CHEBI:69590 - 11alpha,12alpha-epoxy-3beta,23-dihydroxy-30-nor-olean-20(29)-en-28,13beta-olide

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ChEBI Name 11alpha,12alpha-epoxy-3beta,23-dihydroxy-30-nor-olean-20(29)-en-28,13beta-olide
ChEBI ID CHEBI:69590
Definition A natural product found in Paeonia rockii subspeciesrockii.
Stars This entity has been manually annotated by a third party.
Supplier Information ChemicalBook:CB3202179, eMolecules:36772339, ZINC000004104829
Download Molfile XML SDF
Formula C29H42O5
Net Charge 0
Average Mass 470.64080
Monoisotopic Mass 470.30322
InChI InChI=1S/C29H42O5/c1-16-6-11-28-13-12-27(5)26(4)10-7-17-24(2,9-8-19(31)25(17,3)15-30)21(26)20-22(33-20)29(27,18(28)14-16)34-23(28)32/h17-22,30-31H,1,6-15H2,2-5H3/t17-,18-,19+,20+,21-,22+,24+,25+,26-,27+,28+,29-/m1/s1
InChIKey WYALGIWVJKDMAS-FJHCYMANSA-N
SMILES [H][C@@]12O[C@]1([H])[C@]13OC(=O)[C@@]4(CCC(=C)C[C@@]14[H])CC[C@@]3(C)[C@]1(C)CC[C@@]3([H])[C@](C)(CO)[C@@H](O)CC[C@]3(C)[C@@]21[H]
Metabolite of Species Details
Paeonia rockii subsp. rockii (NCBI:txid459179) Found in root (BTO:0001188). Isolated from chloroform soluble extract of air-dried and powdered roots See: PubMed
Roles Classification
Biological Role(s): metabolite
Any intermediate or product resulting from metabolism. The term 'metabolite' subsumes the classes commonly known as primary and secondary metabolites.
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ChEBI Ontology
Outgoing 11alpha,12alpha-epoxy-3beta,23-dihydroxy-30-nor-olean-20(29)-en-28,13beta-olide (CHEBI:69590) has role metabolite (CHEBI:25212)
11alpha,12alpha-epoxy-3beta,23-dihydroxy-30-nor-olean-20(29)-en-28,13beta-olide (CHEBI:69590) is a γ-lactone (CHEBI:37581)
Citation Type Source
21954959 PubMed citation Europe PMC
Last Modified
22 September 2014
General Comment
2014-10-17 Suggested Classification: ISA:oxacycle(CHEBI:38104); ISA:oxolanes(CHEBI:26912); ISA:secondary alcohol(CHEBI:35681); ISA:carboxylic ester(CHEBI:33308); ISA:organic hydroxy compound(CHEBI:33822); ISA:monocarboxylic acid(CHEBI:25384); ISA:ether(CHEBI:25698); ISA:epoxide(CHEBI:32955); ISA:primary alcohol(CHEBI:15734); ISA:carbonyl compound(CHEBI:36586);