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

ChEBI IDCHEBI:68044
ChEBI Name12-epi-19-O-methyldeoxoscalarin
Stars
ASCII Name12-epi-19-O-methyldeoxoscalarin
DefinitionA 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.
Last Modified17 March 2014
DownloadsMolfile
FormulaC28H44O4
Net Charge0
Average Mass444.656
Monoisotopic Mass444.32396
SMILES[H][C@]12C[C@@H](OC(C)=O)[C@@]3(C)[C@@]([H])(CC=C4CO[C@@H](OC)[C@@]43[H])[C@]1(C)CC[C@@]1([H])C(C)(C)CCC[C@]21C
InChIInChI=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
InChIKeyMGLNUFHGBIDJLB-NWLMTDSXSA-N
Species of MetaboliteComponentSourceComments
Hyattella (ncbitaxon:436463) - PubMed (21341710) Frozen, lyophilized, macerated specimens were repeatedly extracted with CH2Cl2 and MeOH
Roles Classification
Biological Role:
animal metabolite  Any eukaryotic metabolite produced during a metabolic reaction in animals that include diverse creatures from sponges, insects to mammals.
ChEBI Ontology
Outgoing Relation(s)
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 NumbersSources
Reaxys:10613854Reaxys
Citations