CHEBI:228675 - Ingenol-3-angelate

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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-angelate
ChEBI ID CHEBI:228675
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/b12-7-/t14-,16+,17-,18+,19-,21+,24?,25+/m1/s1
InChIKey VDJHFHXMUKFKET-AFYQKYGQSA-N
SMILES O[C@@]12[C@]3([C@@H](C[C@@]4([C@@](C4(C)C)([C@@](C3=O)(C=C([C@H]1O)CO)[H])[H])[H])C)C=C([C@@H]2OC(=O)/C(/C)=C\C)C
Metabolite of Species Details
Homo sapiens (NCBI:txid9606) Found in urine (BTO:0001419). See: MetaboLights Study
ChEBI Ontology
Outgoing 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
Manual Xrefs Databases
21171549 ChemSpider
4226 DrugCentral
D09393 KEGG DRUG
LMFA07010911 LIPID MAPS
LSM-45681 LINCS
WUD PDBeChem
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