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CHEBI:230568 - 6alpha-hydroxycinobufagin
| Formula | C26H34O7 |
| Net Charge | 0 |
| Average Mass | 458.551 |
| Monoisotopic Mass | 458.23045 |
| SMILES | CC(=O)O[C@H]1[C@H]2O[C@]23[C@@H]2C[C@H](O)[C@@H]4C[C@@H](O)CC[C@]4(C)[C@H]2CC[C@]3(C)[C@H]1c1ccc(=O)oc1 |
| InChI | InChI=1S/C26H34O7/c1-13(27)32-22-21(14-4-5-20(30)31-12-14)25(3)9-7-16-17(26(25)23(22)33-26)11-19(29)18-10-15(28)6-8-24(16,18)2/h4-5,12,15-19,21-23,28-29H,6-11H2,1-3H3/t15-,16-,17+,18-,19-,21-,22+,23+,24+,25+,26+/m0/s1 |
| InChIKey | KWAUEUQHUYWWTO-CBFFWNJESA-N |
| Species of Metabolite | Component | Source | Comments |
|---|---|---|---|
| Homo sapiens (ncbitaxon:9606) | feces (BTO:0000440) | MetaboLights (MTBLS9087) |
| ChEBI Ontology |
|---|
| Outgoing Relation(s) |
| 6alpha-hydroxycinobufagin (CHEBI:230568) is a organic molecular entity (CHEBI:50860) |
| IUPAC Name |
|---|
| [(1R,2S,4R,5R,6R,7R,10S,11R,14S,16R,17S)-14,17-dihydroxy-7,11-dimethyl-6-(6-oxopyran-3-yl)-3-oxapentacyclo[8.8.0.02,4.02,7.011,16]octadecan-5-yl] acetate |
| Manual Xrefs | Databases |
|---|---|
| 9114685 | ChemSpider |