EMBL-EBI | Chemical Biology | ChEBI

Example searches: iron*, InChI=1S/CH4O/c1-2/h2H,1H3, caffeine | Advanced Search

CHEBI:152329 - (2R,4S,5R,6R)-2-[[(2R,3R,4R,5R,6S)-5-Acetamido-4-[(2R,3R,4S,5S,6R)-4-[(2S,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,6-dihydroxyoxan-2-yl]methoxy]-4-hydroxy-5-[(2-hydroxyacetyl)amino]-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid

Default Structure
ChEBI IDCHEBI:152329
ChEBI Name(2R,4S,5R,6R)-2-[[(2R,3R,4R,5R,6S)-5-Acetamido-4-[(2R,3R,4S,5S,6R)-4-[(2S,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,6-dihydroxyoxan-2-yl]methoxy]-4-hydroxy-5-[(2-hydroxyacetyl)amino]-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
Stars
SubmitterGareth Owen
DownloadsMolfile
FormulaC33H55N3O25
Net Charge0
Average Mass893.799
Monoisotopic Mass893.31246
SMILESCC(=O)N[C@@H]1[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3NC(C)=O)[C@H]2O)[C@@H](O)[C@@H](CO[C@]2(C(=O)O)C[C@H](O)[C@@H](NC(=O)CO)[C@H]([C@H](O)[C@H](O)CO)O2)O[C@@H]1O
WURCSWURCS=2.0/4,4,3/[a2112h-1a_1-5_2*NCC/3=O][a2112h-1b_1-5][a2122h-1b_1-5_2*NCC/3=O][Aad21122h-2a_2-6_5*NCCO/3=O]/1-2-3-4/a3-b1_a6-d2_b3-c1
InChIInChI=1S/C33H55N3O25/c1-9(41)34-18-24(50)21(47)13(5-38)57-30(18)60-28-22(48)14(6-39)58-31(25(28)51)59-26-19(35-10(2)42)29(52)56-15(23(26)49)8-55-33(32(53)54)3-11(43)17(36-16(45)7-40)27(61-33)20(46)12(44)4-37/h11-15,17-31,37-40,43-44,46-52H,3-8H2,1-2H3,(H,34,41)(H,35,42)(H,36,45)(H,53,54)/t11-,12+,13+,14+,15+,17+,18+,19+,20+,21+,22-,23-,24+,25+,26+,27+,28-,29-,30-,31-,33+/m0/s1
InChIKeyQLQWGLYXNVPFQQ-CGJCVQCGSA-N
ChEBI Ontology
Outgoing Relation(s)
(2R,4S,5R,6R)-2-[[(2R,3R,4R,5R,6S)-5-Acetamido-4-[(2R,3R,4S,5S,6R)-4-[(2S,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,6-dihydroxyoxan-2-yl]methoxy]-4-hydroxy-5-[(2-hydroxyacetyl)amino]-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid (CHEBI:152329) is a neuraminic acids (CHEBI:25508)
Synonyms  Source
2-acetamido-2-deoxy-beta-D-gluco-hexopyranosyl-(1->3)-beta-D-galacto-hexopyranosyl-(1->3)-[3,5-dideoxy-5-glycolamido-D-glycero-alpha-D-galacto-non-2-ulopyranosylonic acid-(2->6)]-2-acetamido-2-deoxy-alpha-D-galacto-hexopyranoseSUBMITTER
GlcNAc(b1-3)Gal(b1-3)[NeuGc(a2-6)]a-GalNAcSUBMITTER
Manual XrefsDatabases
G58695FXGlyGen
G58695FXGlyTouCan