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CHEBI:148813 - (2R,3R,4R)-2-[(2S,3R,4R,5R,6R)-3-Acetamido-2-[(2S,3S,4R,5R,6R)-2-carboxy-6-[(2S,3R,4S,5S,6R)-2-[(2R,3S,4S,5R,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-[(2R,4S)-1,2,4,5-tetrahydroxypentan-3-yl]oxyoxan-4-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4,5-dihydroxyoxan-3-yl]oxy-5-hydroxy-6-(sulfooxymethyl)oxan-4-yl]oxy-3,4,5-trihydroxy-3,4-dihydro-2H-pyran-6-carboxylic acid

ChEBI IDCHEBI:148813
ChEBI Name(2R,3R,4R)-2-[(2S,3R,4R,5R,6R)-3-Acetamido-2-[(2S,3S,4R,5R,6R)-2-carboxy-6-[(2S,3R,4S,5S,6R)-2-[(2R,3S,4S,5R,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-[(2R,4S)-1,2,4,5-tetrahydroxypentan-3-yl]oxyoxan-4-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4,5-dihydroxyoxan-3-yl]oxy-5-hydroxy-6-(sulfooxymethyl)oxan-4-yl]oxy-3,4,5-trihydroxy-3,4-dihydro-2H-pyran-6-carboxylic acid
Stars
SubmitterGareth Owen
DownloadsMolfile
FormulaC37H59NO35S
Net Charge0
Average Mass1109.918
Monoisotopic Mass1109.25883
SMILESCC(=O)N[C@H]1[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](O[C@H]3[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]4[C@@H](O)[C@@H](CO)O[C@@H](OC([C@H](O)CO)[C@@H](O)CO)[C@@H]4O)[C@@H]3O)O[C@@H]2C(=O)O)O[C@H](COS(=O)(=O)O)[C@H](O)[C@@H]1O[C@@H]1OC(C(=O)O)=C(O)[C@H](O)[C@H]1O
WURCSWURCS=2.0/5,6,5/[h212h][a2112h-1b_1-5][a2122A-1b_1-5][a2112h-1b_1-5_2*NCC/3=O_6*OSO/3=O/3=O][a21EEA-1a_1-5]/1-2-2-3-4-5/a3-b1_b3-c1_c3-d1_d4-e1_e3-f1
InChIInChI=1S/C37H59NO35S/c1-7(43)38-13-25(68-34-20(52)17(49)18(50)29(72-34)31(56)57)16(48)12(6-63-74(60,61)62)66-33(13)71-28-19(51)21(53)35(73-30(28)32(58)59)69-26-14(46)11(5-42)65-37(23(26)55)70-27-15(47)10(4-41)64-36(22(27)54)67-24(8(44)2-39)9(45)3-40/h8-17,19-28,30,33-37,39-42,44-55H,2-6H2,1H3,(H,38,43)(H,56,57)(H,58,59)(H,60,61,62)/t8-,9+,10-,11-,12-,13-,14+,15+,16+,17+,19-,20-,21-,22-,23-,24?,25-,26+,27+,28+,30+,33+,34-,35-,36+,37+/m1/s1
InChIKeyVMOYFZHKXORISZ-JIRYUUBASA-N
ChEBI Ontology
Outgoing Relation(s)
(2R,3R,4R)-2-[(2S,3R,4R,5R,6R)-3-Acetamido-2-[(2S,3S,4R,5R,6R)-2-carboxy-6-[(2S,3R,4S,5S,6R)-2-[(2R,3S,4S,5R,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-[(2R,4S)-1,2,4,5-tetrahydroxypentan-3-yl]oxyoxan-4-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4,5-dihydroxyoxan-3-yl]oxy-5-hydroxy-6-(sulfooxymethyl)oxan-4-yl]oxy-3,4,5-trihydroxy-3,4-dihydro-2H-pyran-6-carboxylic acid (CHEBI:148813) is a oligosaccharide sulfate (CHEBI:37909)
Manual XrefsDatabases
G26915THGlyTouCan
G26915THGlyGen