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CHEBI:228894 - Ouabain octahydrate
| Formula | C29H44O12.8H2O |
| Net Charge | 0 |
| Average Mass | 728.779 |
| Monoisotopic Mass | 728.36779 |
| SMILES | O.O.O.O.O.O.O.O.[H][C@@]12CC[C@]3(O)C[C@@H](O[C@@H]4O[C@@H](C)[C@H](O)[C@@H](O)[C@H]4O)C[C@@H](O)[C@]3(CO)[C@@]1([H])[C@H](O)C[C@]1(C)[C@@H](C3=CC(=O)OC3)CC[C@]21O |
| InChI | InChI=1S/C29H44O12.8H2O/c1-13-22(34)23(35)24(36)25(40-13)41-15-8-19(32)28(12-30)21-17(3-5-27(28,37)9-15)29(38)6-4-16(14-7-20(33)39-11-14)26(29,2)10-18(21)31;;;;;;;;/h7,13,15-19,21-25,30-32,34-38H,3-6,8-12H2,1-2H3;8*1H2/t13-,15-,16+,17+,18+,19+,21+,22-,23+,24+,25-,26+,27-,28+,29-;;;;;;;;/m0......../s1 |
| InChIKey | TYBARJRCFHUHSN-DMJRSANLSA-N |
| Species of Metabolite | Component | Source | Comments |
|---|---|---|---|
| Zea mays (ncbitaxon:4577) | exometabolome | MetaboLights (MTBLS8903) |
| Roles Classification |
|---|
| Application: | cardioprotective agent Any protective agent that is able to prevent damage to the heart. |
| ChEBI Ontology |
|---|
| Outgoing Relation(s) |
| Ouabain octahydrate (CHEBI:228894) is a cardenolide glycoside (CHEBI:38092) |
| IUPAC Name |
|---|
| 3-[(1R,3S,5S,8R,9S,10R,11R,13R,14S,17R)-1,5,11,14-tetrahydroxy-10-(hydroxymethyl)-13-methyl-3-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2H-uran-5-one;octahydrate |