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CHEBI:197718 - Sabetaafrin C

Default Structure
ChEBI IDCHEBI:197718
ChEBI NameSabetaafrin C
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC27H30O7
Net Charge0
Average Mass466.530
Monoisotopic Mass466.19915
SMILESCCC(C)/C=C(C)/C=C/C(=O)/C=C(\O)C1=C2C3=COC(CC(C)O)=CC3=CC(=O)[C@]2(C)OC1=O
InChIInChI=1S/C27H30O7/c1-6-15(2)9-16(3)7-8-19(29)13-22(30)24-25-21-14-33-20(10-17(4)28)11-18(21)12-23(31)27(25,5)34-26(24)32/h7-9,11-15,17,28,30H,6,10H2,1-5H3/b8-7+,16-9+,22-13-/t15?,17?,27-/m0/s1
InChIKeyFWTGCDREDHTRMA-VWYKBYNNSA-N
Species of MetaboliteComponentSourceComments
Creosphaeria sassafras (ncbitaxon:110550) - DOI (10.1016/j.tet.2004.12.031)
ChEBI Ontology
Outgoing Relation(s)
Sabetaafrin C (CHEBI:197718) is a cyclohexenones (CHEBI:48953)
IUPAC Name 
(6aR)-9-[(1Z,4E,6E)-1-hydroxy-6,8-dimethyl-3-oxodeca-1,4,6-trienyl]-3-(2-hydroxypropyl)-6a-methyluro[2,3-h]isochromene-6,8-dione
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9606125ChemSpider