EMBL-EBI | Chemical Biology | ChEBI

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

CHEBI:148247 - (2S,3S,4R,5R,6R)-3-[(2S,3R,4R,5R,6R)-3-Acetamido-4,5-dihydroxy-6-(sulfooxymethyl)oxan-2-yl]oxy-6-[(2S,3R,4S,5R)-2-acetamido-1,4,5-trihydroxy-6-sulfooxyhexan-3-yl]oxy-4,5-dihydroxyoxane-2-carboxylic acid

ChEBI IDCHEBI:148247
ChEBI Name(2S,3S,4R,5R,6R)-3-[(2S,3R,4R,5R,6R)-3-Acetamido-4,5-dihydroxy-6-(sulfooxymethyl)oxan-2-yl]oxy-6-[(2S,3R,4S,5R)-2-acetamido-1,4,5-trihydroxy-6-sulfooxyhexan-3-yl]oxy-4,5-dihydroxyoxane-2-carboxylic acid
Stars
SubmitterGareth Owen
DownloadsMolfile
FormulaC22H38N2O23S2
Net Charge0
Average Mass762.671
Monoisotopic Mass762.13068
SMILESCC(=O)N[C@H]1[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](O[C@@H]([C@@H](O)[C@H](O)COS(=O)(=O)O)[C@H](CO)NC(C)=O)O[C@@H]2C(=O)O)O[C@H](COS(=O)(=O)O)[C@H](O)[C@@H]1O
WURCSWURCS=2.0/3,3,2/[h2112h_2*NCC/3=O_6*OSO/3=O/3=O][a2122A-1b_1-5][a2112h-1b_1-5_2*NCC/3=O_6*OSO/3=O/3=O]/1-2-3/a3-b1_b4-c1
InChIInChI=1S/C22H38N2O23S2/c1-6(26)23-8(3-25)17(12(29)9(28)4-42-48(36,37)38)45-22-16(33)15(32)18(19(47-22)20(34)35)46-21-11(24-7(2)27)14(31)13(30)10(44-21)5-43-49(39,40)41/h8-19,21-22,25,28-33H,3-5H2,1-2H3,(H,23,26)(H,24,27)(H,34,35)(H,36,37,38)(H,39,40,41)/t8-,9+,10+,11+,12-,13-,14+,15+,16+,17+,18-,19-,21-,22+/m0/s1
InChIKeySGNNEVGCZBGJNT-AZQDBXNISA-N
ChEBI Ontology
Outgoing Relation(s)
(2S,3S,4R,5R,6R)-3-[(2S,3R,4R,5R,6R)-3-Acetamido-4,5-dihydroxy-6-(sulfooxymethyl)oxan-2-yl]oxy-6-[(2S,3R,4S,5R)-2-acetamido-1,4,5-trihydroxy-6-sulfooxyhexan-3-yl]oxy-4,5-dihydroxyoxane-2-carboxylic acid (CHEBI:148247) is a N-acyl-hexosamine (CHEBI:21656)
Manual XrefsDatabases
G20112REGlyTouCan
G20112REGlyGen