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CHEBI:153330 - (2S,4S,5R,6R)-2-[(2R,3R,4R,5S,6R)-5-[(2S,3R,4R,5R,6R)-3-Acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-[(2S,3R,4R,5R,6R)-3-acetamido-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-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3-hydroxy-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:153330
ChEBI Name(2S,4S,5R,6R)-2-[(2R,3R,4R,5S,6R)-5-[(2S,3R,4R,5R,6R)-3-Acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-[(2S,3R,4R,5R,6R)-3-acetamido-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-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3-hydroxy-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
FormulaC45H75N3O35
Net Charge0
Average Mass1218.081
Monoisotopic Mass1217.41811
SMILESCC(=O)N[C@H]1[C@H](O[C@@H]2[C@H](O[C@]3(C(=O)O)C[C@H](O)[C@@H](NC(=O)CO)[C@H]([C@H](O)[C@H](O)CO)O3)[C@@H](O)[C@H](O[C@H]3[C@@H](O)[C@@H](CO)O[C@@H](O[C@@H]4[C@H](O)[C@@H](O)[C@H](O[C@H]5[C@H](O)[C@@H](O)[C@H](O)O[C@@H]5CO)O[C@@H]4CO)[C@@H]3NC(C)=O)O[C@@H]2CO)O[C@H](CO)[C@H](O)[C@@H]1O
WURCSWURCS=2.0/4,6,5/[a2122h-1b_1-5][a2112h-1b_1-5][a2112h-1b_1-5_2*NCC/3=O][Aad21122h-2a_2-6_5*NCCO/3=O]/1-2-3-2-4-3/a4-b1_b4-c1_c3-d1_d3-e2_d4-f1
InChIInChI=1S/C45H75N3O35/c1-11(56)46-22-27(64)25(62)15(5-50)74-40(22)80-35-19(9-54)77-43(32(69)38(35)83-45(44(71)72)3-13(58)21(48-20(60)10-55)37(82-45)24(61)14(59)4-49)81-36-23(47-12(2)57)41(75-16(6-51)26(36)63)78-34-18(8-53)76-42(31(68)29(34)66)79-33-17(7-52)73-39(70)30(67)28(33)65/h13-19,21-43,49-55,58-59,61-70H,3-10H2,1-2H3,(H,46,56)(H,47,57)(H,48,60)(H,71,72)/t13-,14+,15+,16+,17+,18+,19+,21+,22+,23+,24+,25-,26-,27+,28+,29+,30+,31+,32+,33+,34-,35-,36+,37+,38+,39+,40-,41-,42-,43-,45-/m0/s1
InChIKeyQCHPAOMWXAJAJO-KBPBLCAXSA-N
ChEBI Ontology
Outgoing Relation(s)
(2S,4S,5R,6R)-2-[(2R,3R,4R,5S,6R)-5-[(2S,3R,4R,5R,6R)-3-Acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-[(2S,3R,4R,5R,6R)-3-acetamido-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-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-5-[(2-hydroxyacetyl)amino]-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid (CHEBI:153330) is a neuraminic acids (CHEBI:25508)
Synonyms  Source
3,5-dideoxy-5-glycolamido-D-glycero-alpha-D-galacto-non-2-ulopyranosylonic acid-(2->3)-[2-acetamido-2-deoxy-beta-D-galacto-hexopyranosyl-(1->4)]-beta-D-galacto-hexopyranosyl-(1->3)-2-acetamido-2-deoxy-beta-D-galacto-hexopyranosyl-(1->4)-beta-D-galacto-hexopyranosyl-(1->4)-beta-D-gluco-hexopyranoseSUBMITTER
NeuGc(a2-3)[GalNAc(b1-4)]Gal(b1-3)GalNAc(b1-4)Gal(b1-4)b-GlcSUBMITTER
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