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CHEBI:152812 - (2R,4S,5R,6R)-5-Acetamido-2-[[(2R,3R,4S,5R,6S)-6-[(2R,3S,4R,5R,6R)-5-acetamido-6-[[(2R,3R,4S,5R,6R)-6-[(2S,3R,4S,5R)-2-acetamido-6-[(2R,4S,5R,6R)-5-acetamido-2-carboxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl]oxy-1,4,5-trihydroxyhexan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-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:152812
ChEBI Name(2R,4S,5R,6R)-5-Acetamido-2-[[(2R,3R,4S,5R,6S)-6-[(2R,3S,4R,5R,6R)-5-acetamido-6-[[(2R,3R,4S,5R,6R)-6-[(2S,3R,4S,5R)-2-acetamido-6-[(2R,4S,5R,6R)-5-acetamido-2-carboxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl]oxy-1,4,5-trihydroxyhexan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-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
FormulaC50H84N4O40S
Net Charge0
Average Mass1413.277
Monoisotopic Mass1412.43825
SMILESCC(=O)N[C@H]1[C@H](OC[C@H]2O[C@@H](O[C@@H]([C@@H](O)[C@H](O)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](CO)NC(C)=O)[C@H](O)[C@@H](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=2.0/4,6,5/[h2112h_2*NCC/3=O][a2112h-1b_1-5][a2122h-1b_1-5_2*NCC/3=O_6*OSO/3=O/3=O][Aad21122h-2a_2-6_5*NCC/3=O]/1-2-3-2-4-4/a3-b1_a6-f2_b6-c1_c4-d1_d6-e2
InChIInChI=1S/C50H84N4O40S/c1-14(58)51-18(7-55)40(32(69)23(66)10-85-49(47(77)78)5-19(62)27(52-15(2)59)42(93-49)30(67)21(64)8-56)91-45-38(75)36(73)33(70)24(88-45)11-84-44-29(54-17(4)61)35(72)41(26(90-44)13-87-95(81,82)83)92-46-39(76)37(74)34(71)25(89-46)12-86-50(48(79)80)6-20(63)28(53-16(3)60)43(94-50)31(68)22(65)9-57/h18-46,55-57,62-76H,5-13H2,1-4H3,(H,51,58)(H,52,59)(H,53,60)(H,54,61)(H,77,78)(H,79,80)(H,81,82,83)/t18-,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-,46-,49+,50+/m0/s1
InChIKeyCARPGOZPVRPIJE-KQTOAACFSA-N
ChEBI Ontology
Outgoing Relation(s)
(2R,4S,5R,6R)-5-Acetamido-2-[[(2R,3R,4S,5R,6S)-6-[(2R,3S,4R,5R,6R)-5-acetamido-6-[[(2R,3R,4S,5R,6R)-6-[(2S,3R,4S,5R)-2-acetamido-6-[(2R,4S,5R,6R)-5-acetamido-2-carboxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl]oxy-1,4,5-trihydroxyhexan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-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:152812) is a oligosaccharide sulfate (CHEBI:37909)
Manual XrefsDatabases
G66576RCGlyTouCan
G66576RCGlyGen