EMBL-EBI | Chemical Biology | ChEBI

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

CHEBI:154578 - (2S,4S,5R,6R)-5-Acetamido-2-[(2S,3R,4S,5S,6R)-2-[(2R,3R,4R,5S)-5-acetamido-1,2,4,6-tetrahydroxyhexan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid

Default Structure
ChEBI IDCHEBI:154578
ChEBI Name(2S,4S,5R,6R)-5-Acetamido-2-[(2S,3R,4S,5S,6R)-2-[(2R,3R,4R,5S)-5-acetamido-1,2,4,6-tetrahydroxyhexan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
Stars
SubmitterGareth Owen
DownloadsMolfile
FormulaC25H44N2O19
Net Charge0
Average Mass676.622
Monoisotopic Mass676.25383
SMILESCC(=O)N[C@H]1[C@H]([C@H](O)[C@H](O)CO)O[C@@](O[C@H]2[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]([C@H](O)[C@H](CO)NC(C)=O)[C@H](O)CO)[C@@H]2O)(C(=O)O)C[C@@H]1O
WURCSWURCS=2.0/3,3,2/[h2112h_2*NCC/3=O][a2112h-1b_1-5][Aad21122h-2a_2-6_5*NCC/3=O]/1-2-3/a4-b1_b3-c2
InChIInChI=1S/C25H44N2O19/c1-8(32)26-10(4-28)16(37)20(13(36)6-30)44-23-19(40)22(18(39)14(7-31)43-23)46-25(24(41)42)3-11(34)15(27-9(2)33)21(45-25)17(38)12(35)5-29/h10-23,28-31,34-40H,3-7H2,1-2H3,(H,26,32)(H,27,33)(H,41,42)/t10-,11-,12+,13+,14+,15+,16+,17+,18-,19+,20-,21+,22-,23-,25-/m0/s1
InChIKeyVPJZKIDMBOKBBZ-NMSKXQBQSA-N
ChEBI Ontology
Outgoing Relation(s)
(2S,4S,5R,6R)-5-Acetamido-2-[(2S,3R,4S,5S,6R)-2-[(2R,3R,4R,5S)-5-acetamido-1,2,4,6-tetrahydroxyhexan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid (CHEBI:154578) is a neuraminic acids (CHEBI:25508)
Manual XrefsDatabases
G83251DVGlyTouCan
G83251DVGlyGen