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

ChEBI IDCHEBI:68040
ChEBI Name12-O-deacetyl-19-O-methyl-12-epi-deoxoscalarin
Stars
ASCII Name12-O-deacetyl-19-O-methyl-12-epi-deoxoscalarin
DefinitionA 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.
Last Modified17 March 2014
DownloadsMolfile
FormulaC26H42O3
Net Charge0
Average Mass402.619
Monoisotopic Mass402.31340
SMILES[H][C@]12C[C@@H](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/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
InChIKeyBIJAKZXAJWXIHK-GLJICWRDSA-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-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 NumbersSources
Reaxys:10609265Reaxys
Citations