CHEBI:154439 - (2S,4S,5R,6R)-5-Acetamido-2-[(2R,3R,4S,5S,6R)-2-[(2S,3R,4S,5R)-2-acetamido-6-[(2R,3R,4R,5S,6R)-3-acetamido-4-hydroxy-6-(sulfooxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-1,4,5-trihydroxyhexan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid

Main ChEBI Ontology Automatic Xrefs Reactions Pathways Models
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ChEBI Name (2S,4S,5R,6R)-5-Acetamido-2-[(2R,3R,4S,5S,6R)-2-[(2S,3R,4S,5R)-2-acetamido-6-[(2R,3R,4R,5S,6R)-3-acetamido-4-hydroxy-6-(sulfooxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-1,4,5-trihydroxyhexan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
ChEBI ID CHEBI:154439
Stars This entity has been manually annotated by a third party.
Submitter Gareth Owen
Supplier Information
Download Molfile XML SDF
Formula C39H67N3O32S
Net Charge 0
Average Mass 1122.010
Monoisotopic Mass 1121.34284
InChI InChI=1S/C39H67N3O32S/c1-11(47)40-14(5-43)31(71-37-30(60)34(26(56)19(8-46)69-37)74-39(38(61)62)4-15(50)21(41-12(2)48)33(73-39)23(53)16(51)6-44)24(54)17(52)9-66-35-22(42-13(3)49)27(57)32(20(70-35)10-67-75(63,64)65)72-36-29(59)28(58)25(55)18(7-45)68-36/h14-37,43-46,50-60H,4-10H2,1-3H3,(H,40,47)(H,41,48)(H,42,49)(H,61,62)(H,63,64,65)/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 ZXBQEJNPJSLWDX-DWFIDZQRSA-N
SMILES S(OC[C@H]1O[C@@H](OC[C@@H](O)[C@H](O)[C@H](O[C@@H]2O[C@@H]([C@H](O)[C@H](O[C@]3(O[C@H]([C@H](NC(=O)C)[C@@H](O)C3)[C@H](O)[C@H](O)CO)C(O)=O)[C@H]2O)CO)[C@@H](NC(=O)C)CO)[C@H](NC(=O)C)[C@@H](O)[C@@H]1O[C@@H]4O[C@@H]([C@H](O)[C@H](O)[C@H]4O)CO)(O)(=O)=O
ChEBI Ontology
Outgoing (2S,4S,5R,6R)-5-Acetamido-2-[(2R,3R,4S,5S,6R)-2-[(2S,3R,4S,5R)-2-acetamido-6-[(2R,3R,4R,5S,6R)-3-acetamido-4-hydroxy-6-(sulfooxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-1,4,5-trihydroxyhexan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid (CHEBI:154439) is a neuraminic acids (CHEBI:25508)
Synonym Source
WURCS=2.0/4,5,4/[h2112h_2*NCC/3=O][a2112h-1b_1-5][Aad21122h-2a_2-6_5*NCC/3=O][a2122h-1b_1-5_2*NCC/3=O_6*OSO/3=O/3=O]/1-2-3-4-2/a3-b1_a6-d1_b3-c2_d4-e1 SUBMITTER
Manual Xrefs Databases
G88725FA GlyGen
G88725FA GlyTouCan
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