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CHEBI:152089 - (2S,4S,5R,6R)-5-Acetamido-2-[(2S,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6R)-5-acetamido-6-[(2R,3S,4R,5S)-5-acetamido-4-[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(sulfooxymethyl)oxan-2-yl]oxy-2,3,6-trihydroxyhexoxy]-2-(hydroxymethyl)-4-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-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 IDCHEBI:152089
ChEBI Name(2S,4S,5R,6R)-5-Acetamido-2-[(2S,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6R)-5-acetamido-6-[(2R,3S,4R,5S)-5-acetamido-4-[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(sulfooxymethyl)oxan-2-yl]oxy-2,3,6-trihydroxyhexoxy]-2-(hydroxymethyl)-4-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-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
FormulaC47H80N4O36S
Net Charge0
Average Mass1309.216
Monoisotopic Mass1308.42730
SMILESCC(=O)N[C@H]1[C@H](O[C@@H]([C@@H](O)[C@H](O)CO[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O[C@]4(C(=O)O)C[C@H](O)[C@@H](NC(C)=O)[C@H]([C@H](O)[C@H](O)CO)O4)[C@H]3O)[C@H](O[C@@H]3O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]3O)[C@H]2NC(C)=O)[C@H](CO)NC(C)=O)O[C@H](COS(=O)(=O)O)[C@@H](O)[C@@H]1O
WURCSWURCS=2.0/6,6,5/[h2112h_2*NCC/3=O][a2122h-1b_1-5_2*NCC/3=O_6*OSO/3=O/3=O][a2122h-1b_1-5_2*NCC/3=O][a1221m-1a_1-5][a2112h-1b_1-5][Aad21122h-2a_2-6_5*NCC/3=O]/1-2-3-4-5-6/a3-b1_a6-c1_c3-d1_c4-e1_e3-f2
InChIInChI=1S/C47H80N4O36S/c1-13-28(63)34(69)35(70)44(79-13)85-40-27(51-17(5)59)42(77-11-21(62)30(65)37(18(7-52)48-14(2)56)83-43-26(50-16(4)58)33(68)31(66)24(82-43)12-78-88(74,75)76)81-23(10-55)38(40)84-45-36(71)41(32(67)22(9-54)80-45)87-47(46(72)73)6-19(60)25(49-15(3)57)39(86-47)29(64)20(61)8-53/h13,18-45,52-55,60-71H,6-12H2,1-5H3,(H,48,56)(H,49,57)(H,50,58)(H,51,59)(H,72,73)(H,74,75,76)/t13-,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
InChIKeyRPAXUAJPDIENRH-IRTFGHRUSA-N
ChEBI Ontology
Outgoing Relation(s)
(2S,4S,5R,6R)-5-Acetamido-2-[(2S,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6R)-5-acetamido-6-[(2R,3S,4R,5S)-5-acetamido-4-[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(sulfooxymethyl)oxan-2-yl]oxy-2,3,6-trihydroxyhexoxy]-2-(hydroxymethyl)-4-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-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:152089) is a oligosaccharide sulfate (CHEBI:37909)
Manual XrefsDatabases
G57130XGGlyTouCan
G57130XGGlyGen