(2R,4S,5R,6R)-5-Acetamido-2-[[(2R,3S,4S,5R,6R)-6-[(2S,3R,4S,5R)-2-acetamido-6-[(2R,3R,4R,5S,6R)-3-acetamido-5-[(2S,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-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4,5-trihydroxyhexan-3-yl]oxy-4-[(2S,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,5-dihydroxyoxan-2-yl]methoxy]-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid (CHEBI:150576)

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CHEBI:150576 - (2R,4S,5R,6R)-5-Acetamido-2-[[(2R,3S,4S,5R,6R)-6-[(2S,3R,4S,5R)-2-acetamido-6-[(2R,3R,4R,5S,6R)-3-acetamido-5-[(2S,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-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4,5-trihydroxyhexan-3-yl]oxy-4-[(2S,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,5-dihydroxyoxan-2-yl]methoxy]-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid

ChEBI ID	CHEBI:150576
ChEBI Name	(2R,4S,5R,6R)-5-Acetamido-2-[[(2R,3S,4S,5R,6R)-6-[(2S,3R,4S,5R)-2-acetamido-6-[(2R,3R,4R,5S,6R)-3-acetamido-5-[(2S,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-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4,5-trihydroxyhexan-3-yl]oxy-4-[(2S,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,5-dihydroxyoxan-2-yl]methoxy]-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
Stars
Submitter	Gareth Owen
Downloads	Molfile

Formula	C53H90N4O38
Net Charge	0
Average Mass	1391.293
Monoisotopic Mass	1390.52330
SMILES	CC(=O)N[C@H]1[C@H](OC[C@@H](O)[C@H](O)[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]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3NC(C)=O)[C@H]2O)[C@H](CO)NC(C)=O)O[C@H](CO)[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]1O
WURCS	WURCS=2.0/5,7,6/[h2112h_2NCC/3=O][a2112h-1b_1-5][a2122h-1b_1-5_2NCC/3=O][Aad21122h-2a_2-6_5*NCC/3=O][a1221m-1a_1-5]/1-2-3-4-3-2-5/a3-b1_a6-e1_b3-c1_b6-d2_e4-f1_f2-g1
InChI	InChI=1S/C53H90N4O38/c1-14-30(70)38(78)40(80)49(86-14)94-46-39(79)34(74)24(10-61)88-51(46)92-43-25(11-62)89-47(29(37(43)77)57-18(5)66)84-12-22(69)32(72)42(19(7-58)54-15(2)63)91-50-41(81)45(93-48-28(56-17(4)65)36(76)33(73)23(9-60)87-48)35(75)26(90-50)13-85-53(52(82)83)6-20(67)27(55-16(3)64)44(95-53)31(71)21(68)8-59/h14,19-51,58-62,67-81H,6-13H2,1-5H3,(H,54,63)(H,55,64)(H,56,65)(H,57,66)(H,82,83)/t14-,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-,46+,47+,48-,49-,50-,51-,53+/m0/s1
InChIKey	UXYAKBOTYYSJND-WTVDSHGDSA-N

ChEBI Ontology

Outgoing Relation(s)

(2R,4S,5R,6R)-5-Acetamido-2-[[(2R,3S,4S,5R,6R)-6-[(2S,3R,4S,5R)-2-acetamido-6-[(2R,3R,4R,5S,6R)-3-acetamido-5-[(2S,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-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4,5-trihydroxyhexan-3-yl]oxy-4-[(2S,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,5-dihydroxyoxan-2-yl]methoxy]-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid (CHEBI:150576) is a neuraminic acids (CHEBI:25508)

Manual Xrefs	Databases
G39516UK	GlyTouCan
G39516UK	GlyGen