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CHEBI:150831 - (2R,4S,5R,6R)-5-Acetamido-2-[(2R,3S,4R,5S)-5-acetamido-4-[(2R,3R,4R,5R,6R)-5-[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,6-trihydroxyhexoxy]-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid

Default Structure
ChEBI IDCHEBI:150831
ChEBI Name(2R,4S,5R,6R)-5-Acetamido-2-[(2R,3S,4R,5S)-5-acetamido-4-[(2R,3R,4R,5R,6R)-5-[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,6-trihydroxyhexoxy]-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
Stars
SubmitterGareth Owen
DownloadsMolfile
FormulaC33H57N3O24
Net Charge0
Average Mass879.816
Monoisotopic Mass879.33320
SMILESCC(=O)N[C@H]1[C@@H](O[C@@H]2[C@H](O)[C@@H](O)[C@H](O[C@@H]([C@@H](O)[C@H](O)CO[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](CO)NC(C)=O)O[C@@H]2CO)O[C@H](CO)[C@@H](O)[C@@H]1O
WURCSWURCS=2.0/4,4,3/[h2112h_2*NCC/3=O][a2112h-1b_1-5][a2122h-1a_1-5_2*NCC/3=O][Aad21122h-2a_2-6_5*NCC/3=O]/1-2-3-4/a3-b1_a6-d2_b4-c1
InChIInChI=1S/C33H57N3O24/c1-10(41)34-13(5-37)27(22(48)16(46)9-55-33(32(53)54)4-14(44)19(35-11(2)42)29(60-33)21(47)15(45)6-38)58-31-26(52)25(51)28(18(8-40)57-31)59-30-20(36-12(3)43)24(50)23(49)17(7-39)56-30/h13-31,37-40,44-52H,4-9H2,1-3H3,(H,34,41)(H,35,42)(H,36,43)(H,53,54)/t13-,14-,15+,16+,17+,18+,19+,20+,21+,22-,23+,24+,25+,26+,27+,28-,29+,30+,31-,33+/m0/s1
InChIKeySDVXPRHOGHZJOG-CTSFGYAXSA-N
ChEBI Ontology
Outgoing Relation(s)
(2R,4S,5R,6R)-5-Acetamido-2-[(2R,3S,4R,5S)-5-acetamido-4-[(2R,3R,4R,5R,6R)-5-[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,6-trihydroxyhexoxy]-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid (CHEBI:150831) is a neuraminic acids (CHEBI:25508)
Manual XrefsDatabases
G43592ACGlyTouCan
G43592ACGlyGen