CHEBI:68038 - 12-O-deacetyl-12-epi-19-deoxy-21-hydroxyscalarin

Main ChEBI Ontology Automatic Xrefs Reactions Pathways Models
ChEBI Name 12-O-deacetyl-12-epi-19-deoxy-21-hydroxyscalarin
ChEBI ID CHEBI:68038
ChEBI ASCII Name 12-O-deacetyl-12-epi-19-deoxy-21-hydroxyscalarin
Definition A scalarane sesterterpenoid that is 12-O-deacetyl-12-epi-19-deoxy-scalarin substituted by an additional hydroxy group at position 21. 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 C25H38O4
Net Charge 0
Average Mass 402.56680
Monoisotopic Mass 402.27701
InChI InChI=1S/C25H38O4/c1-22(14-26)9-5-10-23(2)17(22)8-11-24(3)18-7-6-15-16(13-29-21(15)28)25(18,4)20(27)12-19(23)24/h6,16-20,26-27H,5,7-14H2,1-4H3/t16-,17-,18-,19+,20+,22-,23-,24-,25+/m0/s1
InChIKey LXWMXTKOJPFGPW-NFXGRNOLSA-N
SMILES C[C@@]1(CO)CCC[C@@]2(C)[C@H]1CC[C@]1(C)[C@@H]2C[C@@H](O)[C@]2(C)[C@H]3COC(=O)C3=CC[C@@H]12
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 12-O-deacetyl-12-epi-19-deoxy-21-hydroxyscalarin (CHEBI:68038) has functional parent 12-epi-scalarin (CHEBI:519990)
12-O-deacetyl-12-epi-19-deoxy-21-hydroxyscalarin (CHEBI:68038) has role animal metabolite (CHEBI:75767)
12-O-deacetyl-12-epi-19-deoxy-21-hydroxyscalarin (CHEBI:68038) is a γ-lactone (CHEBI:37581)
12-O-deacetyl-12-epi-19-deoxy-21-hydroxyscalarin (CHEBI:68038) is a organic heteropentacyclic compound (CHEBI:38164)
12-O-deacetyl-12-epi-19-deoxy-21-hydroxyscalarin (CHEBI:68038) is a scalarane sesterterpenoid (CHEBI:59370)
IUPAC Name
(5aS,5bR,7aR,8R,11aR,11bR,13R,13aS,13bR)-13-hydroxy-8-(hydroxymethyl)-5b,8,11a,13a-tetramethyl-5,5a,5b,6,7,7a,8,9,10,11,11a,11b,12,13,13a,13b-hexadecahydrochryseno[1,2-c]furan-3(1H)-one
Registry Number Type Source
15815956 Reaxys Registry Number Reaxys
Citation Waiting for Citations Type Source
21341710 PubMed citation Europe PMC
Last Modified
17 March 2014