EMBL-EBI | Chemical Biology | ChEBI

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

CHEBI:154586 - (2R,3S,4S,5R,6R)-6-[(2R,3S,4R,5R,6S)-5-Acetamido-6-[(2S,3S,4R,5R,6R)-6-[(2S,3R,4R,5R)-2,5-bis(hydroxymethyl)-4-sulfooxyoxolan-3-yl]oxy-2-carboxy-4,5-dihydroxyoxan-3-yl]oxy-4-hydroxy-2-(sulfooxymethyl)oxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid

Default Structure
ChEBI IDCHEBI:154586
ChEBI Name(2R,3S,4S,5R,6R)-6-[(2R,3S,4R,5R,6S)-5-Acetamido-6-[(2S,3S,4R,5R,6R)-6-[(2S,3R,4R,5R)-2,5-bis(hydroxymethyl)-4-sulfooxyoxolan-3-yl]oxy-2-carboxy-4,5-dihydroxyoxan-3-yl]oxy-4-hydroxy-2-(sulfooxymethyl)oxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
Stars
SubmitterGareth Owen
DownloadsMolfile
FormulaC26H41NO28S2
Net Charge0
Average Mass879.727
Monoisotopic Mass879.12565
SMILESCC(=O)N[C@H]1[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](O[C@H]3[C@H](OS(=O)(=O)O)[C@@H](CO)O[C@H]3CO)O[C@@H]2C(=O)O)O[C@H](COS(=O)(=O)O)[C@@H](O[C@@H]2O[C@@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)[C@@H]1O
WURCSWURCS=2.0/4,4,3/[h1122h_2-5_3*OSO/3=O/3=O][a2122A-1b_1-5][a2122h-1b_1-5_2*NCC/3=O_6*OSO/3=O/3=O][a2121A-1a_1-5]/1-2-3-4/a4-b1_b4-c1_c4-d1
InChIInChI=1S/C26H41NO28S2/c1-5(30)27-9-10(31)16(50-25-14(35)11(32)12(33)20(53-25)22(37)38)8(4-47-56(41,42)43)49-24(9)52-19-13(34)15(36)26(54-21(19)23(39)40)51-17-6(2-28)48-7(3-29)18(17)55-57(44,45)46/h6-21,24-26,28-29,31-36H,2-4H2,1H3,(H,27,30)(H,37,38)(H,39,40)(H,41,42,43)(H,44,45,46)/t6-,7+,8+,9+,10+,11-,12-,13+,14+,15+,16+,17+,18+,19-,20+,21-,24-,25+,26+/m0/s1
InChIKeyNBRJOLQMGTWYPH-WIYCEQSQSA-N
ChEBI Ontology
Outgoing Relation(s)
(2R,3S,4S,5R,6R)-6-[(2R,3S,4R,5R,6S)-5-Acetamido-6-[(2S,3S,4R,5R,6R)-6-[(2S,3R,4R,5R)-2,5-bis(hydroxymethyl)-4-sulfooxyoxolan-3-yl]oxy-2-carboxy-4,5-dihydroxyoxan-3-yl]oxy-4-hydroxy-2-(sulfooxymethyl)oxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid (CHEBI:154586) is a carbohydrates and carbohydrate derivatives (CHEBI:78616)
Manual XrefsDatabases
G89293FUGlyGen
G89293FUGlyTouCan