(2R,4S,5R,6R)-5-Acetamido-2-[(2R,3S,4R,5S)-5-acetamido-4-[(2R,3R,4S,5S,6R)-4-[(2S,4S,5R,6R)-5-acetamido-2-carboxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,6-trihydroxyhexoxy]-6-[(1S,2R)-2-[(2S,4S,5R,6R)-5-acetamido-2-carboxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl]oxy-1,3-dihydroxypropyl]-4-hydroxyoxane-2-carboxylic acid (CHEBI:146840)

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CHEBI:146840 - (2R,4S,5R,6R)-5-Acetamido-2-[(2R,3S,4R,5S)-5-acetamido-4-[(2R,3R,4S,5S,6R)-4-[(2S,4S,5R,6R)-5-acetamido-2-carboxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,6-trihydroxyhexoxy]-6-[(1S,2R)-2-[(2S,4S,5R,6R)-5-acetamido-2-carboxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl]oxy-1,3-dihydroxypropyl]-4-hydroxyoxane-2-carboxylic acid

ChEBI ID	CHEBI:146840
ChEBI Name	(2R,4S,5R,6R)-5-Acetamido-2-[(2R,3S,4R,5S)-5-acetamido-4-[(2R,3R,4S,5S,6R)-4-[(2S,4S,5R,6R)-5-acetamido-2-carboxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,6-trihydroxyhexoxy]-6-[(1S,2R)-2-[(2S,4S,5R,6R)-5-acetamido-2-carboxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl]oxy-1,3-dihydroxypropyl]-4-hydroxyoxane-2-carboxylic acid
Stars
Submitter	Gareth Owen
Downloads	Molfile

Formula	C47H78N4O35
Net Charge	0
Average Mass	1259.134
Monoisotopic Mass	1258.44466
SMILES	CC(=O)N[C@H]1[C@H]([C@H](O)[C@H](O)CO)O[C@@](O[C@H](CO)[C@@H](O)[C@@H]2O[C@@](OC[C@@H](O)[C@H](O)[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](CO)NC(C)=O)(C(=O)O)C[C@H](O)[C@H]2NC(C)=O)(C(=O)O)C[C@@H]1O
WURCS	WURCS=2.0/3,5,4/[h2112h_2NCC/3=O][a2112h-1b_1-5][Aad21122h-2a_2-6_5NCC/3=O]/1-2-3-3-3/a3-b1_a6-d2_b3-c2_d8-e2
InChI	InChI=1S/C47H78N4O35/c1-14(57)48-18(8-52)36(81-41-35(72)40(33(70)25(11-55)80-41)86-47(44(77)78)7-21(63)28(50-16(3)59)38(85-47)31(68)23(65)10-54)32(69)24(66)13-79-45(42(73)74)5-19(61)29(51-17(4)60)39(83-45)34(71)26(12-56)82-46(43(75)76)6-20(62)27(49-15(2)58)37(84-46)30(67)22(64)9-53/h18-41,52-56,61-72H,5-13H2,1-4H3,(H,48,57)(H,49,58)(H,50,59)(H,51,60)(H,73,74)(H,75,76)(H,77,78)/t18-,19-,20-,21-,22+,23+,24+,25+,26+,27+,28+,29+,30+,31+,32-,33-,34+,35+,36+,37+,38+,39+,40-,41-,45+,46+,47-/m0/s1
InChIKey	CLQOUSLBGCBKOZ-DXEYBKRZSA-N

ChEBI Ontology

Outgoing Relation(s)

(2R,4S,5R,6R)-5-Acetamido-2-[(2R,3S,4R,5S)-5-acetamido-4-[(2R,3R,4S,5S,6R)-4-[(2S,4S,5R,6R)-5-acetamido-2-carboxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,6-trihydroxyhexoxy]-6-[(1S,2R)-2-[(2S,4S,5R,6R)-5-acetamido-2-carboxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl]oxy-1,3-dihydroxypropyl]-4-hydroxyoxane-2-carboxylic acid (CHEBI:146840) is a neuraminic acids (CHEBI:25508)

Manual Xrefs	Databases
G08465VN	GlyTouCan
G08465VN	GlyGen