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CHEBI:154639 - (2S,4S,5R,6R)-2-[(2R,3R,4S,5S,6R)-2-[(2S,3R,4S,5R)-2-Acetamido-1,4,5,6-tetrahydroxyhexan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-5-[(2-hydroxyacetyl)amino]-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid

Default Structure
ChEBI IDCHEBI:154639
ChEBI Name(2S,4S,5R,6R)-2-[(2R,3R,4S,5S,6R)-2-[(2S,3R,4S,5R)-2-Acetamido-1,4,5,6-tetrahydroxyhexan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-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@H](O)[C@H](O[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]1O)[C@@H](O)[C@H](O)CO
WURCSWURCS=2.0/3,3,2/[h2112h_2*NCC/3=O][a2112h-1b_1-5][Aad21122h-2a_2-6_5*NCCO/3=O]/1-2-3/a3-b1_b3-c2
InChIInChI=1S/C25H44N2O20/c1-8(33)26-9(3-28)20(16(38)11(35)4-29)45-23-19(41)22(18(40)13(6-31)44-23)47-25(24(42)43)2-10(34)15(27-14(37)7-32)21(46-25)17(39)12(36)5-30/h9-13,15-23,28-32,34-36,38-41H,2-7H2,1H3,(H,26,33)(H,27,37)(H,42,43)/t9-,10-,11+,12+,13+,15+,16-,17+,18-,19+,20+,21+,22-,23-,25-/m0/s1
InChIKeyXNZOORRFUSKJBP-HSBRHUOTSA-N
ChEBI Ontology
Outgoing Relation(s)
(2S,4S,5R,6R)-2-[(2R,3R,4S,5S,6R)-2-[(2S,3R,4S,5R)-2-Acetamido-1,4,5,6-tetrahydroxyhexan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-5-[(2-hydroxyacetyl)amino]-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid (CHEBI:154639) is a neuraminic acids (CHEBI:25508)
Manual XrefsDatabases
G89544LFGlyGen
G89544LFGlyTouCan