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CHEBI:149210 - (2S,4S,5R,6R)-5-Acetamido-2-[(2S,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6S)-5-acetamido-6-[(2S,3R,4S,5S,6R)-2-[(2R,3R,4R,5S)-5-acetamido-2,6-dihydroxy-1-sulfooxy-4-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyhexan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-2-(sulfooxymethyl)oxan-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:149210
ChEBI Name(2S,4S,5R,6R)-5-Acetamido-2-[(2S,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6S)-5-acetamido-6-[(2S,3R,4S,5S,6R)-2-[(2R,3R,4R,5S)-5-acetamido-2,6-dihydroxy-1-sulfooxy-4-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyhexan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-2-(sulfooxymethyl)oxan-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
FormulaC45H77N3O39S2
Net Charge0
Average Mass1348.227
Monoisotopic Mass1347.35756
SMILESCC(=O)N[C@H]1[C@H](O[C@H]2[C@@H](O)[C@@H](CO)O[C@@H](O[C@@H]([C@H](O[C@@H]3O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]3O)[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@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]1O
WURCSWURCS=2.0/5,6,5/[h2122h_2*NCC/3=O_6*OSO/3=O/3=O][a1221m-1a_1-5][a2112h-1b_1-5][a2122h-1b_1-5_2*NCC/3=O_6*OSO/3=O/3=O][Aad21122h-2a_2-6_5*NCC/3=O]/1-2-3-4-3-5/a3-b1_a4-c1_c3-d1_d4-e1_e3-f2
InChIInChI=1S/C45H77N3O39S2/c1-12-25(59)30(64)31(65)41(78-12)82-34(16(6-49)46-13(2)53)35(19(58)10-76-88(70,71)72)83-42-32(66)38(27(61)20(8-51)79-42)85-40-24(48-15(4)55)29(63)36(22(81-40)11-77-89(73,74)75)84-43-33(67)39(28(62)21(9-52)80-43)87-45(44(68)69)5-17(56)23(47-14(3)54)37(86-45)26(60)18(57)7-50/h12,16-43,49-52,56-67H,5-11H2,1-4H3,(H,46,53)(H,47,54)(H,48,55)(H,68,69)(H,70,71,72)(H,73,74,75)/t12-,16-,17-,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-,45-/m0/s1
InChIKeyYTACNKKFEDGVMU-SSODQDIYSA-N
ChEBI Ontology
Outgoing Relation(s)
(2S,4S,5R,6R)-5-Acetamido-2-[(2S,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6S)-5-acetamido-6-[(2S,3R,4S,5S,6R)-2-[(2R,3R,4R,5S)-5-acetamido-2,6-dihydroxy-1-sulfooxy-4-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyhexan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-2-(sulfooxymethyl)oxan-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:149210) is a oligosaccharide sulfate (CHEBI:37909)
Manual XrefsDatabases
G31716EVGlyTouCan
G31716EVGlyGen