcNAcp
DescriptionAlpha-D-Manp-(1 -> 2)-a-D-Manp-(1 -> 2)-a-D-Manp-(1 -> 3)-b-D-Manp-(1 -> 4)-D-GlcNAcp is an extremely weak basic (essentially neutral) compound (based on its pKa).
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
a-D-Manp-(1 -> 2)-a-D-manp-(1 -> 2)-a-D-manp-(1 -> 3)-b-D-manp-(1 -> 4)-D-glcnacpGenerator
Α-D-manp-(1 -> 2)-a-D-manp-(1 -> 2)-a-D-manp-(1 -> 3)-b-D-manp-(1 -> 4)-D-glcnacpGenerator
N-[(2R,3R,4S,5R)-4-{[(2S,3S,4S,5R,6R)-4-{[(2R,3R,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}-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,5,6-trihydroxy-1-oxohexan-2-yl]ethanimidateGenerator
Chemical FormulaC26H45NO21
Average Molecular Weight707.632
Monoisotopic Molecular Weight707.248407473
IUPAC NameN-[(2R,3R,4S,5R)-4-{[(2S,3S,4S,5R,6R)-4-{[(2R,3R,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}-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,5,6-trihydroxy-1-oxohexan-2-yl]ethanimidic acid
Traditional NameN-[(2R,3R,4S,5R)-4-{[(2S,3S,4S,5R,6R)-4-{[(2R,3R,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}-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,5,6-trihydroxy-1-oxohexan-2-yl]ethanimidic acid
CAS Registry NumberNot Available
SMILES
[H][C@@](O)(CO)[C@@]([H])(O[C@]1([H])O[C@]([H])(CO)[C@@]([H])(O)[C@]([H])(O[C@@]2([H])O[C@]([H])(CO)[C@@]([H])(O)[C@]([H])(O)[C@@]2([H])O[C@@]2([H])O[C@]([H])(CO)[C@@]([H])(O)[C@]([H])(O)[C@]2([H])O)[C@]1([H])O)[C@]([H])(O)[C@]([H])(C=O)N=C(C)O
InChI Identifier
InChI=1S/C26H45NO21/c1-7(33)27-8(2-28)13(35)21(9(34)3-29)46-25-20(42)22(16(38)12(6-32)44-25)47-26-23(18(40)15(37)11(5-31)45-26)48-24-19(41)17(39)14(36)10(4-30)43-24/h2,8-26,29-32,34-42H,3-6H2,1H3,(H,27,33)/t8-,9+,10+,11+,12+,13+,14+,15+,16+,17-,18-,19-,20-,21+,22-,23+,24+,25-,26+/m0/s1
InChI KeyPOROYQINIQHUGJ-QMPSLUANSA-N
Chemical Taxonomy
ClassificationNot classified
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-2.7ALOGPS
logP-8.3ChemAxon
logS-0.54ALOGPS
pKa (Strongest Acidic)5.52ChemAxon
pKa (Strongest Basic)-3.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count22ChemAxon
Hydrogen Donor Count14ChemAxon
Polar Surface Area368.03 ŲChemAxon
Rotatable Bond Count15ChemAxon
Refractivity146.21 m³·mol⁻¹ChemAxon
Polarizability65.86 ųChemAxon
Number of Rings3ChemAxon
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, Positivesplash10-0g0x-0298076100-117083fc22da791bfd60View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0udi-5955031000-645fbd7cc83b74c7e41eView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0h90-4795112000-0de2419eb102d19f401cView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0570-2311049100-c5a236ab8a9755851a08View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-004r-4932025000-b604e57e8648134cd2cfView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-00b9-5942000000-d4cf60b2f178ef50f4d6View 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