EMBL-EBI | Chemical Biology | ChEBI

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

CHEBI:151209 - (2R,4S,5R,6R)-5-Acetamido-2-[(2R,3S,4R,5S)-5-acetamido-4-[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,6-trihydroxyhexoxy]-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid

Default Structure
ChEBI IDCHEBI:151209
ChEBI Name(2R,4S,5R,6R)-5-Acetamido-2-[(2R,3S,4R,5S)-5-acetamido-4-[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,6-trihydroxyhexoxy]-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
Stars
SubmitterGareth Owen
DownloadsMolfile
FormulaC27H47N3O19
Net Charge0
Average Mass717.675
Monoisotopic Mass717.28038
SMILESCC(=O)N[C@H]1[C@H](O[C@@H]([C@@H](O)[C@H](O)CO[C@]2(C(=O)O)C[C@H](O)[C@@H](NC(C)=O)[C@H]([C@H](O)[C@H](O)CO)O2)[C@H](CO)NC(C)=O)O[C@H](CO)[C@@H](O)[C@@H]1O
WURCSWURCS=2.0/3,3,2/[h2112h_2*NCC/3=O][a2122h-1b_1-5_2*NCC/3=O][Aad21122h-2a_2-6_5*NCC/3=O]/1-2-3/a3-b1_a6-c2
InChIInChI=1S/C27H47N3O19/c1-9(34)28-12(5-31)23(48-25-18(30-11(3)36)22(43)21(42)16(7-33)47-25)20(41)15(39)8-46-27(26(44)45)4-13(37)17(29-10(2)35)24(49-27)19(40)14(38)6-32/h12-25,31-33,37-43H,4-8H2,1-3H3,(H,28,34)(H,29,35)(H,30,36)(H,44,45)/t12-,13-,14+,15+,16+,17+,18+,19+,20-,21+,22+,23+,24+,25-,27+/m0/s1
InChIKeyWEYJZWBMFUFCOP-CBEONDOWSA-N
ChEBI Ontology
Outgoing Relation(s)
(2R,4S,5R,6R)-5-Acetamido-2-[(2R,3S,4R,5S)-5-acetamido-4-[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,6-trihydroxyhexoxy]-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid (CHEBI:151209) is a neuraminic acids (CHEBI:25508)
Manual XrefsDatabases
G54953IZGlyGen
G54953IZGlyTouCan