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CHEBI:151968 - (2R,4S,5R,6R)-5-Acetamido-2-[[(2R,3S,4R,5R)-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-6-hydroxy-3-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]methoxy]-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid

Default Structure
ChEBI IDCHEBI:151968
ChEBI Name(2R,4S,5R,6R)-5-Acetamido-2-[[(2R,3S,4R,5R)-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-6-hydroxy-3-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]methoxy]-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
Stars
SubmitterGareth Owen
DownloadsMolfile
FormulaC42H69N3O31
Net Charge0
Average Mass1112.004
Monoisotopic Mass1111.39150
SMILESCC(=O)N[C@H]1[C@H]([C@H](O)[C@H](O)CO)O[C@@](OC[C@H]2OC(O)[C@H](NC(C)=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]2O[C@@H]2O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]2O)(C(=O)O)C[C@@H]1O
WURCSWURCS=2.0/4,5,4/[a2122h-1x_1-5_2*NCC/3=O][a2112h-1b_1-5][Aad21122h-2a_2-6_5*NCC/3=O][a1221m-1a_1-5]/1-2-3-4-3/a3-b1_a4-d1_a6-e2_b3-c2
InChIInChI=1S/C42H69N3O31/c1-11-24(56)28(60)29(61)37(69-11)72-31-20(10-68-41(39(64)65)5-15(52)21(43-12(2)49)32(74-41)25(57)17(54)7-46)70-36(63)23(45-14(4)51)34(31)73-38-30(62)35(27(59)19(9-48)71-38)76-42(40(66)67)6-16(53)22(44-13(3)50)33(75-42)26(58)18(55)8-47/h11,15-38,46-48,52-63H,5-10H2,1-4H3,(H,43,49)(H,44,50)(H,45,51)(H,64,65)(H,66,67)/t11-,15-,16-,17+,18+,19+,20+,21+,22+,23+,24+,25+,26+,27-,28+,29-,30+,31+,32+,33+,34+,35-,36?,37-,38-,41+,42-/m0/s1
InChIKeyHDABGIGIHLMIMA-CLBOKELGSA-N
ChEBI Ontology
Outgoing Relation(s)
(2R,4S,5R,6R)-5-Acetamido-2-[[(2R,3S,4R,5R)-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-6-hydroxy-3-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]methoxy]-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid (CHEBI:151968) is a neuraminic acids (CHEBI:25508)
Synonyms  Source
5-acetamido-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranosylonic acid-(2->3)-beta-D-galacto-hexopyranosyl-(1->3)-[6-deoxy-alpha-L-galacto-hexopyranosyl-(1->4)][5-acetamido-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranosylonic acid-(2->6)]-2-acetamido-2-deoxy-D-gluco-hexopyranoseSUBMITTER
NeuAc(a2-3)Gal(b1-3)[Fuc(a1-4)][NeuAc(a2-6)]GlcNAcSUBMITTER
Manual XrefsDatabases
G50666DFGlyTouCan
G50666DFGlyGen