(2S,4S,5R,6R)-5-Acetamido-2-[(2S,3R,4R,5S,6R)-5-[(2S,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-[(2R,3S,4R,5R,6S)-5-acetamido-4-hydroxy-2-(hydroxymethyl)-6-[(2S,3R,4S,5R)-1,2,4,5,6-pentahydroxyhexan-3-yl]oxyoxan-3-yl]oxy-3-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid (CHEBI:154356)

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CHEBI:154356 - (2S,4S,5R,6R)-5-Acetamido-2-[(2S,3R,4R,5S,6R)-5-[(2S,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-[(2R,3S,4R,5R,6S)-5-acetamido-4-hydroxy-2-(hydroxymethyl)-6-[(2S,3R,4S,5R)-1,2,4,5,6-pentahydroxyhexan-3-yl]oxyoxan-3-yl]oxy-3-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid

ChEBI ID	CHEBI:154356
ChEBI Name	(2S,4S,5R,6R)-5-Acetamido-2-[(2S,3R,4R,5S,6R)-5-[(2S,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-[(2R,3S,4R,5R,6S)-5-acetamido-4-hydroxy-2-(hydroxymethyl)-6-[(2S,3R,4S,5R)-1,2,4,5,6-pentahydroxyhexan-3-yl]oxyoxan-3-yl]oxy-3-hydroxy-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	C39H67N3O29
Net Charge	0
Average Mass	1041.957
Monoisotopic Mass	1041.38602
SMILES	CC(=O)N[C@H]1[C@H](O[C@@H]([C@@H](O)[C@H](O)CO)[C@@H](O)CO)O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3NC(C)=O)[C@H](O[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]2O)[C@@H]1O
WURCS	WURCS=2.0/5,5,4/[h2112h][a2122h-1b_1-5_2NCC/3=O][a2112h-1b_1-5][Aad21122h-2a_2-6_5NCC/3=O][a2112h-1b_1-5_2*NCC/3=O]/1-2-3-4-5/a3-b1_b4-c1_c3-d2_c4-e1
InChI	InChI=1S/C39H67N3O29/c1-11(49)40-21-14(52)4-39(38(62)63,70-33(21)25(57)16(54)6-44)71-34-29(61)37(66-20(10-48)32(34)69-35-22(41-12(2)50)27(59)26(58)18(8-46)64-35)68-31-19(9-47)65-36(23(28(31)60)42-13(3)51)67-30(17(55)7-45)24(56)15(53)5-43/h14-37,43-48,52-61H,4-10H2,1-3H3,(H,40,49)(H,41,50)(H,42,51)(H,62,63)/t14-,15+,16+,17-,18+,19+,20+,21+,22+,23+,24-,25+,26-,27+,28+,29+,30+,31+,32-,33+,34+,35-,36-,37-,39-/m0/s1
InChIKey	ZJNUUCKPBQLLBA-GXBUKOQOSA-N

ChEBI Ontology

Outgoing Relation(s)

(2S,4S,5R,6R)-5-Acetamido-2-[(2S,3R,4R,5S,6R)-5-[(2S,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-[(2R,3S,4R,5R,6S)-5-acetamido-4-hydroxy-2-(hydroxymethyl)-6-[(2S,3R,4S,5R)-1,2,4,5,6-pentahydroxyhexan-3-yl]oxyoxan-3-yl]oxy-3-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid (CHEBI:154356) is a neuraminic acids (CHEBI:25508)

Manual Xrefs	Databases
G85563LA	GlyTouCan
G85563LA	GlyGen