EMBL-EBI | Chemical Biology | ChEBI

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

CHEBI:154642 - (4S,5R,6R)-5-Acetamido-6-[(1S,2R)-2-[(2R,3R,4S,5S,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-1,3-dihydroxypropyl]-2,4-dihydroxyoxane-2-carboxylic acid

Default Structure
ChEBI IDCHEBI:154642
ChEBI Name(4S,5R,6R)-5-Acetamido-6-[(1S,2R)-2-[(2R,3R,4S,5S,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-1,3-dihydroxypropyl]-2,4-dihydroxyoxane-2-carboxylic acid
Stars
SubmitterGareth Owen
DownloadsMolfile
FormulaC23H39NO19
Net Charge0
Average Mass633.553
Monoisotopic Mass633.21163
SMILESCC(=O)N[C@H]1[C@H]([C@H](O)[C@@H](CO)O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@H]2O)OC(O)(C(=O)O)C[C@@H]1O
WURCSWURCS=2.0/2,3,2/[Aad21122h-2x_2-6_5*NCC/3=O][a2112h-1b_1-5]/1-2-2/a8-b1_b3-c1
InChIInChI=1S/C23H39NO19/c1-6(28)24-11-7(29)2-23(38,22(36)37)43-18(11)13(31)9(4-26)40-21-17(35)19(14(32)10(5-27)41-21)42-20-16(34)15(33)12(30)8(3-25)39-20/h7-21,25-27,29-35,38H,2-5H2,1H3,(H,24,28)(H,36,37)/t7-,8+,9+,10+,11+,12-,13+,14-,15-,16+,17+,18+,19-,20-,21+,23?/m0/s1
InChIKeyBCLWSOJDZKSIJM-GOPGWVAGSA-N
ChEBI Ontology
Outgoing Relation(s)
(4S,5R,6R)-5-Acetamido-6-[(1S,2R)-2-[(2R,3R,4S,5S,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-1,3-dihydroxypropyl]-2,4-dihydroxyoxane-2-carboxylic acid (CHEBI:154642) is a neuraminic acids (CHEBI:25508)
Synonyms  Source
beta-D-galacto-hexopyranosyl-(1->3)-beta-D-galacto-hexopyranosyl-(1->8)-5-acetamido-3,5-dideoxy-D-glycero-D-galacto-non-2-ulopyranosonic acidSUBMITTER
Gal(b1-3)Gal(b1-8)NeuAcSUBMITTER
Manual XrefsDatabases
G89547MEGlyTouCan