EMBL-EBI | Chemical Biology | ChEBI

Example searches: iron*, InChI=1S/CH4O/c1-2/h2H,1H3, caffeine | Advanced Search

CHEBI:149117 - (4S,5R,6R)-5-Acetamido-4-[(2S,3R,4R,5R,6R)-5-[(2S,3R,4R,5R,6R)-3-acetamido-5-hydroxy-6-(hydroxymethyl)-4-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid

Default Structure
ChEBI IDCHEBI:149117
ChEBI Name(4S,5R,6R)-5-Acetamido-4-[(2S,3R,4R,5R,6R)-5-[(2S,3R,4R,5R,6R)-3-acetamido-5-hydroxy-6-(hydroxymethyl)-4-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
Stars
SubmitterGareth Owen
DownloadsMolfile
FormulaC31H52N2O24
Net Charge0
Average Mass836.747
Monoisotopic Mass836.29100
SMILESCC(=O)N[C@H]1[C@H](O[C@@H]2[C@H](O)[C@@H](O)[C@@H](O[C@H]3CC(O)(C(=O)O)O[C@@H]([C@H](O)[C@H](O)CO)[C@@H]3NC(C)=O)O[C@@H]2CO)O[C@H](CO)[C@H](O)[C@@H]1O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O
WURCSWURCS=2.0/4,4,3/[Aad21122h-2x_2-6_5*NCC/3=O][a2112h-1a_1-5][a2112h-1b_1-5_2*NCC/3=O][a2112h-1b_1-5]/1-2-3-4/a4-b1_b4-c1_c3-d1
InChIInChI=1S/C31H52N2O24/c1-8(38)32-15-11(3-31(50,30(48)49)57-26(15)17(41)10(40)4-34)51-28-23(47)21(45)24(14(7-37)54-28)55-27-16(33-9(2)39)25(19(43)13(6-36)52-27)56-29-22(46)20(44)18(42)12(5-35)53-29/h10-29,34-37,40-47,50H,3-7H2,1-2H3,(H,32,38)(H,33,39)(H,48,49)/t10-,11+,12-,13-,14-,15-,16-,17-,18+,19+,20+,21-,22-,23-,24+,25-,26-,27+,28+,29+,31?/m1/s1
InChIKeyIIHWVXCAPTUENX-LMFZNEAYSA-N
ChEBI Ontology
Outgoing Relation(s)
(4S,5R,6R)-5-Acetamido-4-[(2S,3R,4R,5R,6R)-5-[(2S,3R,4R,5R,6R)-3-acetamido-5-hydroxy-6-(hydroxymethyl)-4-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid (CHEBI:149117) is a neuraminic acids (CHEBI:25508)
Synonyms  Source
beta-D-galacto-hexopyranosyl-(1->3)-2-acetamido-2-deoxy-beta-D-galacto-hexopyranosyl-(1->4)-alpha-D-galacto-hexopyranosyl-(1->4)-5-acetamido-3,5-dideoxy-D-glycero-D-galacto-non-2-ulopyranosonic acidSUBMITTER
Gal(b1-3)GalNAc(b1-4)Gal(a1-4)NeuAcSUBMITTER
Manual XrefsDatabases
G25319CAGlyTouCan
G25319CAGlyGen