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CHEBI:157181 - (2S,4S,5R,6R)-5-Acetamido-2-[(2R,3R,4S,5S,6R)-2-[(2S,3R,4S,5R)-2-acetamido-6-[(2R,3R,4R,5S,6R)-3-acetamido-5-[(2S,3R,4R,5R,6R)-5-[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4,5-trihydroxyhexan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid

Default Structure
ChEBI IDCHEBI:157181
ChEBI Name(2S,4S,5R,6R)-5-Acetamido-2-[(2R,3R,4S,5S,6R)-2-[(2S,3R,4S,5R)-2-acetamido-6-[(2R,3R,4R,5S,6R)-3-acetamido-5-[(2S,3R,4R,5R,6R)-5-[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4,5-trihydroxyhexan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
Stars
SubmitterGareth Owen
DownloadsMolfile
FormulaC47H80N4O34
Net Charge0
Average Mass1245.151
Monoisotopic Mass1244.46540
SMILESCC(=O)N[C@H]1[C@H](OC[C@@H](O)[C@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@]3(C(=O)O)C[C@H](O)[C@@H](NC(C)=O)[C@H]([C@H](O)[C@H](O)CO)O3)[C@H]2O)[C@H](CO)NC(C)=O)O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3NC(C)=O)[C@H](O)[C@H]2O)[C@@H]1O
WURCSWURCS=2.0/5,6,5/[h2112h_2*NCC/3=O][a2112h-1b_1-5][Aad21122h-2a_2-6_5*NCC/3=O][a2122h-1b_1-5_2*NCC/3=O][a2122h-1a_1-5_2*NCC/3=O]/1-2-3-4-2-5/a3-b1_a6-d1_b3-c2_d4-e1_e4-f1
InChIInChI=1S/C47H80N4O34/c1-13(58)48-17(6-52)37(81-45-36(73)41(31(68)22(9-55)78-45)85-47(46(74)75)5-18(62)25(49-14(2)59)40(84-47)28(65)19(63)7-53)29(66)20(64)12-76-42-27(51-16(4)61)33(70)38(23(10-56)79-42)83-44-35(72)34(71)39(24(11-57)80-44)82-43-26(50-15(3)60)32(69)30(67)21(8-54)77-43/h17-45,52-57,62-73H,5-12H2,1-4H3,(H,48,58)(H,49,59)(H,50,60)(H,51,61)(H,74,75)/t17-,18-,19+,20+,21+,22+,23+,24+,25+,26+,27+,28+,29-,30+,31-,32+,33+,34+,35+,36+,37+,38+,39-,40+,41-,42+,43+,44-,45-,47-/m0/s1
InChIKeyDLOPQLPWUQVRHF-OINRZTSQSA-N
ChEBI Ontology
Outgoing Relation(s)
(2S,4S,5R,6R)-5-Acetamido-2-[(2R,3R,4S,5S,6R)-2-[(2S,3R,4S,5R)-2-acetamido-6-[(2R,3R,4R,5S,6R)-3-acetamido-5-[(2S,3R,4R,5R,6R)-5-[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4,5-trihydroxyhexan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid (CHEBI:157181) is a carbohydrates and carbohydrate derivatives (CHEBI:78616)
Manual XrefsDatabases
G76500NBGlyTouCan
G76500NBGlyGen