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

Main ChEBI Ontology Automatic Xrefs Reactions Pathways Models
ChEBI Name 23-acetoxy-12-O-deacetyl-12-epi-deoxoscalarin
ChEBI ID CHEBI:68043
ChEBI ASCII Name 23-acetoxy-12-O-deacetyl-12-epi-deoxoscalarin
Definition A 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.
Stars This entity has been manually annotated by the ChEBI Team.
Supplier Information
Download Molfile XML SDF
Formula C27H42O5
Net Charge 0
Average Mass 446.61940
Monoisotopic Mass 446.30322
InChI InChI=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
InChIKey YMYZEYRNPFVYQM-UPFWHWMBSA-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](O)C[C@H]21
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-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 Number Type Source
21448569 Reaxys Registry Number Reaxys
Citation Waiting for Citations Type Source
21341710 PubMed citation Europe PMC
Last Modified
17 March 2014