EMBL-EBI | Chemical Biology | ChEBI

Example searches: iron*, InChI=1S/CH4O/c1-2/h2H,1H3, caffeine | Advanced Search

CHEBI:151630 - (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,6R)-3,5-dihydroxy-2-(sulfooxymethyl)-6-[(2R,3R,4S)-1,3,4,5-tetrahydroxypentan-2-yl]oxyoxan-4-yl]oxy-3,5-dihydroxy-6-(sulfooxymethyl)oxan-4-yl]oxy-4,5-dihydroxyoxan-3-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3,4,5-trihydroxy-3,4-dihydro-2H-pyran-6-carboxylic acid

ChEBI IDCHEBI:151630
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,6R)-3,5-dihydroxy-2-(sulfooxymethyl)-6-[(2R,3R,4S)-1,3,4,5-tetrahydroxypentan-2-yl]oxyoxan-4-yl]oxy-3,5-dihydroxy-6-(sulfooxymethyl)oxan-4-yl]oxy-4,5-dihydroxyoxan-3-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3,4,5-trihydroxy-3,4-dihydro-2H-pyran-6-carboxylic acid
Stars
SubmitterGareth Owen
DownloadsMolfile
FormulaC37H59NO38S2
Net Charge0
Average Mass1189.982
Monoisotopic Mass1189.21565
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](COS(=O)(=O)O)O[C@@H](O[C@H]4[C@@H](O)[C@@H](COS(=O)(=O)O)O[C@@H](O[C@H](CO)[C@H](O)[C@@H](O)CO)[C@@H]4O)[C@@H]3O)O[C@@H]2C(=O)O)O[C@H](CO)[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_6*OSO/3=O/3=O][a2122A-1b_1-5][a2112h-1b_1-5_2*NCC/3=O][a21EEA-1a_1-5]/1-2-2-3-4-5/a4-b1_b3-c1_c3-d1_d4-e1_e3-f1
InChIInChI=1S/C37H59NO38S2/c1-7(42)38-13-25(71-34-21(51)18(48)19(49)29(75-34)31(55)56)15(45)10(4-41)67-33(13)74-28-20(50)22(52)35(76-30(28)32(57)58)72-27-17(47)12(6-66-78(62,63)64)70-37(24(27)54)73-26-16(46)11(5-65-77(59,60)61)69-36(23(26)53)68-9(3-40)14(44)8(43)2-39/h8-18,20-28,30,33-37,39-41,43-54H,2-6H2,1H3,(H,38,42)(H,55,56)(H,57,58)(H,59,60,61)(H,62,63,64)/t8-,9+,10+,11+,12+,13+,14+,15-,16-,17-,18-,20+,21+,22+,23+,24+,25+,26-,27-,28-,30-,33-,34+,35+,36+,37-/m0/s1
InChIKeyKNUIMBHJKNTBND-TVJIDCFYSA-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,6R)-3,5-dihydroxy-2-(sulfooxymethyl)-6-[(2R,3R,4S)-1,3,4,5-tetrahydroxypentan-2-yl]oxyoxan-4-yl]oxy-3,5-dihydroxy-6-(sulfooxymethyl)oxan-4-yl]oxy-4,5-dihydroxyoxan-3-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3,4,5-trihydroxy-3,4-dihydro-2H-pyran-6-carboxylic acid (CHEBI:151630) is a oligosaccharide sulfate (CHEBI:37909)
Manual XrefsDatabases
G52350KWGlyTouCan
G52350KWGlyGen