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CHEBI:152012 - (2R,4S,5R,6R)-5-Acetamido-2-[(2R,3R,4R,5S)-5-acetamido-4-[(2R,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-2,3,6-trihydroxyhexoxy]-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid

Default Structure
ChEBI IDCHEBI:152012
ChEBI Name(2R,4S,5R,6R)-5-Acetamido-2-[(2R,3R,4R,5S)-5-acetamido-4-[(2R,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-2,3,6-trihydroxyhexoxy]-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]([C@H](O)[C@H](O)CO)O[C@@](OC[C@@H](O)[C@@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O[C@@H]2O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]2O)[C@H](CO)NC(C)=O)(C(=O)O)C[C@@H]1O
WURCSWURCS=2.0/4,4,3/[h2122h_2*NCC/3=O][a2112h-1b_1-5][a1221m-1a_1-5][Aad21122h-2a_2-6_5*NCC/3=O]/1-2-3-4/a3-b1_a6-d2_b2-c1
InChIInChI=1S/C31H54N2O23/c1-9-18(42)22(46)24(48)28(52-9)55-27-23(47)21(45)16(7-36)53-29(27)54-25(12(5-34)32-10(2)37)20(44)15(41)8-51-31(30(49)50)4-13(39)17(33-11(3)38)26(56-31)19(43)14(40)6-35/h9,12-29,34-36,39-48H,4-8H2,1-3H3,(H,32,37)(H,33,38)(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
InChIKeyGYIRMHPWPOMHQP-YDQSKFOOSA-N
ChEBI Ontology
Outgoing Relation(s)
(2R,4S,5R,6R)-5-Acetamido-2-[(2R,3R,4R,5S)-5-acetamido-4-[(2R,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-2,3,6-trihydroxyhexoxy]-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid (CHEBI:152012) is a neuraminic acids (CHEBI:25508)
Manual XrefsDatabases
G51138SQGlyTouCan
G51138SQGlyGen