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CHEBI:151401 - (2R,4S,5R,6R)-5-Acetamido-2-[[(2R,3S,4S,5R,6R)-4-[(2S,4S,5R,6R)-5-acetamido-2-carboxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl]oxy-6-[(2S,3R,4S,5R)-2-acetamido-1,4,5,6-tetrahydroxyhexan-3-yl]oxy-3,5-dihydroxyoxan-2-yl]methoxy]-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid

Default Structure
ChEBI IDCHEBI:151401
ChEBI Name(2R,4S,5R,6R)-5-Acetamido-2-[[(2R,3S,4S,5R,6R)-4-[(2S,4S,5R,6R)-5-acetamido-2-carboxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl]oxy-6-[(2S,3R,4S,5R)-2-acetamido-1,4,5,6-tetrahydroxyhexan-3-yl]oxy-3,5-dihydroxyoxan-2-yl]methoxy]-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
Stars
SubmitterGareth Owen
DownloadsMolfile
FormulaC36H61N3O27
Net Charge0
Average Mass967.878
Monoisotopic Mass967.34924
SMILESCC(=O)N[C@H]1[C@H]([C@H](O)[C@H](O)CO)O[C@@](OC[C@H]2O[C@@H](O[C@@H]([C@@H](O)[C@H](O)CO)[C@H](CO)NC(C)=O)[C@H](O)[C@@H](O[C@]3(C(=O)O)C[C@H](O)[C@@H](NC(C)=O)[C@H]([C@H](O)[C@H](O)CO)O3)[C@H]2O)(C(=O)O)C[C@@H]1O
WURCSWURCS=2.0/3,4,3/[h2112h_2*NCC/3=O][a2112h-1b_1-5][Aad21122h-2a_2-6_5*NCC/3=O]/1-2-3-3/a3-b1_b3-c2_b6-d2
InChIInChI=1S/C36H61N3O27/c1-11(44)37-14(6-40)28(23(52)17(49)7-41)63-32-27(56)31(66-36(34(59)60)5-16(48)22(39-13(3)46)30(65-36)25(54)19(51)9-43)26(55)20(62-32)10-61-35(33(57)58)4-15(47)21(38-12(2)45)29(64-35)24(53)18(50)8-42/h14-32,40-43,47-56H,4-10H2,1-3H3,(H,37,44)(H,38,45)(H,39,46)(H,57,58)(H,59,60)/t14-,15-,16-,17+,18+,19+,20+,21+,22+,23-,24+,25+,26-,27+,28+,29+,30+,31-,32-,35+,36-/m0/s1
InChIKeyLPBSNRNUKFBGSY-AKAMPQHQSA-N
ChEBI Ontology
Outgoing Relation(s)
(2R,4S,5R,6R)-5-Acetamido-2-[[(2R,3S,4S,5R,6R)-4-[(2S,4S,5R,6R)-5-acetamido-2-carboxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl]oxy-6-[(2S,3R,4S,5R)-2-acetamido-1,4,5,6-tetrahydroxyhexan-3-yl]oxy-3,5-dihydroxyoxan-2-yl]methoxy]-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid (CHEBI:151401) is a neuraminic acids (CHEBI:25508)
Manual XrefsDatabases
G47867DIGlyGen
G47867DIGlyTouCan