CHEBI:220168 - Scopararane I

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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 Scopararane I
ChEBI ID CHEBI:220168
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C26H36O7
Net Charge 0
Average Mass 460.567
Monoisotopic Mass 460.24610
InChI InChI=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
InChIKey YVANLSBUDIGWKW-JUZVTWBDSA-N
SMILES O=C1C2=C([C@@]34C(C[C@H]([C@](C3[C@H]1O)(COC(=O)C(C)C)C)OC(=O)C)C4)CC[C@@]([C@@H]2O)(C=C)C
Metabolite of Species Details
Eutypellaspecies FS46 (NCBI:txid1842088) See: PubMed
ChEBI Ontology
Outgoing 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
Manual Xref Database
78439547 ChemSpider
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