(2R,4S,5R,6R)-2-[(2R,3S,4R,5S)-5-Acetamido-4-[(2R,3R,4S,5S,6R)-4-[(2S,3R,4R,5S,6R)-3-acetamido-4-hydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,6-trihydroxyhexoxy]-4-hydroxy-5-[(2-hydroxyacetyl)amino]-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid (CHEBI:147606)

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CHEBI:147606 - (2R,4S,5R,6R)-2-[(2R,3S,4R,5S)-5-Acetamido-4-[(2R,3R,4S,5S,6R)-4-[(2S,3R,4R,5S,6R)-3-acetamido-4-hydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,6-trihydroxyhexoxy]-4-hydroxy-5-[(2-hydroxyacetyl)amino]-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid

ChEBI ID	CHEBI:147606
ChEBI Name	(2R,4S,5R,6R)-2-[(2R,3S,4R,5S)-5-Acetamido-4-[(2R,3R,4S,5S,6R)-4-[(2S,3R,4R,5S,6R)-3-acetamido-4-hydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,6-trihydroxyhexoxy]-4-hydroxy-5-[(2-hydroxyacetyl)amino]-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
Stars
Submitter	Gareth Owen
Downloads	Molfile

Formula	C39H67N3O30
Net Charge	0
Average Mass	1057.956
Monoisotopic Mass	1057.38094
SMILES	CC(=O)N[C@H]1[C@H](O[C@H]2[C@@H](O)[C@@H](CO)O[C@@H](O[C@@H]([C@@H](O)[C@H](O)CO[C@]3(C(=O)O)C[C@H](O)[C@@H](NC(=O)CO)[C@H]([C@H](O)[C@H](O)CO)O3)[C@H](CO)NC(C)=O)[C@@H]2O)O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@@H]1O
WURCS	WURCS=2.0/4,5,4/[h2112h_2NCC/3=O][a2112h-1b_1-5][a2122h-1b_1-5_2NCC/3=O][Aad21122h-2a_2-6_5*NCCO/3=O]/1-2-3-2-4/a3-b1_a6-e2_b3-c1_c4-d1
InChI	InChI=1S/C39H67N3O30/c1-11(49)40-13(4-43)31(24(56)16(53)10-65-39(38(63)64)3-14(51)21(42-20(54)9-48)33(72-39)23(55)15(52)5-44)69-37-30(62)34(26(58)18(7-46)67-37)71-35-22(41-12(2)50)27(59)32(19(8-47)68-35)70-36-29(61)28(60)25(57)17(6-45)66-36/h13-19,21-37,43-48,51-53,55-62H,3-10H2,1-2H3,(H,40,49)(H,41,50)(H,42,54)(H,63,64)/t13-,14-,15+,16+,17+,18+,19+,21+,22+,23+,24-,25-,26-,27+,28-,29+,30+,31+,32+,33+,34-,35-,36-,37-,39+/m0/s1
InChIKey	NJUFBZHYZDAXLK-RHWQCVNOSA-N

ChEBI Ontology

Outgoing Relation(s)

(2R,4S,5R,6R)-2-[(2R,3S,4R,5S)-5-Acetamido-4-[(2R,3R,4S,5S,6R)-4-[(2S,3R,4R,5S,6R)-3-acetamido-4-hydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,6-trihydroxyhexoxy]-4-hydroxy-5-[(2-hydroxyacetyl)amino]-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid (CHEBI:147606) is a neuraminic acids (CHEBI:25508)

Manual Xrefs	Databases
G14250HG	GlyGen
G14250HG	GlyTouCan