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CHEBI:154459 - (2R,4S,5R,6R)-5-Acetamido-2-[(2R,3R)-3-[(2R,3R,4S,6S)-3-acetamido-6-[(2S,3R,4R,5R,6R)-3-acetamido-2-[(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-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-6-carboxy-4-hydroxyoxan-2-yl]-2,3-dihydroxypropoxy]-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid

Default Structure
ChEBI IDCHEBI:154459
ChEBI Name(2R,4S,5R,6R)-5-Acetamido-2-[(2R,3R)-3-[(2R,3R,4S,6S)-3-acetamido-6-[(2S,3R,4R,5R,6R)-3-acetamido-2-[(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-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-6-carboxy-4-hydroxyoxan-2-yl]-2,3-dihydroxypropoxy]-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
Stars
SubmitterGareth Owen
DownloadsMolfile
FormulaC42H69N3O32
Net Charge0
Average Mass1128.003
Monoisotopic Mass1127.38642
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@H](O)[C@@H]1O[C@]1(C(=O)O)C[C@H](O)[C@@H](NC(C)=O)[C@H]([C@H](O)[C@H](O)CO[C@]2(C(=O)O)C[C@H](O)[C@@H](NC(C)=O)[C@H]([C@H](O)[C@H](O)CO)O2)O1
WURCSWURCS=2.0/4,5,4/[a2122h-1b_1-5][a2112h-1b_1-5][a2112h-1b_1-5_2*NCC/3=O][Aad21122h-2a_2-6_5*NCC/3=O]/1-2-3-4-4/a4-b1_b3-c1_c3-d2_d9-e2
InChIInChI=1S/C42H69N3O32/c1-11(50)43-21-14(53)4-41(39(65)66,75-32(21)24(57)16(55)6-46)69-10-17(56)25(58)33-22(44-12(2)51)15(54)5-42(76-33,40(67)68)77-34-23(45-13(3)52)37(71-18(7-47)26(34)59)74-35-27(60)19(8-48)72-38(30(35)63)73-31-20(9-49)70-36(64)29(62)28(31)61/h14-38,46-49,53-64H,4-10H2,1-3H3,(H,43,50)(H,44,51)(H,45,52)(H,65,66)(H,67,68)/t14-,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
InChIKeyHDXJPIKVUWUDBW-ZHZARAMHSA-N
ChEBI Ontology
Outgoing Relation(s)
(2R,4S,5R,6R)-5-Acetamido-2-[(2R,3R)-3-[(2R,3R,4S,6S)-3-acetamido-6-[(2S,3R,4R,5R,6R)-3-acetamido-2-[(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-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-6-carboxy-4-hydroxyoxan-2-yl]-2,3-dihydroxypropoxy]-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid (CHEBI:154459) is a neuraminic acids (CHEBI:25508)
Synonyms  Source
5-acetamido-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranosylonic acid-(2->9)-5-acetamido-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranosylonic acid-(2->3)-2-acetamido-2-deoxy-beta-D-galacto-hexopyranosyl-(1->3)-beta-D-galacto-hexopyranosyl-(1->4)-beta-D-gluco-hexopyranoseSUBMITTER
NeuAc(a2-9)NeuAc(a2-3)GalNAc(b1-3)Gal(b1-4)b-GlcSUBMITTER
Manual XrefsDatabases
G82831RRGlyTouCan
G82831RRGlyGen