CHEBI:207472 - Preubetailide A

Main ChEBI Ontology Automatic Xrefs Reactions Pathways Models
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 A
ChEBI ID CHEBI:207472
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/h7-11,17-19,22,24,26H,12-13H2,1-6H3,(H,27,28)/b8-7+,14-9+,15-10+/t17-,18+,19+,22+,24+/m1/s1
InChIKey LMSUWCOEKCRCEB-XYOUVAGFSA-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)C[C@@H](O)C)C[C@H]1C)C
Metabolite of Species Details
Preussia similis (NCBI:txid269685) See: PubMed
ChEBI Ontology
Outgoing Preubetailide A (CHEBI:207472) is a monoterpenoid (CHEBI:25409)
IUPAC Name
(2E,4E,6E)-7-[(1R,6R,8S,8aS)-2-[(2S)-2-hydroxypropyl]-3,6,8-trimethyl-7-oxo-5,6,8,8a-tetrahydro-1H-naphthalen-1-yl]-4,6-dimethylhepta-2,4,6-trienoic acid
Manual Xref Database
78438949 ChemSpider
View more database links