EMBL-EBI | Chemical Biology | ChEBI
Example searches: iron*, InChI=1S/CH4O/c1-2/h2H,1H3, caffeine | Advanced Search
CHEBI:189512 - Carboxyatractyloside
| Formula | C31H46O18S2 |
| Net Charge | 0 |
| Average Mass | 770.825 |
| Monoisotopic Mass | 770.21256 |
| SMILES | [H][C@@]12CC[C@]3([H])[C@@](CC[C@]4([H])C(C(=O)O)(C(=O)O)C[C@@H](O[C@@H]5O[C@H](CO)[C@@H](OS(=O)(=O)O)[C@H](OS(=O)(=O)O)[C@H]5OC(=O)CC(C)C)C[C@@]34C)(C1)[C@@H](O)C2=C |
| InChI | InChI=1S/C31H46O18S2/c1-14(2)9-21(33)47-24-23(49-51(42,43)44)22(48-50(39,40)41)18(13-32)46-26(24)45-17-11-29(4)19-6-5-16-10-30(19,25(34)15(16)3)8-7-20(29)31(12-17,27(35)36)28(37)38/h14,16-20,22-26,32,34H,3,5-13H2,1-2,4H3,(H,35,36)(H,37,38)(H,39,40,41)(H,42,43,44)/t16-,17+,18-,19+,20+,22-,23+,24-,25+,26-,29+,30-/m1/s1 |
| InChIKey | AQFATIOBERWBDY-LNQSNDDKSA-N |
| Species of Metabolite | Component | Source | Comments |
|---|---|---|---|
| Oryza sativa (ncbitaxon:4530) | leaf sheath (BTO:0005094) | MetaboLights (MTBLS3518) |
| ChEBI Ontology |
|---|
| Outgoing Relation(s) |
| Carboxyatractyloside (CHEBI:189512) is a diterpene glycoside (CHEBI:71939) |
| IUPAC Name |
|---|
| (1R,4S,7S,9S,10S,13R,15S)-15-hydroxy-7-[(2R,3R,4R,5R,6R)-6-(hydroxymethyl)-3-(3-methylbutanoyloxy)-4,5-disulooxyoxan-2-yl]oxy-9-methyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5,5-dicarboxylic acid |