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CHEBI:155426 - (2R,4S,5R,6R)-5-Acetamido-2-[[(2R,3R,4S,5R,6S)-6-[(2R,3S,4R,5R,6S)-5-acetamido-4-hydroxy-2-(hydroxymethyl)-6-[(2R,3S,4R,5S)-1,2,4,5-tetrahydroxyhexan-3-yl]oxyoxan-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:155426
ChEBI Name(2R,4S,5R,6R)-5-Acetamido-2-[[(2R,3R,4S,5R,6S)-6-[(2R,3S,4R,5R,6S)-5-acetamido-4-hydroxy-2-(hydroxymethyl)-6-[(2R,3S,4R,5S)-1,2,4,5-tetrahydroxyhexan-3-yl]oxyoxan-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
FormulaC31H54N2O23
Net Charge0
Average Mass822.764
Monoisotopic Mass822.31174
SMILESCC(=O)N[C@H]1[C@H](O[C@H]([C@H](O)[C@H](C)O)[C@H](O)CO)O[C@H](CO)[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]1O
WURCSWURCS=2.0/4,4,3/[h1221m][a2122h-1b_1-5_2*NCC/3=O][a2112h-1b_1-5][Aad21122h-2a_2-6_5*NCC/3=O]/1-2-3-4/a3-b1_b4-c1_c6-d2
InChIInChI=1S/C31H54N2O23/c1-9(37)19(43)25(14(42)6-35)54-28-18(33-11(3)39)22(46)26(15(7-36)52-28)55-29-24(48)23(47)21(45)16(53-29)8-51-31(30(49)50)4-12(40)17(32-10(2)38)27(56-31)20(44)13(41)5-34/h9,12-29,34-37,40-48H,4-8H2,1-3H3,(H,32,38)(H,33,39)(H,49,50)/t9-,12-,13+,14+,15+,16+,17+,18+,19+,20+,21-,22+,23-,24+,25-,26+,27+,28-,29-,31+/m0/s1
InChIKeyFEKUPBYHHBADRP-DUXNZIKBSA-N
ChEBI Ontology
Outgoing Relation(s)
(2R,4S,5R,6R)-5-Acetamido-2-[[(2R,3R,4S,5R,6S)-6-[(2R,3S,4R,5R,6S)-5-acetamido-4-hydroxy-2-(hydroxymethyl)-6-[(2R,3S,4R,5S)-1,2,4,5-tetrahydroxyhexan-3-yl]oxyoxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid (CHEBI:155426) is a neuraminic acids (CHEBI:25508)
Manual XrefsDatabases
G98318PNGlyGen
G98318PNGlyTouCan