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CHEBI:148556 - [(2R,3R,4S,5R,6S)-6-[(2R,3S,4R,5R,6S)-5-Acetamido-6-[(2S,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6R)-5-acetamido-6-[(2R,3S,4R,5S)-5-acetamido-2,3,6-trihydroxy-4-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexoxy]-4-hydroxy-2-(sulfooxymethyl)oxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-2-(sulfooxymethyl)oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl hydrogen sulfate

ChEBI IDCHEBI:148556
ChEBI Name[(2R,3R,4S,5R,6S)-6-[(2R,3S,4R,5R,6S)-5-Acetamido-6-[(2S,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6R)-5-acetamido-6-[(2R,3S,4R,5S)-5-acetamido-2,3,6-trihydroxy-4-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexoxy]-4-hydroxy-2-(sulfooxymethyl)oxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-2-(sulfooxymethyl)oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl hydrogen sulfate
Stars
SubmitterGareth Owen
DownloadsMolfile
FormulaC42H73N3O40S3
Net Charge0
Average Mass1356.228
Monoisotopic Mass1355.29325
SMILESCC(=O)N[C@H]1[C@H](O[C@H]2[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]3[C@H](O)[C@@H](NC(C)=O)[C@H](OC[C@@H](O)[C@H](O)[C@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)[C@H](CO)NC(C)=O)O[C@@H]3COS(=O)(=O)O)[C@@H]2O)O[C@H](COS(=O)(=O)O)[C@@H](O[C@@H]2O[C@H](COS(=O)(=O)O)[C@H](O)[C@H](O)[C@H]2O)[C@@H]1O
WURCSWURCS=2.0/4,6,5/[h2112h_2*NCC/3=O][a2112h-1b_1-5][a2122h-1b_1-5_2*NCC/3=O_6*OSO/3=O/3=O][a2112h-1b_1-5_6*OSO/3=O/3=O]/1-2-3-2-3-4/a3-b1_a6-c1_c4-d1_d3-e1_e4-f1
InChIInChI=1S/C42H73N3O40S3/c1-11(49)43-14(4-46)34(82-40-31(61)29(59)24(54)16(5-47)77-40)23(53)15(52)7-73-38-21(44-12(2)50)27(57)35(19(80-38)9-75-87(67,68)69)84-42-33(63)37(26(56)17(6-48)78-42)85-39-22(45-13(3)51)28(58)36(20(81-39)10-76-88(70,71)72)83-41-32(62)30(60)25(55)18(79-41)8-74-86(64,65)66/h14-42,46-48,52-63H,4-10H2,1-3H3,(H,43,49)(H,44,50)(H,45,51)(H,64,65,66)(H,67,68,69)(H,70,71,72)/t14-,15+,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-/m0/s1
InChIKeyLKCDTLMNHCSIKE-WRYGGDNPSA-N
ChEBI Ontology
Outgoing Relation(s)
[(2R,3R,4S,5R,6S)-6-[(2R,3S,4R,5R,6S)-5-Acetamido-6-[(2S,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6R)-5-acetamido-6-[(2R,3S,4R,5S)-5-acetamido-2,3,6-trihydroxy-4-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexoxy]-4-hydroxy-2-(sulfooxymethyl)oxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-2-(sulfooxymethyl)oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl hydrogen sulfate (CHEBI:148556) is a oligosaccharide sulfate (CHEBI:37909)
Manual XrefsDatabases
G23126IFGlyTouCan
G23126IFGlyGen