Showing metabocard for N-Acetyl-6-O-L-fucosyl-D-glucosamine (BMDB0002220)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-09-30 22:52:50 UTC
Update Date2020-04-22 15:10:15 UTC
BMDB IDBMDB0002220
Secondary Accession Numbers
  • BMDB02220
Metabolite Identification
Common NameN-Acetyl-6-O-L-fucosyl-D-glucosamine
DescriptionN-Acetyl-6-O-L-fucosyl-D-glucosamine is an extremely weak basic (essentially neutral) compound (based on its pKa).
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
N-[(2R,3R,4S,5S)-3,4,5-Trihydroxy-1-oxo-6-{[(3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}hexan-2-yl]ethanimidateGenerator
Chemical FormulaC14H25NO10
Average Molecular Weight367.351
Monoisotopic Molecular Weight367.147846009
IUPAC NameN-[(2R,3R,4S,5S)-3,4,5-trihydroxy-1-oxo-6-{[(3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}hexan-2-yl]ethanimidic acid
Traditional NameN-[(2R,3R,4S,5S)-3,4,5-trihydroxy-1-oxo-6-{[(3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}hexan-2-yl]ethanimidic acid
CAS Registry NumberNot Available
SMILES
[H][C@](O)(COC1([H])O[C@@]([H])(C)[C@@]([H])(O)[C@@]([H])(O)[C@]1([H])O)[C@@]([H])(O)[C@]([H])(O)[C@]([H])(C=O)N=C(C)O
InChI Identifier
InChI=1S/C14H25NO10/c1-5-9(19)12(22)13(23)14(25-5)24-4-8(18)11(21)10(20)7(3-16)15-6(2)17/h3,5,7-14,18-23H,4H2,1-2H3,(H,15,17)/t5-,7-,8-,9+,10+,11+,12+,13-,14?/m0/s1
InChI KeyYBWAUUBLHOFOPK-RQKHFBPKSA-N
Chemical Taxonomy
ClassificationNot classified
Ontology
StatusExpected but not Quantified
Origin
  • Endogenous
BiofunctionNot Available
ApplicationNot Available
Cellular locations
  • Cell membrane
  • Cytoplasm
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-3.8ChemAxon
logS-0.87ALOGPS
pKa (Strongest Acidic)5.57ChemAxon
pKa (Strongest Basic)-3.5ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count11ChemAxon
Hydrogen Donor Count7ChemAxon
Polar Surface Area189.5 ŲChemAxon
Rotatable Bond Count8ChemAxon
Refractivity79.84 m³·mol⁻¹ChemAxon
Polarizability35.25 ųChemAxon
Number of Rings1ChemAxon
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, Positivesplash10-0uxr-0219000000-7589659505848395b1a3View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0zfr-9821000000-b93d6dfd462820cc1109View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0w29-7910000000-8b6f408b56bbb5886389View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0cea-1923000000-7b7f59182b35a8e08290View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0lxt-5911000000-bb67bbe8b763fccf568bView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4i-9710000000-a6893072791480d2f15cView in MoNA
Biological Properties
Cellular Locations
  • Cell membrane
  • Cytoplasm
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