EMBL-EBI | Chemical Biology | ChEBI

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

CHEBI:150214 - (2S,4S,5R,6R)-5-Acetamido-2-[(2R,3R,4S,5S,6R)-2-[(2S,3R,4S,5R)-2-acetamido-1,4,5-trihydroxy-6-sulfooxyhexan-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:150214
ChEBI Name(2S,4S,5R,6R)-5-Acetamido-2-[(2R,3R,4S,5S,6R)-2-[(2S,3R,4S,5R)-2-acetamido-1,4,5-trihydroxy-6-sulfooxyhexan-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
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@@](O[C@H]2[C@@H](O)[C@@H](CO)O[C@@H](O[C@@H]([C@@H](O)[C@H](O)COS(=O)(=O)O)[C@H](CO)NC(C)=O)[C@@H]2O)(C(=O)O)C[C@@H]1O
WURCSWURCS=2.0/3,3,2/[h2112h_2*NCC/3=O_6*OSO/3=O/3=O][a2112h-1b_1-5][Aad21122h-2a_2-6_5*NCC/3=O]/1-2-3/a3-b1_b3-c2
InChIInChI=1S/C25H44N2O22S/c1-8(31)26-10(4-28)20(17(37)13(35)7-45-50(42,43)44)47-23-19(39)22(18(38)14(6-30)46-23)49-25(24(40)41)3-11(33)15(27-9(2)32)21(48-25)16(36)12(34)5-29/h10-23,28-30,33-39H,3-7H2,1-2H3,(H,26,31)(H,27,32)(H,40,41)(H,42,43,44)/t10-,11-,12+,13+,14+,15+,16+,17-,18-,19+,20+,21+,22-,23-,25-/m0/s1
InChIKeyTWXXBZCITIYBEB-IBZOLIMESA-N
ChEBI Ontology
Outgoing Relation(s)
(2S,4S,5R,6R)-5-Acetamido-2-[(2R,3R,4S,5S,6R)-2-[(2S,3R,4S,5R)-2-acetamido-1,4,5-trihydroxy-6-sulfooxyhexan-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:150214) is a neuraminic acids (CHEBI:25508)
Manual XrefsDatabases
G35039IMGlyTouCan
G35039IMGlyGen