(2S,4S,5R,6R)-5-Acetamido-2-[(2S,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6R)-5-acetamido-6-[(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]-2-(hydroxymethyl)-4-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid (CHEBI:146478)

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CHEBI:146478 - (2S,4S,5R,6R)-5-Acetamido-2-[(2S,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6R)-5-acetamido-6-[(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]-2-(hydroxymethyl)-4-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid

ChEBI ID	CHEBI:146478
ChEBI Name	(2S,4S,5R,6R)-5-Acetamido-2-[(2S,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6R)-5-acetamido-6-[(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]-2-(hydroxymethyl)-4-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
Stars
Submitter	Gareth Owen
Downloads	Molfile

Formula	C47H80N4O33
Net Charge	0
Average Mass	1229.152
Monoisotopic Mass	1228.47048
SMILES	CC(=O)N[C@H]1[C@H](O[C@@H]([C@@H](O)[C@H](O)CO[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O[C@]4(C(=O)O)C[C@H](O)[C@@H](NC(C)=O)[C@H]([C@H](O)[C@H](O)CO)O4)[C@H]3O)[C@H](O[C@@H]3O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]3O)[C@H]2NC(C)=O)[C@H](CO)NC(C)=O)O[C@H](CO)[C@@H](O)[C@@H]1O
WURCS	WURCS=2.0/5,6,5/[h2112h_2NCC/3=O][a2122h-1b_1-5_2NCC/3=O][a1221m-1a_1-5][a2112h-1b_1-5][Aad21122h-2a_2-6_5*NCC/3=O]/1-2-2-3-4-5/a3-b1_a6-c1_c3-d1_c4-e1_e3-f2
InChI	InChI=1S/C47H80N4O33/c1-13-28(64)34(70)35(71)44(76-13)82-40-27(51-17(5)60)42(75-12-21(63)30(66)37(18(7-52)48-14(2)57)80-43-26(50-16(4)59)33(69)31(67)22(9-54)77-43)79-24(11-56)38(40)81-45-36(72)41(32(68)23(10-55)78-45)84-47(46(73)74)6-19(61)25(49-15(3)58)39(83-47)29(65)20(62)8-53/h13,18-45,52-56,61-72H,6-12H2,1-5H3,(H,48,57)(H,49,58)(H,50,59)(H,51,60)(H,73,74)/t13-,18-,19-,20+,21+,22+,23+,24+,25+,26+,27+,28+,29+,30-,31+,32-,33+,34+,35-,36+,37+,38+,39+,40+,41-,42+,43-,44-,45-,47-/m0/s1
InChIKey	LHBBLKWSQQHCCQ-IRTFGHRUSA-N

ChEBI Ontology

Outgoing Relation(s)

(2S,4S,5R,6R)-5-Acetamido-2-[(2S,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6R)-5-acetamido-6-[(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]-2-(hydroxymethyl)-4-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid (CHEBI:146478) is a neuraminic acids (CHEBI:25508)

Manual Xrefs	Databases
G03016BW	GlyGen
G03016BW	GlyTouCan