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CHEBI:226676 - 5'-epimacrophorin B

ChEBI IDCHEBI:226676
ChEBI Name5'-epimacrophorin B
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC22H30O5
Net Charge0
Average Mass374.477
Monoisotopic Mass374.20932
SMILESC=C1CC[C@H]2C(C)(C)C(=O)CC[C@]2(C)[C@H]1C[C@]12O[C@H]1[C@H](O)C(CO)=CC2=O
InChIInChI=1S/C22H30O5/c1-12-5-6-15-20(2,3)16(24)7-8-21(15,4)14(12)10-22-17(25)9-13(11-23)18(26)19(22)27-22/h9,14-15,18-19,23,26H,1,5-8,10-11H2,2-4H3/t14-,15-,18+,19-,21+,22+/m0/s1
InChIKeyZJZYSAJQOPJREK-OUIOBULKSA-N
Species of MetaboliteComponentSourceComments
Trichodermaspecies 1212-03 (ncbitaxon:1421414) - DOI (10.1016/j.tet.2019.04.018)
ChEBI Ontology
Outgoing Relation(s)
5'-epimacrophorin B (CHEBI:226676) is a cyclohexenones (CHEBI:48953)
IUPAC Name 
(1S,5R,6S)-1-[[(1S,4aR,8aR)-5,5,8a-trimethyl-2-methylidene-6-oxo-1,3,4,4a,7,8-hexahydronaphthalen-1-yl]methyl]-5-hydroxy-4-(hydroxymethyl)-7-oxabicyclo[4.1.0]hept-3-en-2-one