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CHEBI:148404 - (2R,4S,5R,6R)-2-[[(2R,3R,4S,5R,6S)-6-[(2S,3R,4S,5R)-2-Acetamido-1,4,5,6-tetrahydroxyhexan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-4-hydroxy-5-[(2-hydroxyacetyl)amino]-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid

Default Structure
ChEBI IDCHEBI:148404
ChEBI Name(2R,4S,5R,6R)-2-[[(2R,3R,4S,5R,6S)-6-[(2S,3R,4S,5R)-2-Acetamido-1,4,5,6-tetrahydroxyhexan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-4-hydroxy-5-[(2-hydroxyacetyl)amino]-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
Stars
SubmitterGareth Owen
DownloadsMolfile
FormulaC25H44N2O20
Net Charge0
Average Mass692.621
Monoisotopic Mass692.24874
SMILESCC(=O)N[C@@H](CO)[C@@H](O[C@H]1O[C@H](CO[C@]2(C(=O)O)C[C@H](O)[C@@H](NC(=O)CO)[C@H]([C@H](O)[C@H](O)CO)O2)[C@H](O)[C@H](O)[C@H]1O)[C@@H](O)[C@H](O)CO
WURCSWURCS=2.0/3,3,2/[h2112h_2*NCC/3=O][a2112h-1a_1-5][Aad21122h-2a_2-6_5*NCCO/3=O]/1-2-3/a3-b1_b6-c2
InChIInChI=1S/C25H44N2O20/c1-8(32)26-9(3-28)21(16(37)11(34)4-29)46-23-20(41)19(40)18(39)13(45-23)7-44-25(24(42)43)2-10(33)15(27-14(36)6-31)22(47-25)17(38)12(35)5-30/h9-13,15-23,28-31,33-35,37-41H,2-7H2,1H3,(H,26,32)(H,27,36)(H,42,43)/t9-,10-,11+,12+,13+,15+,16-,17+,18-,19-,20+,21+,22+,23+,25+/m0/s1
InChIKeyPUGMEXATLJASQT-SCZFWHSFSA-N
ChEBI Ontology
Outgoing Relation(s)
(2R,4S,5R,6R)-2-[[(2R,3R,4S,5R,6S)-6-[(2S,3R,4S,5R)-2-Acetamido-1,4,5,6-tetrahydroxyhexan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-4-hydroxy-5-[(2-hydroxyacetyl)amino]-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid (CHEBI:148404) is a neuraminic acids (CHEBI:25508)
Manual XrefsDatabases
G22134AHGlyTouCan
G22134AHGlyGen