EMBL-EBI | Chemical Biology | ChEBI

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

CHEBI:148684 - (2R,4S,5R,6R)-5-Acetamido-2-[(2R,3S,4R,5S)-5-acetamido-2,3,6-trihydroxy-4-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(sulfooxymethyl)oxan-2-yl]oxyhexoxy]-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid

Default Structure
ChEBI IDCHEBI:148684
ChEBI Name(2R,4S,5R,6R)-5-Acetamido-2-[(2R,3S,4R,5S)-5-acetamido-2,3,6-trihydroxy-4-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(sulfooxymethyl)oxan-2-yl]oxyhexoxy]-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
Stars
SubmitterGareth Owen
DownloadsMolfile
FormulaC25H44N2O22S
Net Charge0
Average Mass756.686
Monoisotopic Mass756.21064
SMILESCC(=O)N[C@H]1[C@H]([C@H](O)[C@H](O)CO)O[C@@](OC[C@@H](O)[C@H](O)[C@H](O[C@@H]2O[C@H](COS(=O)(=O)O)[C@H](O)[C@H](O)[C@H]2O)[C@H](CO)NC(C)=O)(C(=O)O)C[C@@H]1O
WURCSWURCS=2.0/3,3,2/[h2112h_2*NCC/3=O][a2112h-1b_1-5_6*OSO/3=O/3=O][Aad21122h-2a_2-6_5*NCC/3=O]/1-2-3/a3-b1_a6-c2
InChIInChI=1S/C25H44N2O22S/c1-8(30)26-10(4-28)21(48-23-20(39)19(38)18(37)14(47-23)7-46-50(42,43)44)17(36)13(34)6-45-25(24(40)41)3-11(32)15(27-9(2)31)22(49-25)16(35)12(33)5-29/h10-23,28-29,32-39H,3-7H2,1-2H3,(H,26,30)(H,27,31)(H,40,41)(H,42,43,44)/t10-,11-,12+,13+,14+,15+,16+,17-,18-,19-,20+,21+,22+,23-,25+/m0/s1
InChIKeyVVYIGLJEGADNPA-PJRPEFJWSA-N
ChEBI Ontology
Outgoing Relation(s)
(2R,4S,5R,6R)-5-Acetamido-2-[(2R,3S,4R,5S)-5-acetamido-2,3,6-trihydroxy-4-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(sulfooxymethyl)oxan-2-yl]oxyhexoxy]-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid (CHEBI:148684) is a neuraminic acids (CHEBI:25508)
Manual XrefsDatabases
G29386CSGlyTouCan
G29386CSGlyGen