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CHEBI:155913 - aculene B(1+)

ChEBI IDCHEBI:155913
ChEBI Nameaculene B(1+)
Stars
DefinitionA secondary ammonium ion that is the conjugate acid of aculene B, arising from the protonation of the pyrrolidine nitrogen. Major species at pH 7.3.
Last Modified3 July 2020
SubmitterKristian Axelsen
DownloadsMolfile
FormulaC19H28NO3
Net Charge+1
Average Mass318.437
Monoisotopic Mass318.20637
SMILES[H][C@]12CC=C(C)C[C@H](OC(=O)[C@@H]3CCC[NH2+]3)[C@]1(C)C(=O)C=C2CC
InChIInChI=1S/C19H27NO3/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/h7,11,14-15,17,20H,4-6,8-10H2,1-3H3/p+1/t14-,15+,17+,19+/m1/s1
InChIKeyDLPUOZGNMZKXKB-YEWFCNIMSA-O
ChEBI Ontology
Outgoing Relation(s)
aculene B(1+) (CHEBI:155913) is a secondary ammonium ion (CHEBI:137419)
aculene B(1+) (CHEBI:155913) is conjugate acid of aculene B (CHEBI:156056)
Incoming Relation(s)
aculene B (CHEBI:156056) is conjugate base of aculene B(1+) (CHEBI:155913)
IUPAC Name 
(2S)-2-({[(3aR,4S,8aR)-1-ethyl-3a,6-dimethyl-3-oxo-3,3a,4,5,8,8a-hexahydroazulen-4-yl]oxy}carbonyl)pyrrolidinium
Synonym  Source
aculene B cationChEBI
UniProt Name  Source
aculene BUniProt
Citations