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CHEBI:201443 - Ingenol-3-mebutate

ChEBI IDCHEBI:201443
ChEBI NameIngenol-3-mebutate
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SubmitterMetaboLights
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FormulaC25H34O6
Net Charge0
Average Mass430.541
Monoisotopic Mass430.23554
SMILESCC=C(C)C(=O)OC1C(C)=CC23C(=O)C(C=C(CO)C(O)C12O)C1C(CC3C)C1(C)C
InChIInChI=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
InChIKeyVDJHFHXMUKFKET-UHFFFAOYSA-N
ChEBI Ontology
Outgoing Relation(s)
Ingenol-3-mebutate (CHEBI:201443) is a diterpenoid (CHEBI:23849)
IUPAC Name 
[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] 2-methylbut-2-enoate
Manual XrefsDatabases
34232848ChemSpider
HMDB0253485HMDB