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CHEBI:152640 - (2R,4S,5R,6R)-5-Acetamido-2-[[(2R,3R,4S,5R,6R)-6-[(2S,3R,4S,5R)-2-acetamido-6-[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(sulfooxymethyl)oxan-2-yl]oxy-1,4,5-trihydroxyhexan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid

Default Structure
ChEBI IDCHEBI:152640
ChEBI Name(2R,4S,5R,6R)-5-Acetamido-2-[[(2R,3R,4S,5R,6R)-6-[(2S,3R,4S,5R)-2-acetamido-6-[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(sulfooxymethyl)oxan-2-yl]oxy-1,4,5-trihydroxyhexan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
Stars
SubmitterGareth Owen
DownloadsMolfile
FormulaC33H57N3O27S
Net Charge0
Average Mass959.880
Monoisotopic Mass959.29001
SMILESCC(=O)N[C@H]1[C@H](OC[C@@H](O)[C@H](O)[C@H](O[C@@H]2O[C@H](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](O)[C@H](O)[C@H]2O)[C@H](CO)NC(C)=O)O[C@H](COS(=O)(=O)O)[C@@H](O)[C@@H]1O
WURCSWURCS=2.0/4,4,3/[h2112h_2*NCC/3=O][a2112h-1b_1-5][Aad21122h-2a_2-6_5*NCC/3=O][a2122h-1b_1-5_2*NCC/3=O_6*OSO/3=O/3=O]/1-2-3-4/a3-b1_a6-d1_b6-c2
InChIInChI=1S/C33H57N3O27S/c1-10(39)34-13(5-37)28(22(46)16(44)7-57-30-20(36-12(3)41)25(49)23(47)18(60-30)9-59-64(54,55)56)62-31-27(51)26(50)24(48)17(61-31)8-58-33(32(52)53)4-14(42)19(35-11(2)40)29(63-33)21(45)15(43)6-38/h13-31,37-38,42-51H,4-9H2,1-3H3,(H,34,39)(H,35,40)(H,36,41)(H,52,53)(H,54,55,56)/t13-,14-,15+,16+,17+,18+,19+,20+,21+,22-,23+,24-,25+,26-,27+,28+,29+,30+,31-,33+/m0/s1
InChIKeyUGKNMQZUWTYZRY-MQBYVSJVSA-N
ChEBI Ontology
Outgoing Relation(s)
(2R,4S,5R,6R)-5-Acetamido-2-[[(2R,3R,4S,5R,6R)-6-[(2S,3R,4S,5R)-2-acetamido-6-[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(sulfooxymethyl)oxan-2-yl]oxy-1,4,5-trihydroxyhexan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid (CHEBI:152640) is a neuraminic acids (CHEBI:25508)
Manual XrefsDatabases
G65667PEGlyGen
G65667PEGlyTouCan