CHEBI:68044 - 12-epi-19-O-methyldeoxoscalarin

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ChEBI Name 12-epi-19-O-methyldeoxoscalarin
ChEBI ID CHEBI:68044
ChEBI ASCII Name 12-epi-19-O-methyldeoxoscalarin
Definition A scalarane sesterterpenoid that is 12-epi-deoxoscalarin in which the hydroxy group at position 19 is replaced by a methoxy group. It has been isolated from the sponge,Hyattella species.
Stars This entity has been manually annotated by the ChEBI Team.
Supplier Information
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Formula C28H44O4
Net Charge 0
Average Mass 444.64660
Monoisotopic Mass 444.32396
InChI InChI=1S/C28H44O4/c1-17(29)32-22-15-21-26(4)13-8-12-25(2,3)19(26)11-14-27(21,5)20-10-9-18-16-31-24(30-7)23(18)28(20,22)6/h9,19-24H,8,10-16H2,1-7H3/t19-,20-,21+,22+,23+,24+,26-,27-,28+/m0/s1
InChIKey MGLNUFHGBIDJLB-NWLMTDSXSA-N
SMILES CO[C@@H]1OCC2=CC[C@H]3[C@]4(C)CC[C@H]5C(C)(C)CCC[C@]5(C)[C@H]4C[C@@H](OC(C)=O)[C@]3(C)[C@@H]12
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): animal metabolite
Any eukaryotic metabolite produced during a metabolic reaction in animals that include diverse creatures from sponges, insects to mammals.
View more via ChEBI Ontology
ChEBI Ontology
Outgoing 12-epi-19-O-methyldeoxoscalarin (CHEBI:68044) has functional parent 12-epi-deoxoscalarin (CHEBI:68041)
12-epi-19-O-methyldeoxoscalarin (CHEBI:68044) has role animal metabolite (CHEBI:75767)
12-epi-19-O-methyldeoxoscalarin (CHEBI:68044) is a acetate ester (CHEBI:47622)
12-epi-19-O-methyldeoxoscalarin (CHEBI:68044) is a organic heteropentacyclic compound (CHEBI:38164)
12-epi-19-O-methyldeoxoscalarin (CHEBI:68044) is a scalarane sesterterpenoid (CHEBI:59370)
IUPAC Name
rel-(1R,5aS,5bR,7aS,11aS,11bR,13R,13aS,13bS)-1-methoxy-5b,8,8,11a,13a-pentamethyl-1,3,5,5a,5b,6,7,7a,8,9,10,11,11a,11b,12,13,13a,13b-octadecahydrochryseno[1,2-c]furan-13-yl acetate
Registry Number Type Source
10613854 Reaxys Registry Number Reaxys
Citation Waiting for Citations Type Source
21341710 PubMed citation Europe PMC
Last Modified
17 March 2014