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CHEBI:68043 - 23-acetoxy-12-O-deacetyl-12-epi-deoxoscalarin

ChEBI IDCHEBI:68043
ChEBI Name23-acetoxy-12-O-deacetyl-12-epi-deoxoscalarin
Stars
ASCII Name23-acetoxy-12-O-deacetyl-12-epi-deoxoscalarin
DefinitionA scalarane sesterterpenoid that is 23-acetoxy-12-epi-deoxoscalarin in which the acetoxy group at position 12 is replaced by a hydroxy group. It has been isolated from the sponge, Hyattella species.
Last Modified17 March 2014
DownloadsMolfile
FormulaC27H42O5
Net Charge0
Average Mass446.628
Monoisotopic Mass446.30322
SMILES[H][C@]12C[C@@H](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@]21COC(C)=O
InChIInChI=1S/C27H42O5/c1-16(28)32-15-27-11-6-10-24(2,3)18(27)9-12-25(4)19-8-7-17-14-31-23(30)22(17)26(19,5)21(29)13-20(25)27/h7,18-23,29-30H,6,8-15H2,1-5H3/t18-,19-,20-,21+,22+,23+,25-,26+,27+/m0/s1
InChIKeyYMYZEYRNPFVYQM-UPFWHWMBSA-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)
23-acetoxy-12-O-deacetyl-12-epi-deoxoscalarin (CHEBI:68043) has functional parent 23-acetoxy-12-epi-deoxoscalarin (CHEBI:68042)
23-acetoxy-12-O-deacetyl-12-epi-deoxoscalarin (CHEBI:68043) has role animal metabolite (CHEBI:75767)
23-acetoxy-12-O-deacetyl-12-epi-deoxoscalarin (CHEBI:68043) is a acetate ester (CHEBI:47622)
23-acetoxy-12-O-deacetyl-12-epi-deoxoscalarin (CHEBI:68043) is a organic heteropentacyclic compound (CHEBI:38164)
23-acetoxy-12-O-deacetyl-12-epi-deoxoscalarin (CHEBI:68043) is a scalarane sesterterpenoid (CHEBI:59370)
IUPAC Name 
rel-[(1R,5aS,5bR,7aS,11aR,11bS,13R,13aS,13bS)-1,13-dihydroxy-5b,8,8,13a-tetramethyl-1,5,5a,5b,6,7,7a,8,9,10,11,11b,12,13,13a,13b-hexadecahydrochryseno[1,2-c]furan-11a(3H)-yl]methyl acetate
Registry NumbersSources
Reaxys:21448569Reaxys
Citations