Showing metabocard for Alpha-Trisaccharide (BMDB0006595)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-09-30 23:23:55 UTC
Update Date2020-04-22 15:18:01 UTC
BMDB IDBMDB0006595
Secondary Accession Numbers
  • BMDB06595
Metabolite Identification
Common NameAlpha-Trisaccharide
DescriptionAlpha-Trisaccharide, also known as α-trisaccharide, belongs to the class of organic compounds known as n-acyl-alpha-hexosamines. These are carbohydrate derivatives containing a hexose moiety in which the oxygen atom is replaced by an n-acyl group. Based on a literature review a small amount of articles have been published on Alpha-Trisaccharide.
Structure
Thumb
MOLSDF3D-SDFPDBSMILESInChI View 3D Structure
Synonyms
ValueSource
a-TrisaccharideGenerator
Α-trisaccharideGenerator
3-O-(2-acetamido-2-Deoxy-alpha-D-galactopyranosyl)-2-O-(alpha-L-fucopyranosyl)-D-galactoseHMDB
3-O-(2-acetamido-2-Deoxy-alpha-delta-galactopyranosyl)-2-O-(alpha-L-fucopyranosyl)-delta-galactoseHMDB
O-2-(acetylamino)-2-Deoxy-alpha-D-galactopyranosyl-(1->3)-O-[6-deoxy-alpha-L-galactopyranosyl-(1->2)]- D-galactoseHMDB
O-2-(acetylamino)-2-Deoxy-alpha-delta-galactopyranosyl-(1->3)-O-[6-deoxy-alpha-L-galactopyranosyl-(1->2)]- D-galactoseHMDB
O-[2-acetamido-2-Deoxy-alpha-D-galactosyl-(1->3)]-O-alpha-L-fucopyranosyl-(1->2)- galactose (7ci)HMDB
O-[2-acetamido-2-Deoxy-alpha-delta-galactosyl-(1->3)]-O-alpha-L-fucopyranosyl-(1->2)- galactose (7ci)HMDB
a-Trisaccharide haptenMeSH, HMDB
N-[(2R,3R,4R,5R,6R)-4,5-Dihydroxy-6-(hydroxymethyl)-2-{[(2R,3S,4R)-3,4,5-trihydroxy-2-methyl-1-{[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}pentan-2-yl]oxy}oxan-3-yl]ethanimidateGenerator, HMDB
Chemical FormulaC20H37NO14
Average Molecular Weight515.5061
Monoisotopic Molecular Weight515.221404897
IUPAC NameN-[(2R,3R,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-{[(2R,3S,4R)-3,4,5-trihydroxy-2-methyl-1-{[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}pentan-2-yl]oxy}oxan-3-yl]acetamide
Traditional NameN-[(2R,3R,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-{[(2R,3S,4R)-3,4,5-trihydroxy-2-methyl-1-{[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}pentan-2-yl]oxy}oxan-3-yl]acetamide
CAS Registry Number49777-13-1
SMILES
C[C@@H]1O[C@@H](OC[C@@](C)(O[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2NC(C)=O)[C@@H](O)[C@H](O)CO)[C@@H](O)[C@H](O)[C@@H]1O
InChI Identifier
InChI=1S/C20H37NO14/c1-7-12(26)15(29)16(30)19(33-7)32-6-20(3,17(31)9(25)4-22)35-18-11(21-8(2)24)14(28)13(27)10(5-23)34-18/h7,9-19,22-23,25-31H,4-6H2,1-3H3,(H,21,24)/t7-,9+,10+,11+,12+,13-,14+,15+,16-,17-,18+,19+,20+/m0/s1
InChI KeyPWFTYELYTFERRB-VPTTUCOCSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as n-acyl-alpha-hexosamines. These are carbohydrate derivatives containing a hexose moiety in which the oxygen atom is replaced by an n-acyl group.
KingdomOrganic compounds
Super ClassOrganic oxygen compounds
ClassOrganooxygen compounds
Sub ClassCarbohydrates and carbohydrate conjugates
Direct ParentN-acyl-alpha-hexosamines
Alternative Parents
Substituents
  • Fatty acyl glycoside
  • Fatty acyl glycoside of mono- or disaccharide
  • N-acyl-alpha-hexosamine
  • Alkyl glycoside
  • Disaccharide
  • Glycosyl compound
  • O-glycosyl compound
  • Fatty acyl
  • Oxane
  • Acetamide
  • Carboxamide group
  • Secondary carboxylic acid amide
  • Secondary alcohol
  • Acetal
  • Carboxylic acid derivative
  • Oxacycle
  • Organoheterocyclic compound
  • Polyol
  • Hydrocarbon derivative
  • Organic oxide
  • Alcohol
  • Organopnictogen compound
  • Organic nitrogen compound
  • Primary alcohol
  • Carbonyl group
  • 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-2.9ALOGPS
logP-5.6ChemAxon
logS-0.6ALOGPS
pKa (Strongest Acidic)11.81ChemAxon
pKa (Strongest Basic)-3.5ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count14ChemAxon
Hydrogen Donor Count10ChemAxon
Polar Surface Area248.09 ŲChemAxon
Rotatable Bond Count10ChemAxon
Refractivity111.46 m³·mol⁻¹ChemAxon
Polarizability49.19 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash Key
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-01vk-6310900000-ba4f86f8e2cb8a54f782View in MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (2 TMS) - 70eV, Positivesplash10-01r6-9300026000-9dc2929b44a92994d1f6View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0002-1142920000-4b52c5d85a549d3ae6e6View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-01ot-6896500000-c786ee1ae0fcd53b32c5View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-08i3-5391400000-e5baafd427ea159e6e3aView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-03du-9436520000-b547349879c164eba970View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-01vk-9664400000-60e84c1de5bf5db823ceView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0zfr-9534000000-8c19d51c3220b6798272View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0f6t-0269620000-46e70fa14dffe20890bcView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00kb-1924000000-65cedeab48510b4cb76fView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-000x-9620000000-5132d3aa5ff94acda46cView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-03di-0131970000-8d82b92b2496089e40aaView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0pb9-4120900000-657a4dafedca35b18cf8View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a6u-9341100000-c3daf2af99f0d5391af3View 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 IDHMDB0006595
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB023992
KNApSAcK IDNot Available
Chemspider ID30776580
KEGG Compound IDNot Available
BioCyc IDTrisaccharides
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound53477862
PDB IDNot Available
ChEBI IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available