CHEBI:206627 - Roubetaoellol B

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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 Roubetaoellol B
ChEBI ID CHEBI:206627
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C20H28O4
Net Charge 0
Average Mass 332.440
Monoisotopic Mass 332.19876
InChI InChI=1S/C20H28O4/c1-10(2)16-14-6-5-12-17-13(8-19(14,4)9-15(16)21)11(3)7-20(17,23)24-18(12)22/h5,10-11,13,15,17,21,23H,6-9H2,1-4H3/b12-5+/t11-,13-,15-,17-,19-,20+/m0/s1
InChIKey WEFXSEUQARFDAB-ZPNDDTDNSA-N
SMILES O=C1O[C@]2(O)C[C@H](C)[C@H]3[C@@H]2C1=CCC4=C([C@@H](O)C[C@]4(C)C3)C(C)C
Metabolite of Species Details
Roussoella (NCBI:txid63193) See: PubMed
ChEBI Ontology
Outgoing Roubetaoellol B (CHEBI:206627) is a γ-lactone (CHEBI:37581)
IUPAC Name
(1S,3S,5S,9E,13R,15S,16R)-5,13-dihydroxy-3,15-dimethyl-6-propan-2-yl-12-oxatetracyclo[8.5.1.03,7.013,16]hexadeca-6,9-dien-11-one
Manual Xref Database
78437319 ChemSpider
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