Services
Research
Training
Industry
About us
ChEBI
Examples:
iron*
,
InChI=1S/CH4O/c1-2/h2H,1H3
,
caffeine
Advanced
Home
Advanced Search
Browse
Documentation
Download
Tools
About ChEBI
Submit
Contact us
DiNA
Statistics
Entity of the Month
Periodic Table
Ontology
Train online
User Manual
Annotation Manual
Developer Manual
FAQ's
BiNChE
libChEBI
Web Services
ChEBI
> Main
CHEBI:155913 - aculene B(1+)
Main
ChEBI Ontology
Automatic Xrefs
Reactions
Pathways
Models
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
Download
Molfile
XML
SDF
Find compounds which contain this structure
Find compounds which resemble this structure
Take structure to the Advanced Search
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
(2
S
)-
2-
({[(3a
R
,4
S
,8a
R
)-
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
Types
Sources
25068785
PubMed citation
Europe PMC
25547729
PubMed citation
Europe PMC
31618514
PubMed citation
SUBMITTER
Last Modified
03 July 2020