EMBL-EBI | Chemical Biology | ChEBI

Example searches: iron*, InChI=1S/CH4O/c1-2/h2H,1H3, caffeine | Advanced Search

CHEBI:68042 - 23-acetoxy-12-epi-deoxoscalarin

ChEBI IDCHEBI:68042
ChEBI Name23-acetoxy-12-epi-deoxoscalarin
Stars
ASCII Name23-acetoxy-12-epi-deoxoscalarin
DefinitionA scalarane sesterterpenoid that is 12-epi-deoxoscalarin with an additional acetoxy group at position 23. It has been isolated from the sponge, Hyattella species.
Last Modified17 March 2014
DownloadsMolfile
FormulaC29H44O6
Net Charge0
Average Mass488.665
Monoisotopic Mass488.31379
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@]21COC(C)=O
InChIInChI=1S/C29H44O6/c1-17(30)34-16-29-12-7-11-26(3,4)20(29)10-13-27(5)21-9-8-19-15-33-25(32)24(19)28(21,6)23(14-22(27)29)35-18(2)31/h8,20-25,32H,7,9-16H2,1-6H3/t20-,21-,22-,23+,24+,25+,27-,28+,29+/m0/s1
InChIKeyKUKXABQOPRSQOW-IQVVWXMOSA-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-epi-deoxoscalarin (CHEBI:68042) has functional parent 12-epi-deoxoscalarin (CHEBI:68041)
23-acetoxy-12-epi-deoxoscalarin (CHEBI:68042) has role animal metabolite (CHEBI:75767)
23-acetoxy-12-epi-deoxoscalarin (CHEBI:68042) is a acetate ester (CHEBI:47622)
23-acetoxy-12-epi-deoxoscalarin (CHEBI:68042) is a organic heteropentacyclic compound (CHEBI:38164)
23-acetoxy-12-epi-deoxoscalarin (CHEBI:68042) is a scalarane sesterterpenoid (CHEBI:59370)
Incoming Relation(s)
23-acetoxy-12-O-deacetyl-12-epi-deoxoscalarin (CHEBI:68043) has functional parent 23-acetoxy-12-epi-deoxoscalarin (CHEBI:68042)
IUPAC Name 
rel[(1R,5aS,5bR,7aS,11aR,11bS,13R,13aS,13bS)-13-(acetyloxy)-1-hydroxy-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:21448570Reaxys
Citations