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CHEBI:68183 - 2alpha,3beta,5alpha,7beta,15beta-pentaacetoxy-9alpha-nicotinoyloxyjatropha-6(17),11-dien-14-one

ChEBI IDCHEBI:68183
ChEBI Name2alpha,3beta,5alpha,7beta,15beta-pentaacetoxy-9alpha-nicotinoyloxyjatropha-6(17),11-dien-14-one
Stars
DefinitionA natural product found in Euphorbia esula and Euphorbia peplus.
Last Modified22 September 2014
DownloadsMolfile
FormulaC36H45NO13
Net Charge0
Average Mass699.750
Monoisotopic Mass699.28909
SMILES[H][C@]12[C@@H](OC(C)=O)[C@](C)(OC(C)=O)C[C@]1(OC(C)=O)C(=O)[C@H](C)/C=C/C(C)(C)[C@H](OC(=O)c1cccnc1)C[C@@H](OC(C)=O)C(=C)[C@@H]2OC(C)=O
InChIInChI=1S/C36H45NO13/c1-19-13-14-34(8,9)28(48-33(44)26-12-11-15-37-17-26)16-27(45-21(3)38)20(2)30(46-22(4)39)29-32(47-23(5)40)35(10,49-24(6)41)18-36(29,31(19)43)50-25(7)42/h11-15,17,19,27-30,32H,2,16,18H2,1,3-10H3/b14-13+/t19-,27-,28-,29+,30+,32-,35-,36-/m1/s1
InChIKeyMBIDOILZBVMYQI-ALCXGGQDSA-N
Species of MetaboliteComponentSourceComments
Euphorbia peplus (ncbitaxon:38846) - PubMed (21612217)
Euphorbia esula (ncbitaxon:3993) whole plant (BTO:0001461) PubMed (21612217) MeOH extract of whole fresh plant
Roles Classification
Biological Role:
metabolite  Any intermediate or product resulting from metabolism. The term 'metabolite' subsumes the classes commonly known as primary and secondary metabolites.
ChEBI Ontology
Outgoing Relation(s)
2alpha,3beta,5alpha,7beta,15beta-pentaacetoxy-9alpha-nicotinoyloxyjatropha-6(17),11-dien-14-one (CHEBI:68183) has role metabolite (CHEBI:25212)
2alpha,3beta,5alpha,7beta,15beta-pentaacetoxy-9alpha-nicotinoyloxyjatropha-6(17),11-dien-14-one (CHEBI:68183) is a diterpenoid (CHEBI:23849)
Synonym  Source
(2R,3R,3aS,4R,6R,8R,10E,12R,13aR)-2,3,4,6,13a-Pentaacetoxy-2,9,9,12-tetramethyl-5-methylene-13-oxo-2,3,3a,4,5,6,7,8,9,12,13,13a-dodecahydro-1H-cyclopenta[12]annulen-8-yl nicotinateChEBI
Citations