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CHEBI:146613 - (2S,3S,4R,5R,6R)-3-[(2S,3R,4R,5R,6R)-3-Acetamido-4-hydroxy-6-(hydroxymethyl)-5-sulfooxyoxan-2-yl]oxy-6-[(2S,3R,4S,5R)-2-acetamido-1,5,6-trihydroxy-4-sulfooxyhexan-3-yl]oxy-4,5-dihydroxyoxane-2-carboxylic acid

ChEBI IDCHEBI:146613
ChEBI Name(2S,3S,4R,5R,6R)-3-[(2S,3R,4R,5R,6R)-3-Acetamido-4-hydroxy-6-(hydroxymethyl)-5-sulfooxyoxan-2-yl]oxy-6-[(2S,3R,4S,5R)-2-acetamido-1,5,6-trihydroxy-4-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](OS(=O)(=O)O)[C@H](O)CO)[C@H](CO)NC(C)=O)O[C@@H]2C(=O)O)O[C@H](CO)[C@H](OS(=O)(=O)O)[C@@H]1O
WURCSWURCS=2.0/3,3,2/[h2112h_2*NCC/3=O_4*OSO/3=O/3=O][a2122A-1b_1-5][a2112h-1b_1-5_2*NCC/3=O_4*OSO/3=O/3=O]/1-2-3/a3-b1_b4-c1
InChIInChI=1S/C22H38N2O23S2/c1-6(28)23-8(3-25)15(16(9(30)4-26)46-48(36,37)38)43-22-14(33)13(32)18(19(45-22)20(34)35)44-21-11(24-7(2)29)12(31)17(10(5-27)42-21)47-49(39,40)41/h8-19,21-22,25-27,30-33H,3-5H2,1-2H3,(H,23,28)(H,24,29)(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
InChIKeyPGQUWFQLWJEWCJ-CAYNDRLCSA-N
ChEBI Ontology
Outgoing Relation(s)
(2S,3S,4R,5R,6R)-3-[(2S,3R,4R,5R,6R)-3-Acetamido-4-hydroxy-6-(hydroxymethyl)-5-sulfooxyoxan-2-yl]oxy-6-[(2S,3R,4S,5R)-2-acetamido-1,5,6-trihydroxy-4-sulfooxyhexan-3-yl]oxy-4,5-dihydroxyoxane-2-carboxylic acid (CHEBI:146613) is a N-acyl-hexosamine (CHEBI:21656)
Manual XrefsDatabases
G02086TBGlyTouCan
G02086TBGlyGen