CHEBI:199918 - Roubetaoellol A

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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 A
ChEBI ID CHEBI:199918
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C20H30O3
Net Charge 0
Average Mass 318.457
Monoisotopic Mass 318.21949
InChI InChI=1S/C20H30O3/c1-11(2)17-15-6-5-13-10-23-20(22)7-12(3)14(18(13)20)8-19(15,4)9-16(17)21/h5,11-12,14,16,18,21-22H,6-10H2,1-4H3/b13-5-/t12-,14-,16-,18-,19-,20+/m0/s1
InChIKey RKLYWUQMYTUNBI-LZBUXXAVSA-N
SMILES O1[C@@]2(O)[C@@H]3[C@@H](C[C@]4(C[C@H](O)C(=C4CC=C3C1)C(C)C)C)[C@H](C2)C
Metabolite of Species Details
Roussoella (NCBI:txid63193) See: PubMed
ChEBI Ontology
Outgoing Roubetaoellol A (CHEBI:199918) is a oxolanes (CHEBI:26912)
IUPAC Name
(1S,3S,5S,9E,13R,15S,16R)-3,15-dimethyl-6-propan-2-yl-12-oxatetracyclo[8.5.1.03,7.013,16]hexadeca-6,9-diene-5,13-diol
Manual Xref Database
29784794 ChemSpider
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