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CHEBI:153967 - (2S,4S,5R,6R)-2-[(2R,3R,4S,5S,6R)-2-[(2S,3R,4R,5R,6R)-3-Acetamido-2-[(2R,3R,4S,5S,6R)-2-[(2R,3R,4R,5R,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-[(2R,3S,4R,5R,6R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-5-[(2-hydroxyacetyl)amino]-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid

Default Structure
ChEBI IDCHEBI:153967
ChEBI Name(2S,4S,5R,6R)-2-[(2R,3R,4S,5S,6R)-2-[(2S,3R,4R,5R,6R)-3-Acetamido-2-[(2R,3R,4S,5S,6R)-2-[(2R,3R,4R,5R,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-[(2R,3S,4R,5R,6R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-5-[(2-hydroxyacetyl)amino]-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
Stars
SubmitterGareth Owen
DownloadsMolfile
FormulaC43H72N2O35
Net Charge0
Average Mass1177.028
Monoisotopic Mass1176.39156
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[C@H]4[C@H](O)[C@@H](O)[C@H](O)O[C@@H]4CO)O[C@@H]3CO)[C@@H]2O)O[C@H](CO)[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=2.0/5,6,5/[a2122h-1b_1-5][a2112h-1b_1-5][a2112h-1a_1-5][a2112h-1b_1-5_2*NCC/3=O][Aad21122h-2a_2-6_5*NCCO/3=O]/1-2-3-4-2-5/a4-b1_b4-c1_c3-d1_d3-e1_e3-f2
InChIInChI=1S/C43H72N2O35/c1-10(53)44-20-33(77-41-30(66)36(24(60)15(6-49)73-41)80-43(42(68)69)2-11(54)19(45-18(56)9-52)34(79-43)21(57)12(55)3-46)22(58)13(4-47)71-38(20)78-35-23(59)14(5-48)72-40(29(35)65)76-32-17(8-51)74-39(28(64)26(32)62)75-31-16(7-50)70-37(67)27(63)25(31)61/h11-17,19-41,46-52,54-55,57-67H,2-9H2,1H3,(H,44,53)(H,45,56)(H,68,69)/t11-,12+,13+,14+,15+,16+,17+,19+,20+,21+,22-,23-,24-,25+,26+,27+,28+,29+,30+,31+,32-,33+,34+,35-,36-,37+,38-,39-,40+,41-,43-/m0/s1
InChIKeyBMRUOAGSMNGQDD-GJUJSIIMSA-N
ChEBI Ontology
Outgoing Relation(s)
(2S,4S,5R,6R)-2-[(2R,3R,4S,5S,6R)-2-[(2S,3R,4R,5R,6R)-3-Acetamido-2-[(2R,3R,4S,5S,6R)-2-[(2R,3R,4R,5R,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-[(2R,3S,4R,5R,6R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-5-[(2-hydroxyacetyl)amino]-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid (CHEBI:153967) 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)-2-acetamido-2-deoxy-beta-D-galacto-hexopyranosyl-(1->3)-alpha-D-galacto-hexopyranosyl-(1->4)-beta-D-galacto-hexopyranosyl-(1->4)-beta-D-gluco-hexopyranoseSUBMITTER
NeuGc(a2-3)Gal(b1-3)GalNAc(b1-3)Gal(a1-4)Gal(b1-4)b-GlcSUBMITTER
Manual XrefsDatabases
G78205EVGlyGen
G78205EVGlyTouCan