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CHEBI:68039 - 12-O-acetyl-16-O-methylhyrtiolide

ChEBI IDCHEBI:68039
ChEBI Name12-O-acetyl-16-O-methylhyrtiolide
Stars
ASCII Name12-O-acetyl-16-O-methylhyrtiolide
DefinitionA scalarane sesterterpenoid isolated from the sponge, Hyattella species.
Last Modified8 October 2013
DownloadsMolfile
FormulaC28H42O6
Net Charge0
Average Mass474.638
Monoisotopic Mass474.29814
SMILES[H][C@]12C[C@@H](OC(C)=O)[C@]3(C)C4=C(C(=O)O[C@H]4O)[C@H](OC)C[C@@]3([H])[C@]1(C)CC[C@@]1([H])C(C)(C)CCC[C@]21C
InChIInChI=1S/C28H42O6/c1-15(29)33-20-14-18-26(4)11-8-10-25(2,3)17(26)9-12-27(18,5)19-13-16(32-7)21-22(28(19,20)6)24(31)34-23(21)30/h16-20,24,31H,8-14H2,1-7H3/t16-,17+,18-,19+,20-,24-,26+,27-,28-/m1/s1
InChIKeyAAGQILLTUBPRPF-VCZKCASYSA-N
Species of MetaboliteComponentSourceComments
Hyattella (ncbitaxon:436463) - PubMed (21341710) Frozen, lyophilized, macerated specimens were repeatedly extracted with CH2Cl2 and MeOH
Roles Classification
Biological Role:
metabolite  Any intermediate or product resulting from metabolism. The term 'metabolite' subsumes the classes commonly known as primary and secondary metabolites.
ChEBI Ontology
Outgoing Relation(s)
12-O-acetyl-16-O-methylhyrtiolide (CHEBI:68039) has role metabolite (CHEBI:25212)
12-O-acetyl-16-O-methylhyrtiolide (CHEBI:68039) is a acetate ester (CHEBI:47622)
12-O-acetyl-16-O-methylhyrtiolide (CHEBI:68039) is a organic heteropentacyclic compound (CHEBI:38164)
12-O-acetyl-16-O-methylhyrtiolide (CHEBI:68039) is a scalarane sesterterpenoid (CHEBI:59370)
12-O-acetyl-16-O-methylhyrtiolide (CHEBI:68039) is a γ-lactone (CHEBI:37581)
IUPAC Name 
(1R,4R,5aS,5bR,7aS,11aS,11bR,13R,13aS)-1-hydroxy-4-methoxy-5b,8,8,11a,13a-pentamethyl-3-oxo-1,3,4,5,5a,5b,6,7,7a,8,9,10,11,11a,11b,12,13,13a-octadecahydrochryseno[1,2-c]furan-13-yl acetate
Registry NumbersSources
Reaxys:9675367Reaxys
Citations