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

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ChEBI Name 12-O-acetyl-16-O-methylhyrtiolide
ChEBI ID CHEBI:68039
ChEBI ASCII Name 12-O-acetyl-16-O-methylhyrtiolide
Definition A scalarane sesterterpenoid isolated from the sponge, Hyattella species.
Stars This entity has been manually annotated by the ChEBI Team.
Supplier Information
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Formula C28H42O6
Net Charge 0
Average Mass 474.62950
Monoisotopic Mass 474.29814
InChI InChI=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
InChIKey AAGQILLTUBPRPF-VCZKCASYSA-N
SMILES CO[C@@H]1C[C@H]2[C@]3(C)CC[C@H]4C(C)(C)CCC[C@]4(C)[C@H]3C[C@@H](OC(C)=O)[C@]2(C)C2=C1C(=O)O[C@H]2O
Metabolite of Species Details
Hyattella (NCBI:txid436463) Frozen, lyophilized, macerated specimens were repeatedly extracted with CH2Cl2 and MeOH See: PubMed
Roles Classification
Biological Role(s): metabolite
Any intermediate or product resulting from metabolism. The term 'metabolite' subsumes the classes commonly known as primary and secondary metabolites.
View more via ChEBI Ontology
ChEBI Ontology
Outgoing 12-O-acetyl-16-O-methylhyrtiolide (CHEBI:68039) has role metabolite (CHEBI:25212)
12-O-acetyl-16-O-methylhyrtiolide (CHEBI:68039) is a γ-lactone (CHEBI:37581)
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)
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 Number Type Source
9675367 Reaxys Registry Number Reaxys
Citation Waiting for Citations Type Source
21341710 PubMed citation Europe PMC
Last Modified
08 October 2013