EMBL-EBI | Chemical Biology | ChEBI

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

CHEBI:67772 - 12-Epoxyobtusallene IV

ChEBI IDCHEBI:67772
ChEBI Name12-Epoxyobtusallene IV
Stars
DefinitionA natural product found in Laurencia marilzae.
Last Modified16 January 2020
DownloadsMolfile
FormulaC15H19Br2ClO3
Net Charge0
Average Mass442.575
Monoisotopic Mass439.93895
SMILES[H][C@@]12C[C@H](C=C=CBr)O[C@@H](C)[C@@]3([H])O[C@]3([H])C[C@H](Br)[C@]([H])(C[C@H]1Cl)O2
InChIInChI=1S/C15H19Br2ClO3/c1-8-15-14(21-15)6-10(17)12-7-11(18)13(20-12)5-9(19-8)3-2-4-16/h3-4,8-15H,5-7H2,1H3/t2?,8-,9-,10-,11+,12-,13+,14+,15+/m0/s1
InChIKeyKKVLDYZJUNUWNP-WBMUAMOFSA-N
Species of MetaboliteComponentSourceComments
Laurencia marilzae (ncbitaxon:99905) - PubMed (21338119) CH2Cl2/MeOH(1:1,v/v) extract of fresh alga
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)
12-Epoxyobtusallene IV (CHEBI:67772) has role metabolite (CHEBI:25212)
12-Epoxyobtusallene IV (CHEBI:67772) is a allenes (CHEBI:37602)
12-Epoxyobtusallene IV (CHEBI:67772) is a oxolanes (CHEBI:26912)
Synonym  Source
(1S,2S,4R,6R,7S,9R,11R,12R)-2-Bromo-9-[(1S)-3-bromopropadienyl]-12-chloro-7-methyl-5,8,14-trioxatricyclo[9.2.1.0[4,6]]tetradecaneChEBI
Manual XrefsDatabases
27026661ChemSpider
Citations