EMBL-EBI | Chemical Biology | ChEBI

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

CHEBI:69361 - Tritoniopsin C, rel-

ChEBI IDCHEBI:69361
ChEBI NameTritoniopsin C, rel-
Stars
DefinitionA natural product found in Tritoniopsis elegans and Cladiella krempfi.
Last Modified26 August 2015
DownloadsMolfile
FormulaC24H38O6
Net Charge0
Average Mass422.562
Monoisotopic Mass422.26684
SMILES[H][C@]12O[C@]([H])(CC(=C)[C@@H](O)CC[C@@]1(C)OC(=O)CCC)[C@@]1([H])[C@@](C)(O)[C@@]3([H])C[C@]([H])([C@@H](C)CO3)[C@@]21[H]
InChIInChI=1S/C24H38O6/c1-6-7-19(26)30-23(4)9-8-16(25)13(2)10-17-21-20(22(23)29-17)15-11-18(24(21,5)27)28-12-14(15)3/h14-18,20-22,25,27H,2,6-12H2,1,3-5H3/t14-,15+,16-,17+,18+,20+,21+,22+,23+,24-/m0/s1
InChIKeyQXOPUTCYOIAJPS-CVMYZUFNSA-N
Species of MetaboliteComponentSourceComments
Cladiella krempfi (WORMS:209611) - PubMed (21861494) Acetone extract of frozen specimens
Tritoniopsis elegans (ncbitaxon:152756)
gland (BTO:0000522) PubMed (21861494) Acetone extract of mantle and glands and Tritoniopsis elegans found grazing on Cladiella krempfi
mantle (BTO:0000825) PubMed (21861494) Acetone extract of mantle and glands and Tritoniopsis elegans found grazing on Cladiella krempfi
Roles Classification
Biological Role:
metabolite  Any intermediate or product resulting from metabolism. The term 'metabolite' subsumes the classes commonly known as primary and secondary metabolites.
ChEBI Ontology
Outgoing Relation(s)
Tritoniopsin C, rel- (CHEBI:69361) has role metabolite (CHEBI:25212)
Tritoniopsin C, rel- (CHEBI:69361) is a butyrate ester (CHEBI:50477)
Tritoniopsin C, rel- (CHEBI:69361) is a oxanes (CHEBI:46942)
Synonym  Source
rel-(1R,2R,3R,4R,7R,8R,9S,10R,13S,16R)-8,13-Dihydroxy-4,8,16-trimethyl-12-methylene-6,17-dioxatetracyclo[8.6.1.1(3,7).0(2,9)]octadec-16-yl butyrateChEBI
Citations