CHEBI:154394 - (2R,4S,5R,6R)-5-Acetamido-2-[[(2R,3S,4R,5R,6S)-5-acetamido-4-[(2R,3R,4R,5R,6R)-5-[(2S,4S,5R,6R)-5-acetamido-2-carboxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[(2R,3S,4S,5R,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-[(2R,3S,4R,5R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-4-yl]oxy-3-hydroxyoxan-2-yl]methoxy]-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 (2R,4S,5R,6R)-5-Acetamido-2-[[(2R,3S,4R,5R,6S)-5-acetamido-4-[(2R,3R,4R,5R,6R)-5-[(2S,4S,5R,6R)-5-acetamido-2-carboxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[(2R,3S,4S,5R,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-[(2R,3S,4R,5R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-4-yl]oxy-3-hydroxyoxan-2-yl]methoxy]-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
ChEBI ID CHEBI:154394
Stars This entity has been manually annotated by a third party.
Submitter Gareth Owen
Supplier Information
Download Molfile XML SDF
Formula C48H79N3O37
Net Charge 0
Average Mass 1290.144
Monoisotopic Mass 1289.43924
InChI InChI=1S/C48H79N3O37/c1-12(57)49-23-15(60)4-47(45(74)75,87-38(23)26(64)17(62)6-52)78-11-22-29(67)37(25(51-14(3)59)42(82-22)85-40-28(66)19(8-54)80-44(34(40)72)83-35-20(9-55)79-41(73)32(70)30(35)68)84-43-33(71)31(69)36(21(10-56)81-43)86-48(46(76)77)5-16(61)24(50-13(2)58)39(88-48)27(65)18(63)7-53/h15-44,52-56,60-73H,4-11H2,1-3H3,(H,49,57)(H,50,58)(H,51,59)(H,74,75)(H,76,77)/t15-,16-,17+,18+,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-,47+,48+/m0/s1
InChIKey FAOCZRQZRJYTML-SGEMABNVSA-N
SMILES O([C@@H]1[C@@H](NC(=O)C)[C@@H](O[C@@H]([C@H]1O)CO[C@]2(O[C@H]([C@H](NC(=O)C)[C@@H](O)C2)[C@H](O)[C@H](O)CO)C(O)=O)O[C@@H]3[C@@H](O)[C@@H](O[C@@H]([C@@H]3O)CO)O[C@H]4[C@H](O)[C@@H](O)C(O[C@@H]4CO)O)[C@@H]5O[C@@H]([C@H](O[C@]6(O[C@H]([C@H](NC(=O)C)[C@@H](O)C6)[C@H](O)[C@H](O)CO)C(O)=O)[C@H](O)[C@H]5O)CO
ChEBI Ontology
Outgoing (2R,4S,5R,6R)-5-Acetamido-2-[[(2R,3S,4R,5R,6S)-5-acetamido-4-[(2R,3R,4R,5R,6R)-5-[(2S,4S,5R,6R)-5-acetamido-2-carboxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[(2R,3S,4S,5R,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-[(2R,3S,4R,5R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-4-yl]oxy-3-hydroxyoxan-2-yl]methoxy]-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid (CHEBI:154394) is a neuraminic acids (CHEBI:25508)
Synonyms Sources
5-acetamido-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranosylonic acid-(2->4)-beta-D-galacto-hexopyranosyl-(1->3)-[5-acetamido-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranosylonic acid-(2->6)]-2-acetamido-2-deoxy-beta-D-gluco-hexopyranosyl-(1->3)-beta-D-galacto-hexopyranosyl-(1->4)-D-gluco-hexopyranose SUBMITTER
NeuAc(a2-4)Gal(b1-3)[NeuAc(a2-6)]GlcNAc(b1-3)Gal(b1-4)Glc SUBMITTER
WURCS=2.0/4,6,5/[a2122h-1x_1-5][a2112h-1b_1-5][a2122h-1b_1-5_2*NCC/3=O][Aad21122h-2a_2-6_5*NCC/3=O]/1-2-3-2-4-4/a4-b1_b3-c1_c3-d1_c6-f2_d4-e2 SUBMITTER
Manual Xrefs Databases
G82638RK GlyTouCan
G82638RK GlyGen
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