EMBL-EBI | Chemical Biology | ChEBI

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

CHEBI:152871 - (2R,3S,4S,5R,6R)-6-[(2R,3S,4R,5R,6R)-5-Acetamido-6-[(2S,3S,4R,5R,6R)-2-carboxy-4,5-dihydroxy-6-[(2S,3S,4R,5R)-4-hydroxy-2,5-bis(hydroxymethyl)oxolan-3-yl]oxyoxan-3-yl]oxy-4-hydroxy-2-(sulfooxymethyl)oxan-3-yl]oxy-3,4-dihydroxy-5-sulfooxyoxane-2-carboxylic acid

Default Structure
ChEBI IDCHEBI:152871
ChEBI Name(2R,3S,4S,5R,6R)-6-[(2R,3S,4R,5R,6R)-5-Acetamido-6-[(2S,3S,4R,5R,6R)-2-carboxy-4,5-dihydroxy-6-[(2S,3S,4R,5R)-4-hydroxy-2,5-bis(hydroxymethyl)oxolan-3-yl]oxyoxan-3-yl]oxy-4-hydroxy-2-(sulfooxymethyl)oxan-3-yl]oxy-3,4-dihydroxy-5-sulfooxyoxane-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](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]2OS(=O)(=O)O)[C@@H]1O
WURCSWURCS=2.0/4,4,3/[h1122h_2-5][a2122A-1b_1-5][a2122h-1a_1-5_2*NCC/3=O_6*OSO/3=O/3=O][a2121A-1a_1-5_2*OSO/3=O/3=O]/1-2-3-4/a4-b1_b4-c1_c4-d1
InChIInChI=1S/C26H41NO28S2/c1-5(30)27-9-11(32)17(51-26-20(55-57(44,45)46)13(34)12(33)19(53-26)22(37)38)8(4-47-56(41,42)43)49-24(9)52-18-14(35)15(36)25(54-21(18)23(39)40)50-16-7(3-29)48-6(2-28)10(16)31/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-/m1/s1
InChIKeyJPSBJISLKMMKTD-GWIIUTQMSA-N
ChEBI Ontology
Outgoing Relation(s)
(2R,3S,4S,5R,6R)-6-[(2R,3S,4R,5R,6R)-5-Acetamido-6-[(2S,3S,4R,5R,6R)-2-carboxy-4,5-dihydroxy-6-[(2S,3S,4R,5R)-4-hydroxy-2,5-bis(hydroxymethyl)oxolan-3-yl]oxyoxan-3-yl]oxy-4-hydroxy-2-(sulfooxymethyl)oxan-3-yl]oxy-3,4-dihydroxy-5-sulfooxyoxane-2-carboxylic acid (CHEBI:152871) is a carbohydrates and carbohydrate derivatives (CHEBI:78616)
Manual XrefsDatabases
G66929UTGlyGen
G66929UTGlyTouCan