EMBL-EBI | Chemical Biology | ChEBI

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

CHEBI:150998 - (2S,4S,5R,6R)-5-Acetamido-2-[[(2R,3R,4R,5R,6S)-5-acetamido-3,4-dihydroxy-6-[(2R,3S,4R,5R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-2-yl]methoxy]-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid

Default Structure
ChEBI IDCHEBI:150998
ChEBI Name(2S,4S,5R,6R)-5-Acetamido-2-[[(2R,3R,4R,5R,6S)-5-acetamido-3,4-dihydroxy-6-[(2R,3S,4R,5R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-2-yl]methoxy]-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
Stars
SubmitterGareth Owen
DownloadsMolfile
FormulaC25H42N2O19
Net Charge0
Average Mass674.606
Monoisotopic Mass674.23818
SMILESCC(=O)N[C@H]1[C@H](O[C@H]2[C@H](O)[C@@H](O)C(O)O[C@@H]2CO)O[C@H](CO[C@@]2(C(=O)O)C[C@H](O)[C@@H](NC(C)=O)[C@H]([C@H](O)[C@H](O)CO)O2)[C@H](O)[C@@H]1O
WURCSWURCS=2.0/3,3,2/[a2122h-1x_1-5][a2112h-1b_1-5_2*NCC/3=O][Aad21122h-2b_2-6_5*NCC/3=O]/1-2-3/a4-b1_b6-c2
InChIInChI=1S/C25H42N2O19/c1-7(30)26-13-9(32)3-25(24(40)41,46-21(13)15(34)10(33)4-28)42-6-12-16(35)17(36)14(27-8(2)31)23(44-12)45-20-11(5-29)43-22(39)19(38)18(20)37/h9-23,28-29,32-39H,3-6H2,1-2H3,(H,26,30)(H,27,31)(H,40,41)/t9-,10+,11+,12+,13+,14+,15+,16-,17+,18+,19+,20+,21+,22?,23-,25-/m0/s1
InChIKeyKMXRLVWHYWPPBS-KWVJBSPSSA-N
ChEBI Ontology
Outgoing Relation(s)
(2S,4S,5R,6R)-5-Acetamido-2-[[(2R,3R,4R,5R,6S)-5-acetamido-3,4-dihydroxy-6-[(2R,3S,4R,5R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-2-yl]methoxy]-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid (CHEBI:150998) is a neuraminic acids (CHEBI:25508)
Synonyms  Source
5-acetamido-3,5-dideoxy-D-glycero-beta-D-galacto-non-2-ulopyranosylonic acid-(2->6)-2-acetamido-2-deoxy-beta-D-galacto-hexopyranosyl-(1->4)-D-gluco-hexopyranoseSUBMITTER
NeuAc(b2-6)GalNAc(b1-4)GlcSUBMITTER
Manual XrefsDatabases
G45476HWGlyTouCan