EMBL-EBI | Chemical Biology | ChEBI
Example searches: iron*, InChI=1S/CH4O/c1-2/h2H,1H3, caffeine | Advanced Search
CHEBI:182148 - Ingenol O-Decatrienoyl, O-Ac or isomer putative
| Formula | C32H42O7 |
| Net Charge | 0 |
| Average Mass | 538.681 |
| Monoisotopic Mass | 538.29305 |
| SMILES | CCC/C=C\C=C\C=C\C(=O)OC1C(COC(C)=O)=CC2C(=O)C3(C=C(C)C(O)C13O)C(C)CC1C2C1(C)C |
| InChI | InChI=1S/C32H42O7/c1-7-8-9-10-11-12-13-14-25(34)39-29-22(18-38-21(4)33)16-23-26-24(30(26,5)6)15-20(3)31(28(23)36)17-19(2)27(35)32(29,31)37/h9-14,16-17,20,23-24,26-27,29,35,37H,7-8,15,18H2,1-6H3/b10-9-,12-11+,14-13+ |
| InChIKey | FXTIJAICHVLKMU-BZNNQRQSSA-N |
| ChEBI Ontology |
|---|
| Outgoing Relation(s) |
| Ingenol O-Decatrienoyl, O-Ac or isomer putative (CHEBI:182148) is a diterpenoid (CHEBI:23849) |
| IUPAC Name |
|---|
| [7-(acetyloxymethyl)-4,5-dihydroxy-3,11,11,14-tetramethyl-15-oxo-6-tetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dienyl] (2E,4E,6Z)-deca-2,4,6-trienoate |