CHEBI:201443 - Ingenol-3-mebutate

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This entity has been annotated by a third party. If you would like more information added to this entry, please contact ChEBI via email or GitHub.
ChEBI Name Ingenol-3-mebutate
ChEBI ID CHEBI:201443
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C25H34O6
Net Charge 0
Average Mass 430.541
Monoisotopic Mass 430.23554
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
InChIKey VDJHFHXMUKFKET-UHFFFAOYSA-N
SMILES O=C1C23C=C(C)C(C2(O)C(O)C(=CC1C4C(C)(C)C4CC3C)CO)OC(=O)C(=CC)C
ChEBI Ontology
Outgoing 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 Xrefs Databases
34232848 ChemSpider
HMDB0253485 HMDB
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