Preubetailide B (CHEBI:207480)

EMBL-EBI | Chemical Biology | ChEBI

Example searches: iron*, InChI=1S/CH4O/c1-2/h2H,1H3, caffeine | Advanced Search

CHEBI:207480 - Preubetailide B

Take structure to advanced search

ChEBI ID	CHEBI:207480
ChEBI Name	Preubetailide B
Stars
Submitter	MetaboLights
Downloads	Molfile

Formula	C25H34O4
Net Charge	0
Average Mass	398.543
Monoisotopic Mass	398.24571
SMILES	CC(=O)CC1=C(C)C=C2C[C@@H](C)[C@@H](O)[C@@H](C)[C@@H]2[C@H]1/C=C(C)/C=C(C)/C=C/C(=O)O
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

Species of Metabolite	Component	Source	Comments
Preussia similis (ncbitaxon:269685)	-	PubMed (28398049)

ChEBI Ontology

Outgoing Relation(s)
	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 Xrefs	Databases
78438950	ChemSpider