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CHEBI:152176 - (2R,4S,5R,6R)-5-Acetamido-2-[[(2R,3R,4S,5R,6S)-6-[(2R,3S,4R,5R,6S)-5-acetamido-6-[(2S,3R,4S,5S,6R)-2-[(2R,3S,4R,5S)-5-acetamido-2,4,6-trihydroxy-1-sulfooxyhexan-3-yl]oxy-3,5-dihydroxy-6-(sulfooxymethyl)oxan-4-yl]oxy-4-hydroxy-2-(sulfooxymethyl)oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid

ChEBI IDCHEBI:152176
ChEBI Name(2R,4S,5R,6R)-5-Acetamido-2-[[(2R,3R,4S,5R,6S)-6-[(2R,3S,4R,5R,6S)-5-acetamido-6-[(2S,3R,4S,5S,6R)-2-[(2R,3S,4R,5S)-5-acetamido-2,4,6-trihydroxy-1-sulfooxyhexan-3-yl]oxy-3,5-dihydroxy-6-(sulfooxymethyl)oxan-4-yl]oxy-4-hydroxy-2-(sulfooxymethyl)oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
Stars
SubmitterGareth Owen
DownloadsMolfile
FormulaC39H67N3O38S3
Net Charge0
Average Mass1282.149
Monoisotopic Mass1281.25647
SMILESCC(=O)N[C@H]1[C@H](O[C@H]2[C@@H](O)[C@@H](COS(=O)(=O)O)O[C@@H](O[C@@H]([C@H](O)[C@H](CO)NC(C)=O)[C@H](O)COS(=O)(=O)O)[C@@H]2O)O[C@H](COS(=O)(=O)O)[C@@H](O[C@@H]2O[C@H](CO[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](O)[C@H](O)[C@H]2O)[C@@H]1O
WURCSWURCS=2.0/5,5,4/[h2122h_2*NCC/3=O_6*OSO/3=O/3=O][a2112h-1b_1-5_6*OSO/3=O/3=O][a2122h-1b_1-5_2*NCC/3=O_6*OSO/3=O/3=O][a2112h-1b_1-5][Aad21122h-2a_2-6_5*NCC/3=O]/1-2-3-4-5/a4-b1_b3-c1_c4-d1_d6-e2
InChIInChI=1S/C39H67N3O38S3/c1-11(45)40-14(5-43)23(51)31(17(50)7-71-81(61,62)63)77-37-30(58)34(26(54)19(75-37)9-72-82(64,65)66)79-35-22(42-13(3)47)27(55)32(20(76-35)10-73-83(67,68)69)78-36-29(57)28(56)25(53)18(74-36)8-70-39(38(59)60)4-15(48)21(41-12(2)46)33(80-39)24(52)16(49)6-44/h14-37,43-44,48-58H,4-10H2,1-3H3,(H,40,45)(H,41,46)(H,42,47)(H,59,60)(H,61,62,63)(H,64,65,66)(H,67,68,69)/t14-,15-,16+,17+,18+,19+,20+,21+,22+,23+,24+,25-,26-,27+,28-,29+,30+,31+,32+,33+,34-,35-,36-,37-,39+/m0/s1
InChIKeyXISGMTSVOIMJOU-LYUASVACSA-N
ChEBI Ontology
Outgoing Relation(s)
(2R,4S,5R,6R)-5-Acetamido-2-[[(2R,3R,4S,5R,6S)-6-[(2R,3S,4R,5R,6S)-5-acetamido-6-[(2S,3R,4S,5S,6R)-2-[(2R,3S,4R,5S)-5-acetamido-2,4,6-trihydroxy-1-sulfooxyhexan-3-yl]oxy-3,5-dihydroxy-6-(sulfooxymethyl)oxan-4-yl]oxy-4-hydroxy-2-(sulfooxymethyl)oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid (CHEBI:152176) is a oligosaccharide sulfate (CHEBI:37909)
Manual XrefsDatabases
G60538YYGlyTouCan
G60538YYGlyGen