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CHEBI:151004 - (2R,4S,5R,6R)-2-[[(2R,3S,4R,5R,6S)-5-Acetamido-4-[(2R,3R,4S,5S,6R)-4-[(2S,4S,5R,6R)-2-carboxy-4-hydroxy-5-[(2-hydroxyacetyl)amino]-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[(2R,3S,4S,5R,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-[(2R,3S,4R,5R,6R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-4-yl]oxy-3-hydroxyoxan-2-yl]methoxy]-4-hydroxy-5-[(2-hydroxyacetyl)amino]-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid

Default Structure
ChEBI IDCHEBI:151004
ChEBI Name(2R,4S,5R,6R)-2-[[(2R,3S,4R,5R,6S)-5-Acetamido-4-[(2R,3R,4S,5S,6R)-4-[(2S,4S,5R,6R)-2-carboxy-4-hydroxy-5-[(2-hydroxyacetyl)amino]-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[(2R,3S,4S,5R,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-[(2R,3S,4R,5R,6R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-4-yl]oxy-3-hydroxyoxan-2-yl]methoxy]-4-hydroxy-5-[(2-hydroxyacetyl)amino]-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
Stars
SubmitterGareth Owen
DownloadsMolfile
FormulaC48H79N3O39
Net Charge0
Average Mass1322.142
Monoisotopic Mass1321.42907
SMILESCC(=O)N[C@H]1[C@H](O[C@H]2[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]3[C@H](O)[C@@H](O)[C@H](O)O[C@@H]3CO)[C@@H]2O)O[C@H](CO[C@]2(C(=O)O)C[C@H](O)[C@@H](NC(=O)CO)[C@H]([C@H](O)[C@H](O)CO)O2)[C@@H](O)[C@@H]1O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O[C@]2(C(=O)O)C[C@H](O)[C@@H](NC(=O)CO)[C@H]([C@H](O)[C@H](O)CO)O2)[C@H]1O
WURCSWURCS=2.0/4,6,5/[a2122h-1b_1-5][a2112h-1b_1-5][a2122h-1b_1-5_2*NCC/3=O][Aad21122h-2a_2-6_5*NCCO/3=O]/1-2-3-2-4-4/a4-b1_b3-c1_c3-d1_c6-f2_d3-e2
InChIInChI=1S/C48H79N3O39/c1-12(59)49-25-36(86-44-34(74)40(29(69)18(7-55)83-44)90-48(46(78)79)3-14(61)24(51-22(65)10-58)38(89-48)27(67)16(63)5-53)30(70)20(11-80-47(45(76)77)2-13(60)23(50-21(64)9-57)37(88-47)26(66)15(62)4-52)84-42(25)87-39-28(68)17(6-54)82-43(33(39)73)85-35-19(8-56)81-41(75)32(72)31(35)71/h13-20,23-44,52-58,60-63,66-75H,2-11H2,1H3,(H,49,59)(H,50,64)(H,51,65)(H,76,77)(H,78,79)/t13-,14-,15+,16+,17+,18+,19+,20+,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
InChIKeyGILAKYAIETWTBT-YRMPYMOSSA-N
ChEBI Ontology
Outgoing Relation(s)
(2R,4S,5R,6R)-2-[[(2R,3S,4R,5R,6S)-5-Acetamido-4-[(2R,3R,4S,5S,6R)-4-[(2S,4S,5R,6R)-2-carboxy-4-hydroxy-5-[(2-hydroxyacetyl)amino]-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[(2R,3S,4S,5R,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-[(2R,3S,4R,5R,6R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-4-yl]oxy-3-hydroxyoxan-2-yl]methoxy]-4-hydroxy-5-[(2-hydroxyacetyl)amino]-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid (CHEBI:151004) is a neuraminic acids (CHEBI:25508)
Synonyms  Source
3,5-dideoxy-5-glycolamido-D-glycero-alpha-D-galacto-non-2-ulopyranosylonic acid-(2->3)-beta-D-galacto-hexopyranosyl-(1->3)-[3,5-dideoxy-5-glycolamido-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)-beta-D-gluco-hexopyranoseSUBMITTER
NeuGc(a2-3)Gal(b1-3)[NeuGc(a2-6)]GlcNAc(b1-3)Gal(b1-4)b-GlcSUBMITTER
Manual XrefsDatabases
G45522CTGlyTouCan
G45522CTGlyGen