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CHEBI:220168 - Scopararane I

ChEBI IDCHEBI:220168
ChEBI NameScopararane I
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC26H36O7
Net Charge0
Average Mass460.567
Monoisotopic Mass460.24610
SMILESC=C[C@@]1(C)CCC2=C(C(=O)[C@H](O)C3[C@@]24CC4C[C@@H](OC(C)=O)[C@@]3(C)COC(=O)C(C)C)[C@H]1O
InChIInChI=1S/C26H36O7/c1-7-24(5)9-8-16-18(22(24)30)19(28)20(29)21-25(6,12-32-23(31)13(2)3)17(33-14(4)27)10-15-11-26(15,16)21/h7,13,15,17,20-22,29-30H,1,8-12H2,2-6H3/t15?,17-,20+,21?,22-,24+,25-,26-/m1/s1
InChIKeyYVANLSBUDIGWKW-JUZVTWBDSA-N
Species of MetaboliteComponentSourceComments
Eutypellaspecies FS46 (ncbitaxon:1842088) - PubMed (27050657)
ChEBI Ontology
Outgoing Relation(s)
Scopararane I (CHEBI:220168) is a cyclohexenones (CHEBI:48953)
IUPAC Name 
[(1S,5R,6S,9R,11R,12R)-12-acetyloxy-5-ethenyl-6,9-dihydroxy-5,11-dimethyl-8-oxo-11-tetracyclo[8.5.0.01,14.02,7]pentadec-2(7)-enyl]methyl 2-methylpropanoate
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78439547ChemSpider