Showing metabocard for Alpha-Tetrasaccharide (BMDB0000445)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-09-30 22:30:51 UTC
Update Date2020-04-22 15:03:38 UTC
BMDB IDBMDB0000445
Secondary Accession Numbers
  • BMDB00445
Metabolite Identification
Common NameAlpha-Tetrasaccharide
DescriptionAlpha-Tetrasaccharide belongs to the class of organic compounds known as oligosaccharides. These are carbohydrates made up of 3 to 10 monosaccharide units linked to each other through glycosidic bonds. Based on a literature review very few articles have been published on Alpha-Tetrasaccharide.
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
a-TetrasaccharideGenerator
Α-tetrasaccharideGenerator
a-D-GalNAc-(1->3)[a-L-fuc-(1->2)]-b-D-gal-(1->4)-D-GLCHMDB
alpha-D-GalNAc-(1->3)[a-L-fuc-(1->2)]-beta-D-gal-(1->4)-D-GLCHMDB
alpha-delta-GalNAc-(1->3)[a-L-fuc-(1->2)]-beta-delta-gal-(1->4)-delta-GLCHMDB
O-2-(Acetylamino)-2-deoxy-a-D-galactopyranosyl-(1->3)-O-[6-deoxy-a-L-galactopyranosyl-(1->2)]-O-b-D-galactopyranosyl-(1->4)-D-glucoseHMDB
O-2-(Acetylamino)-2-deoxy-alpha-D-galactopyranosyl-(1->3)-O-[6-deoxy-alpha-L-galactopyranosyl-(1->2)]-O-beta-D-galactopyranosyl-(1->4)-D-glucoseHMDB
O-2-(Acetylamino)-2-deoxy-alpha-delta-galactopyranosyl-(1->3)-O-[6-deoxy-alpha-L-galactopyranosyl-(1->2)]-O-beta-delta-galactopyranosyl-(1->4)-delta-glucoseHMDB
GalNAc-1-3-(fuc-1-2)gal-1-4-GLC-paHMDB
N-Acetylgalactosaminyl-1-3-(fucopyranosyl-1-2)-galactopyranosyl-1-4-glucopyranosyl-pyridylaminoHMDB
N-[(2R,3R,4R,5R,6R)-4,5-Dihydroxy-2-{[(2R,3S,4S,5R,6S)-3-hydroxy-2-(hydroxymethyl)-6-{[(2R,3R,4R,5R)-1,2,4,5-tetrahydroxy-6-oxohexan-3-yl]oxy}-5-{[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-4-yl]oxy}-6-(hydroxymethyl)oxan-3-yl]ethanimidateHMDB
Chemical FormulaC26H45NO20
Average Molecular Weight691.6302
Monoisotopic Molecular Weight691.253492885
IUPAC NameN-[(2R,3R,4R,5R,6R)-4,5-dihydroxy-2-{[(2R,3S,4S,5R,6S)-3-hydroxy-2-(hydroxymethyl)-6-{[(2R,3R,4R,5R)-1,2,4,5-tetrahydroxy-6-oxohexan-3-yl]oxy}-5-{[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-4-yl]oxy}-6-(hydroxymethyl)oxan-3-yl]acetamide
Traditional NameN-[(2R,3R,4R,5R,6R)-4,5-dihydroxy-2-{[(2R,3S,4S,5R,6S)-3-hydroxy-2-(hydroxymethyl)-6-{[(2R,3R,4R,5R)-1,2,4,5-tetrahydroxy-6-oxohexan-3-yl]oxy}-5-{[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-4-yl]oxy}-6-(hydroxymethyl)oxan-3-yl]acetamide
CAS Registry Number59957-92-5
SMILES
[H][C@@](O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O[C@@]2([H])O[C@H](CO)[C@H](O)[C@H](O)[C@H]2NC(C)=O)[C@H]1O[C@]1([H])O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]1O)([C@H](O)CO)[C@H](O)[C@@H](O)C=O
InChI Identifier
InChI=1S/C26H45NO20/c1-7-14(35)19(40)20(41)25(42-7)47-23-22(46-24-13(27-8(2)32)18(39)16(37)11(5-30)43-24)17(38)12(6-31)44-26(23)45-21(10(34)4-29)15(36)9(33)3-28/h3,7,9-26,29-31,33-41H,4-6H2,1-2H3,(H,27,32)/t7-,9-,10+,11+,12+,13+,14+,15+,16-,17-,18+,19+,20-,21+,22-,23+,24+,25-,26-/m0/s1
InChI KeyDLJLMAWPOOWMRF-BFJQYDNNSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as oligosaccharides. These are carbohydrates made up of 3 to 10 monosaccharide units linked to each other through glycosidic bonds.
