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CHEBI:146699 - (2S,4S,5R,6R)-5-Acetamido-2-[(3R,4S,5S,6R)-2-[(2R,3S,4R,5R)-5-acetamido-6-[[(2R,3R,4R,5R)-5-acetamido-4-[(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-3,6-dihydroxyoxan-2-yl]methoxy]-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid

Default Structure
ChEBI IDCHEBI:146699
ChEBI Name(2S,4S,5R,6R)-5-Acetamido-2-[(3R,4S,5S,6R)-2-[(2R,3S,4R,5R)-5-acetamido-6-[[(2R,3R,4R,5R)-5-acetamido-4-[(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-3,6-dihydroxyoxan-2-yl]methoxy]-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
Stars
SubmitterGareth Owen
DownloadsMolfile
FormulaC50H82N4O37
Net Charge0
Average Mass1331.197
Monoisotopic Mass1330.46579
SMILESCC(=O)N[C@H]1[C@H]([C@H](O)[C@H](O)CO)O[C@@](O[C@H]2[C@@H](O)[C@@H](CO)OC(O[C@H]3[C@H](O)[C@@H](NC(C)=O)C(OC[C@H]4OC(O)[C@H](NC(C)=O)[C@@H](OC5O[C@H](CO)[C@H](O)[C@H](O[C@]6(C(=O)O)C[C@H](O)[C@@H](NC(C)=O)[C@H]([C@H](O)[C@H](O)CO)O6)[C@H]5O)[C@H]4O)O[C@@H]3CO)[C@@H]2O)(C(=O)O)C[C@@H]1O
WURCSWURCS=2.0/4,6,5/[a2112h-1x_1-5_2*NCC/3=O][a2112h-1x_1-5][Aad21122h-2a_2-6_5*NCC/3=O][a2122h-1x_1-5_2*NCC/3=O]/1-2-3-4-2-3/a3-b1_a6-d1_b3-c2_d4-e1_e3-f2
InChIInChI=1S/C50H82N4O37/c1-13(60)51-25-17(64)5-49(47(77)78,88-39(25)29(68)19(66)7-55)90-41-31(70)21(9-57)83-45(35(41)74)86-37-23(11-59)85-44(27(34(37)73)53-15(3)62)81-12-24-33(72)38(28(43(76)82-24)54-16(4)63)87-46-36(75)42(32(71)22(10-58)84-46)91-50(48(79)80)6-18(65)26(52-14(2)61)40(89-50)30(69)20(67)8-56/h17-46,55-59,64-76H,5-12H2,1-4H3,(H,51,60)(H,52,61)(H,53,62)(H,54,63)(H,77,78)(H,79,80)/t17-,18-,19+,20+,21+,22+,23+,24+,25+,26+,27+,28+,29+,30+,31-,32-,33-,34+,35+,36+,37+,38+,39+,40+,41-,42-,43?,44?,45?,46?,49-,50-/m0/s1
InChIKeyASGIYJFFOLGEPX-JRFKQSOESA-N
ChEBI Ontology
Outgoing Relation(s)
(2S,4S,5R,6R)-5-Acetamido-2-[(3R,4S,5S,6R)-2-[(2R,3S,4R,5R)-5-acetamido-6-[[(2R,3R,4R,5R)-5-acetamido-4-[(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-3,6-dihydroxyoxan-2-yl]methoxy]-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid (CHEBI:146699) is a neuraminic acids (CHEBI:25508)
Synonyms  Source
5-acetamido-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranosylonic acid-(2->3)-D-galacto-hexopyranosyl-(1->4)-2-acetamido-2-deoxy-D-gluco-hexopyranosyl-(1->6)-[5-acetamido-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranosylonic acid-(2->3)-D-galacto-hexopyranosyl-(1->3)]-2-acetamido-2-deoxy-D-galacto-hexopyranoseSUBMITTER
NeuAc(a2-3)Gal(?1-4)GlcNAc(?1-6)[NeuAc(a2-3)Gal(?1-3)]GalNAcSUBMITTER
Manual XrefsDatabases
G04210UWGlyGen
G04210UWGlyTouCan