CHEBI:207480 - Preubetailide 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 Preubetailide B
ChEBI ID CHEBI:207480
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C25H34O4
Net Charge 0
Average Mass 398.543
Monoisotopic Mass 398.24571
InChI InChI=1S/C25H34O4/c1-14(7-8-23(27)28)9-15(2)10-22-21(13-18(5)26)16(3)11-20-12-17(4)25(29)19(6)24(20)22/h7-11,17,19,22,24-25,29H,12-13H2,1-6H3,(H,27,28)/b8-7+,14-9+,15-10+/t17-,19+,22+,24+,25-/m1/s1
InChIKey WPOOLKYXEKIQSJ-FKYFWVDISA-N
SMILES O=C(O)/C=C/C(=C/C(=C/[C@H]1C(=C(C=C2[C@@H]1[C@@H]([C@H](O)[C@@H](C2)C)C)C)CC(=O)C)/C)/C
Metabolite of Species Details
Preussia similis (NCBI:txid269685) See: PubMed
ChEBI Ontology
Outgoing Preubetailide B (CHEBI:207480) is a monoterpenoid (CHEBI:25409)
IUPAC Name
(2E,4E,6E)-7-[(1R,6R,7R,8S,8aS)-7-hydroxy-3,6,8-trimethyl-2-(2-oxopropyl)-1,5,6,7,8,8a-hexahydronaphthalen-1-yl]-4,6-dimethylhepta-2,4,6-trienoic acid
Manual Xref Database
78438950 ChemSpider
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