CHEBI:155913 - aculene B(1+)

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ChEBI Name aculene B(1+)
ChEBI ID CHEBI:155913
Definition A 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.
Stars This entity has been manually annotated by the ChEBI Team.
Submitter Kristian Axelsen
Supplier Information
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Formula C19H28NO3
Net Charge +1
Average Mass 318.436
Monoisotopic Mass 318.20637
InChI InChI=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
InChIKey DLPUOZGNMZKXKB-YEWFCNIMSA-O
SMILES [C@H]1([C@]2([C@](CC=C(C1)C)(C(=CC2=O)CC)[H])C)OC([C@H]3[NH2+]CCC3)=O
ChEBI Ontology
Outgoing 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 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
Synonyms Sources
aculene B UniProt
aculene B cation ChEBI
Citations Waiting for Citations Types Sources
25068785 PubMed citation Europe PMC
25547729 PubMed citation Europe PMC
31618514 PubMed citation SUBMITTER
Last Modified
03 July 2020