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CHEBI:68041 - 12-epi-deoxoscalarin

ChEBI IDCHEBI:68041
ChEBI Name12-epi-deoxoscalarin
Stars
ASCII Name12-epi-deoxoscalarin
DefinitionA scalarane sesterterpenoid that is the deoxo derivative of 12-epi-scalarin. It has been isolated from the sponge,Hyattella species.
Last Modified17 March 2014
DownloadsMolfile
FormulaC27H42O4
Net Charge0
Average Mass430.629
Monoisotopic Mass430.30831
SMILES[H][C@]12C[C@@H](OC(C)=O)[C@@]3(C)[C@@]([H])(CC=C4CO[C@@H](O)[C@@]43[H])[C@]1(C)CC[C@@]1([H])C(C)(C)CCC[C@]21C
InChIInChI=1S/C27H42O4/c1-16(28)31-21-14-20-25(4)12-7-11-24(2,3)18(25)10-13-26(20,5)19-9-8-17-15-30-23(29)22(17)27(19,21)6/h8,18-23,29H,7,9-15H2,1-6H3/t18-,19-,20+,21+,22+,23+,25-,26-,27+/m0/s1
InChIKeyIDZDIJBVDDHIIM-MWZFGUNWSA-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-deoxoscalarin (CHEBI:68041) has functional parent 12-epi-scalarin (CHEBI:519990)
12-epi-deoxoscalarin (CHEBI:68041) has role animal metabolite (CHEBI:75767)
12-epi-deoxoscalarin (CHEBI:68041) is a acetate ester (CHEBI:47622)
12-epi-deoxoscalarin (CHEBI:68041) is a organic heteropentacyclic compound (CHEBI:38164)
12-epi-deoxoscalarin (CHEBI:68041) is a scalarane sesterterpenoid (CHEBI:59370)
Incoming Relation(s)
12-epi-19-O-methyldeoxoscalarin (CHEBI:68044) has functional parent 12-epi-deoxoscalarin (CHEBI:68041)
23-acetoxy-12-epi-deoxoscalarin (CHEBI:68042) has functional parent 12-epi-deoxoscalarin (CHEBI:68041)
IUPAC Name 
(1R,5aS,5bR,7aS,11aS,11bR,13R,13aS,13bS)-1-hydroxy-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:3040299Reaxys
Citations