(2R,4S,5R,6R)-5-Acetamido-2-[[(2R,3R,4S,5R,6R)-6-[(2R,3R,4R,5S,6R)-3-acetamido-2-[[(2R,3S,4S,5R,6S)-6-[(2R,3S,4R,5R,6R)-5-acetamido-6-[(2S,3R,4S,5R)-2-acetamido-6-[(2R,4S,5R,6R)-5-acetamido-2-carboxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl]oxy-1,4,5-trihydroxyhexan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4-[(2S,3R,4R,5S,6R)-3-acetamido-4-[(2R,3R,4S,5R,6R)-6-[[(2R,4S,5R,6R)-5-acetamido-2-carboxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,5-dihydroxyoxan-2-yl]methoxy]-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid (CHEBI:151496)

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CHEBI:151496 - (2R,4S,5R,6R)-5-Acetamido-2-[[(2R,3R,4S,5R,6R)-6-[(2R,3R,4R,5S,6R)-3-acetamido-2-[[(2R,3S,4S,5R,6S)-6-[(2R,3S,4R,5R,6R)-5-acetamido-6-[(2S,3R,4S,5R)-2-acetamido-6-[(2R,4S,5R,6R)-5-acetamido-2-carboxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl]oxy-1,4,5-trihydroxyhexan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4-[(2S,3R,4R,5S,6R)-3-acetamido-4-[(2R,3R,4S,5R,6R)-6-[[(2R,4S,5R,6R)-5-acetamido-2-carboxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,5-dihydroxyoxan-2-yl]methoxy]-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid

ChEBI ID	CHEBI:151496
ChEBI Name	(2R,4S,5R,6R)-5-Acetamido-2-[[(2R,3R,4S,5R,6R)-6-[(2R,3R,4R,5S,6R)-3-acetamido-2-[[(2R,3S,4S,5R,6S)-6-[(2R,3S,4R,5R,6R)-5-acetamido-6-[(2S,3R,4S,5R)-2-acetamido-6-[(2R,4S,5R,6R)-5-acetamido-2-carboxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl]oxy-1,4,5-trihydroxyhexan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4-[(2S,3R,4R,5S,6R)-3-acetamido-4-[(2R,3R,4S,5R,6R)-6-[[(2R,4S,5R,6R)-5-acetamido-2-carboxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,5-dihydroxyoxan-2-yl]methoxy]-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
Stars
Submitter	Gareth Owen
Downloads	Molfile

Formula	C83H137N7O60
Net Charge	0
Average Mass	2192.998
Monoisotopic Mass	2191.78842
SMILES	CC(=O)N[C@H]1[C@H](O[C@@H]([C@@H](O)[C@H](O)CO[C@]2(C(=O)O)C[C@H](O)[C@@H](NC(C)=O)[C@H]([C@H](O)[C@H](O)CO)O2)[C@H](CO)NC(C)=O)O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O[C@@H]4O[C@H](CO[C@]5(C(=O)O)C[C@H](O)[C@@H](NC(C)=O)[C@H]([C@H](O)[C@H](O)CO)O5)[C@H](O)[C@H](O)[C@H]4O)[C@H]3NC(C)=O)[C@H](O)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O[C@@H]4O[C@H](CO[C@]5(C(=O)O)C[C@H](O)[C@@H](NC(C)=O)[C@H]([C@H](O)[C@H](O)CO)O5)[C@H](O)[C@H](O)[C@H]4O)[C@H]3NC(C)=O)[C@H]2O)[C@@H]1O
WURCS	WURCS=2.0/4,10,9/[h2112h_2NCC/3=O][a2122h-1b_1-5_2NCC/3=O][a2112h-1b_1-5][Aad21122h-2a_2-6_5*NCC/3=O]/1-2-3-2-3-4-2-3-4-4/a3-b1_a6-j2_b4-c1_c3-d1_c6-g1_d3-e1_e6-f2_g3-h1_h6-i2
InChI	InChI=1S/C83H137N7O60/c1-22(98)84-29(11-91)64(52(115)36(111)18-134-81(78(127)128)8-30(105)43(85-23(2)99)68(148-81)49(112)33(108)12-92)143-73-46(88-26(5)102)58(121)65(39(17-97)139-73)144-77-63(126)71(147-74-48(90-28(7)104)67(56(119)38(16-96)138-74)146-76-62(125)60(123)54(117)42(142-76)21-136-83(80(131)132)10-32(107)45(87-25(4)101)70(150-83)51(114)35(110)14-94)57(120)40(140-77)19-133-72-47(89-27(6)103)66(55(118)37(15-95)137-72)145-75-61(124)59(122)53(116)41(141-75)20-135-82(79(129)130)9-31(106)44(86-24(3)100)69(149-82)50(113)34(109)13-93/h29-77,91-97,105-126H,8-21H2,1-7H3,(H,84,98)(H,85,99)(H,86,100)(H,87,101)(H,88,102)(H,89,103)(H,90,104)(H,127,128)(H,129,130)(H,131,132)/t29-,30-,31-,32-,33+,34+,35+,36+,37+,38+,39+,40+,41+,42+,43+,44+,45+,46+,47+,48+,49+,50+,51+,52-,53-,54-,55+,56+,57-,58+,59-,60-,61+,62+,63+,64+,65+,66+,67+,68+,69+,70+,71-,72+,73-,74-,75-,76-,77-,81+,82+,83+/m0/s1
InChIKey	NXQMAHHWFIDYPK-QAKZHXADSA-N

ChEBI Ontology

Outgoing Relation(s)

(2R,4S,5R,6R)-5-Acetamido-2-[[(2R,3R,4S,5R,6R)-6-[(2R,3R,4R,5S,6R)-3-acetamido-2-[[(2R,3S,4S,5R,6S)-6-[(2R,3S,4R,5R,6R)-5-acetamido-6-[(2S,3R,4S,5R)-2-acetamido-6-[(2R,4S,5R,6R)-5-acetamido-2-carboxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl]oxy-1,4,5-trihydroxyhexan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4-[(2S,3R,4R,5S,6R)-3-acetamido-4-[(2R,3R,4S,5R,6R)-6-[[(2R,4S,5R,6R)-5-acetamido-2-carboxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,5-dihydroxyoxan-2-yl]methoxy]-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid (CHEBI:151496) is a neuraminic acids (CHEBI:25508)

Manual Xrefs	Databases
G56657VE	GlyGen
G56657VE	GlyTouCan