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

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ChEBI Name 23-acetoxy-12-epi-deoxoscalarin
ChEBI ID CHEBI:68042
ChEBI ASCII Name 23-acetoxy-12-epi-deoxoscalarin
Definition A scalarane sesterterpenoid that is 12-epi-deoxoscalarin with an additional acetoxy group at position 23. It has been isolated from the sponge, Hyattella species.
Stars This entity has been manually annotated by the ChEBI Team.
Supplier Information
Download Molfile XML SDF
Formula C29H44O6
Net Charge 0
Average Mass 488.65610
Monoisotopic Mass 488.31379
InChI InChI=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
InChIKey KUKXABQOPRSQOW-IQVVWXMOSA-N
SMILES CC(=O)OC[C@]12CCCC(C)(C)[C@@H]1CC[C@@]1(C)[C@@H]3CC=C4CO[C@@H](O)[C@@H]4[C@@]3(C)[C@@H](C[C@H]21)OC(C)=O
Metabolite of Species Details
Hyattella (NCBI:txid436463) Frozen, lyophilized, macerated specimens were repeatedly extracted with CH2Cl2 and MeOH See: PubMed
Roles Classification
Biological Role(s): animal metabolite
Any eukaryotic metabolite produced during a metabolic reaction in animals that include diverse creatures from sponges, insects to mammals.
View more via ChEBI Ontology
ChEBI Ontology
Outgoing 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 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 Number Type Source
21448570 Reaxys Registry Number Reaxys
Citation Waiting for Citations Type Source
21341710 PubMed citation Europe PMC
Last Modified
17 March 2014