EMBL-EBI | Chemical Biology | ChEBI

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

CHEBI:150246 - (2S,4S,5R,6R)-5-Acetamido-2-[(2R,3R,4R,5S,6R)-5-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-[(3R,4R,5R,6R)-3-acetamido-2,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid

Default Structure
ChEBI IDCHEBI:150246
ChEBI Name(2S,4S,5R,6R)-5-Acetamido-2-[(2R,3R,4R,5S,6R)-5-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-[(3R,4R,5R,6R)-3-acetamido-2,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
Stars
SubmitterGareth Owen
DownloadsMolfile
FormulaC33H55N3O24
Net Charge0
Average Mass877.800
Monoisotopic Mass877.31755
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(C)=O)[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)OC(O)[C@@H]3NC(C)=O)O[C@@H]2CO)O[C@H](CO)[C@H](O)[C@@H]1O
WURCSWURCS=2.0/4,4,3/[a2112h-1x_1-5_2*NCC/3=O][a2112h-1b_1-5][Aad21122h-2a_2-6_5*NCC/3=O][a2112h-1a_1-5_2*NCC/3=O]/1-2-3-4/a3-b1_b3-c2_b4-d1
InChIInChI=1S/C33H55N3O24/c1-9(41)34-17-12(44)4-33(32(52)53,59-27(17)20(46)13(45)5-37)60-28-24(50)31(58-26-19(36-11(3)43)29(51)54-15(7-39)22(26)48)56-16(8-40)25(28)57-30-18(35-10(2)42)23(49)21(47)14(6-38)55-30/h12-31,37-40,44-51H,4-8H2,1-3H3,(H,34,41)(H,35,42)(H,36,43)(H,52,53)/t12-,13+,14+,15+,16+,17+,18+,19+,20+,21-,22-,23+,24+,25-,26+,27+,28+,29?,30+,31-,33-/m0/s1
InChIKeyITZOANNFSIFPIY-MTIXDSJSSA-N
ChEBI Ontology
Outgoing Relation(s)
(2S,4S,5R,6R)-5-Acetamido-2-[(2R,3R,4R,5S,6R)-5-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-[(3R,4R,5R,6R)-3-acetamido-2,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid (CHEBI:150246) is a neuraminic acids (CHEBI:25508)
Synonyms  Source
5-acetamido-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranosylonic acid-(2->3)-[2-acetamido-2-deoxy-alpha-D-galacto-hexopyranosyl-(1->4)]-beta-D-galacto-hexopyranosyl-(1->3)-2-acetamido-2-deoxy-D-galacto-hexopyranoseSUBMITTER
NeuAc(a2-3)[GalNAc(a1-4)]Gal(b1-3)GalNAcSUBMITTER
Manual XrefsDatabases
G35238UKGlyTouCan
G35238UKGlyGen