CHEBI:68040 - 12-O-deacetyl-19-O-methyl-12-epi-deoxoscalarin

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ChEBI Name 12-O-deacetyl-19-O-methyl-12-epi-deoxoscalarin
ChEBI ID CHEBI:68040
ChEBI ASCII Name 12-O-deacetyl-19-O-methyl-12-epi-deoxoscalarin
Definition A scalarane sesterterpenoid that is 12-epi-deoxoscalarin in which the acetoxy group at position 12 is replaced by a hydroxy group while 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 C26H42O3
Net Charge 0
Average Mass 402.60990
Monoisotopic Mass 402.31340
InChI InChI=1S/C26H42O3/c1-23(2)11-7-12-24(3)17(23)10-13-25(4)18-9-8-16-15-29-22(28-6)21(16)26(18,5)20(27)14-19(24)25/h8,17-22,27H,7,9-15H2,1-6H3/t17-,18-,19+,20+,21+,22+,24-,25-,26+/m0/s1
InChIKey BIJAKZXAJWXIHK-GLJICWRDSA-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](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-O-deacetyl-19-O-methyl-12-epi-deoxoscalarin (CHEBI:68040) has functional parent 12-epi-scalarin (CHEBI:519990)
12-O-deacetyl-19-O-methyl-12-epi-deoxoscalarin (CHEBI:68040) has role animal metabolite (CHEBI:75767)
12-O-deacetyl-19-O-methyl-12-epi-deoxoscalarin (CHEBI:68040) is a organic heteropentacyclic compound (CHEBI:38164)
12-O-deacetyl-19-O-methyl-12-epi-deoxoscalarin (CHEBI:68040) is a scalarane sesterterpenoid (CHEBI:59370)
IUPAC Name
(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-ol
Registry Number Type Source
10609265 Reaxys Registry Number Reaxys
Citation Waiting for Citations Type Source
21341710 PubMed citation Europe PMC
Last Modified
17 March 2014