EMBL-EBI | Chemical Biology | ChEBI

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

CHEBI:155914 - aculene A(1+)

ChEBI IDCHEBI:155914
ChEBI Nameaculene A(1+)
Stars
DefinitionA secondary ammonium ion that is the conjugate acid of aculene A, arising from the protonation of the pyrrolidine nitrogen. Major species at pH 7.3.
Last Modified3 July 2020
SubmitterKristian Axelsen
DownloadsMolfile
FormulaC19H26NO3
Net Charge+1
Average Mass316.421
Monoisotopic Mass316.19072
SMILESCCC1=CC(=O)[C@]2(C)C1=CC=C(C)C[C@@H]2OC(=O)[C@@H]1CCC[NH2+]1
InChIInChI=1S/C19H25NO3/c1-4-13-11-16(21)19(3)14(13)8-7-12(2)10-17(19)23-18(22)15-6-5-9-20-15/h7-8,11,15,17,20H,4-6,9-10H2,1-3H3/p+1/t15-,17-,19-/m0/s1
InChIKeyLOOAMPJDSIVZQC-IEZWGBDMSA-O
ChEBI Ontology
Outgoing Relation(s)
aculene A(1+) (CHEBI:155914) is a secondary ammonium ion (CHEBI:137419)
aculene A(1+) (CHEBI:155914) is conjugate acid of aculene A (CHEBI:156057)
Incoming Relation(s)
aculene A (CHEBI:156057) is conjugate base of aculene A(1+) (CHEBI:155914)
IUPAC Name 
(2S)-2-({[(3aR,4S)-1-ethyl-3a,6-dimethyl-3-oxo-3,3a,4,5-tetrahydroazulen-4-yl]oxy}carbonyl)pyrrolidinium
Synonym  Source
aculene A cationChEBI
UniProt Name  Source
aculene AUniProt
Citations