EMBL-EBI | Chemical Biology | ChEBI

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

CHEBI:9672 - triangularine

ChEBI IDCHEBI:9672
ChEBI Nametriangularine
Stars
Last Modified28 July 2014
DownloadsMolfile
FormulaC18H25NO5
Net Charge0
Average Mass335.400
Monoisotopic Mass335.17327
SMILES[H][C@]12C(COC(=O)/C(=C\C)CO)=CCN1CC[C@H]2OC(=O)/C(C)=C\C
InChIInChI=1S/C18H25NO5/c1-4-12(3)17(21)24-15-7-9-19-8-6-14(16(15)19)11-23-18(22)13(5-2)10-20/h4-6,15-16,20H,7-11H2,1-3H3/b12-4-,13-5-/t15-,16-/m1/s1
InChIKeyGOENJWUGVSLZDQ-NCLHDQKXSA-N
ChEBI Ontology
Outgoing Relation(s)
triangularine (CHEBI:9672) is a but-2-enoate ester (CHEBI:50654)
triangularine (CHEBI:9672) is a pyrrolizines (CHEBI:38522)
IUPAC Name 
[(1R,7aR)-1-{[(2Z)-2-methylbut-2-enoyl]oxy}-2,3,5,7a-tetrahydro-1H-pyrrolizin-7-yl]methyl (2Z)-2-(hydroxymethyl)but-2-enoate
Synonyms  Source
TriangularineKEGG COMPOUND
6-Angelyl-9-sarracinylretronecineKEGG COMPOUND
Manual XrefsDatabases
C10410KEGG COMPOUND
C00002124KNApSAcK
Registry NumbersSources
Beilstein:5856068Beilstein
CAS:87340-27-0KEGG COMPOUND
CAS:87340-27-0ChemIDplus
CAS:87340-27-0NIST Chemistry WebBook