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CHEBI:228675 - Ingenol-3-angelate
| Formula | C25H34O6 |
| Net Charge | 0 |
| Average Mass | 430.541 |
| Monoisotopic Mass | 430.23554 |
| SMILES | [H][C@@]12C(C)(C)[C@]1([H])C[C@@H](C)[C@]13C=C(C)[C@H](OC(=O)/C(C)=C\C)[C@@]1(O)[C@H](O)C(CO)=C[C@]2([H])C3=O |
| InChI | InChI=1S/C25H34O6/c1-7-12(2)22(29)31-21-13(3)10-24-14(4)8-17-18(23(17,5)6)16(20(24)28)9-15(11-26)19(27)25(21,24)30/h7,9-10,14,16-19,21,26-27,30H,8,11H2,1-6H3/b12-7-/t14-,16+,17-,18+,19-,21+,24?,25+/m1/s1 |
| InChIKey | VDJHFHXMUKFKET-AFYQKYGQSA-N |
| Species of Metabolite | Component | Source | Comments |
|---|---|---|---|
| Homo sapiens (ncbitaxon:9606) | urine (BTO:0001419) | MetaboLights (MTBLS8662) |
| ChEBI Ontology |
|---|
| Outgoing Relation(s) |
| Ingenol-3-angelate (CHEBI:228675) is a diterpenoid (CHEBI:23849) |
| IUPAC Name |
|---|
| [(1S,4S,5S,6R,9S,10R,12R,14R)-5,6-dihydroxy-7-(hydroxymethyl)-3,11,11,14-tetramethyl-15-oxo-4-tetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dienyl] (Z)-2-methylbut-2-enoate |