CHEBI:207487 - Preubetailide C

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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 C
ChEBI ID CHEBI:207487
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C25H32O4
Net Charge 0
Average Mass 396.527
Monoisotopic Mass 396.23006
InChI InChI=1S/C25H32O4/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/h7-11,17,19,22,24H,12-13H2,1-6H3,(H,27,28)/b8-7+,14-9+,15-10+/t17-,19+,22+,24+/m1/s1
InChIKey MSPOBTULOAJOIR-DMMUAFCBSA-N
SMILES O=C1[C@H]([C@H]2C(=CC(C)=C([C@@H]2/C=C(/C=C(/C=C/C(=O)O)\C)\C)CC(=O)C)C[C@H]1C)C
Metabolite of Species Details
Preussia similis (NCBI:txid269685) See: PubMed
ChEBI Ontology
Outgoing Preubetailide C (CHEBI:207487) is a monoterpenoid (CHEBI:25409)
IUPAC Name
(2E,4E,6E)-7-[(1R,6R,8S,8aS)-3,6,8-trimethyl-7-oxo-2-(2-oxopropyl)-5,6,8,8a-tetrahydro-1H-naphthalen-1-yl]-4,6-dimethylhepta-2,4,6-trienoic acid
Manual Xref Database
78438951 ChemSpider
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