KingdomOrganic compounds
Super ClassOrganic oxygen compounds
ClassOrganooxygen compounds
Sub ClassCarbohydrates and carbohydrate conjugates
Direct ParentOligosaccharides
Alternative Parents
Substituents
  • Oligosaccharide
  • Fatty acyl glycoside
  • N-acyl-alpha-hexosamine
  • Alkyl glycoside
  • Glycosyl compound
  • O-glycosyl compound
  • Beta-hydroxy aldehyde
  • Fatty acyl
  • Oxane
  • Acetamide
  • Alpha-hydroxyaldehyde
  • Carboxamide group
  • Secondary carboxylic acid amide
  • Secondary alcohol
  • Acetal
  • Carboxylic acid derivative
  • Oxacycle
  • Organoheterocyclic compound
  • Polyol
  • Hydrocarbon derivative
  • Alcohol
  • Organic oxide
  • Carbonyl group
  • Organopnictogen compound
  • Aldehyde
  • Primary alcohol
  • Organic nitrogen compound
  • Organonitrogen compound
  • Aliphatic heteromonocyclic compound
Molecular FrameworkAliphatic heteromonocyclic compounds
External DescriptorsNot Available
Ontology
StatusExpected but not Quantified
Origin
  • Endogenous
BiofunctionNot Available
ApplicationNot Available
Cellular locations
  • 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-2.2ALOGPS
logP-8.1ChemAxon
logS-0.83ALOGPS
pKa (Strongest Acidic)11.47ChemAxon
pKa (Strongest Basic)-3.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count20ChemAxon
Hydrogen Donor Count13ChemAxon
Polar Surface Area344.31 ŲChemAxon
Rotatable Bond Count14ChemAxon
Refractivity144.14 m³·mol⁻¹ChemAxon
Polarizability64.14 ųChemAxon
Number of Rings3ChemAxon
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, Positivesplash10-03k9-8100019000-a3169055fc49c837f653View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0259-1900168000-6e8612d8535ac393dc1cView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-03gi-4903241000-572debae5a05629928dfView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-08ir-9802431000-30fd58020758ef98bd12View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-03dr-5200294000-be9380baa9c2f155e5d0View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-08or-6921145000-f49caa255ebecf201c95View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-08or-7910300000-fe0416b6f491d7a24bdaView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-01ox-2000009000-3076432becd489fcb683View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0bt9-9300127000-c3f2b2a8bdf06f1a202aView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-052f-9013412000-670dc9d932a1be208dcfView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-076u-0000059000-dc8e874db552714387baView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-001i-2219262000-eabe0d5734f7f24904fdView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-00fs-9202000000-7b3bbe0e246a747e54a9View 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 Locations
  • Cytoplasm
Biospecimen LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
HMDB IDHMDB0000445
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB022050
KNApSAcK IDNot Available
Chemspider ID13628089
KEGG Compound IDC06768
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN ID5434
PubChem Compound21252248
PDB IDNot Available
ChEBI IDNot Available
References
Synthesis ReferenceNarimatsu, Hisashi; Kudo, Takashi; Sasaki, Katsutoshi. Cloning of cDNA or gene for a1,3-Fucosyltransferase Fuc-TIX from mouse and human and use of the encoding sequences and protein products. PCT Int. Appl. (2000), 172 pp. CODEN: PIXXD2 WO 2000006708 A1 20000210 CAN 132:148489 AN 2000:98730
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available