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CHEBI:146985 - (2R,4S,5R,6R)-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-5-[(2-hydroxyacetyl)amino]-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid

Default Structure
ChEBI IDCHEBI:146985
ChEBI Name(2R,4S,5R,6R)-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-5-[(2-hydroxyacetyl)amino]-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
Stars
SubmitterGareth Owen
DownloadsMolfile
FormulaC27H47N3O20
Net Charge0
Average Mass733.674
Monoisotopic Mass733.27529
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(=O)CO)[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*NCCO/3=O]/1-2-3/a3-b1_a6-c2
InChIInChI=1S/C27H47N3O20/c1-9(35)28-11(4-31)23(49-25-18(29-10(2)36)22(44)21(43)15(6-33)48-25)20(42)14(39)8-47-27(26(45)46)3-12(37)17(30-16(40)7-34)24(50-27)19(41)13(38)5-32/h11-15,17-25,31-34,37-39,41-44H,3-8H2,1-2H3,(H,28,35)(H,29,36)(H,30,40)(H,45,46)/t11-,12-,13+,14+,15+,17+,18+,19+,20-,21+,22+,23+,24+,25-,27+/m0/s1
InChIKeyZRTLFYNDZOAMKE-ZRMUFUHWSA-N
ChEBI Ontology
Outgoing Relation(s)
(2R,4S,5R,6R)-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-5-[(2-hydroxyacetyl)amino]-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid (CHEBI:146985) is a neuraminic acids (CHEBI:25508)
Manual XrefsDatabases
G09441IPGlyTouCan
G09441IPGlyGen