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ChEBI
> Main
CHEBI:136487 - desacetyldoronine
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ChEBI Ontology
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ChEBI Name
desacetyldoronine
ChEBI ID
CHEBI:136487
Definition
A pyrrolizine alkaloid that is produced by a hybrid species of
Jacobaea
.
Stars
This entity has been manually annotated by the ChEBI Team.
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Formula
C19H28ClNO7
Net Charge
0
Average Mass
417.882
Monoisotopic Mass
417.15543
InChI
InChI=1S/C19H28ClNO7/c1-
11-
9-
19(26,12(2)
20)
17(24)
28-
14-
6-
8-
21(4)
7-
5-
13(15(14)
22)
10-
27-
16(23)
18(11,3)
25/h5,11-
12,14,25-
26H,6-
10H2,1-
4H3/b13-
5-
/t11-
,12-
,14-
,18-
,19+/m1/s1
InChIKey
OMHSMPLRLNEBIB-NMUBGGKPSA-N
SMILES
[C@@]1([C@@H](C)Cl)(O)C(O[C@H]2C(C(=CCN(CC2)C)COC([C@]([C@@H](C1)C)(C)O)=O)=O)=O
Metabolite of Species
Details
Jacobaea
(NCBI:txid405757)
Found in leaf
(BTO:0000713)
. See:
DOI
Jacobaea
(NCBI:txid405757)
Found in leaf
(BTO:0000713)
. See:
MetaboLights Study
Emilia sonchifolia
(NCBI:txid415160)
See:
DOI
Roles Classification
Chemical Role
(s):
Bronsted base
A molecular entity capable of accepting a hydron from a donor (Br
o
nsted acid).
(via
organic amino compound
)
Biological Role
(s):
Jacobaea metabolite
Any plant metabolite that is produced by the genus
Jacobaea
.
metabolite
Any intermediate or product resulting from metabolism. The term 'metabolite' subsumes the classes commonly known as primary and secondary metabolites.
(via
alkaloid
)
View more via ChEBI Ontology
ChEBI Ontology
Outgoing
desacetyldoronine (
CHEBI:136487
)
has role
Jacobaea
metabolite (
CHEBI:139566
)
desacetyldoronine (
CHEBI:136487
)
is a
diol (
CHEBI:23824
)
desacetyldoronine (
CHEBI:136487
)
is a
enone (
CHEBI:51689
)
desacetyldoronine (
CHEBI:136487
)
is a
macrocyclic lactone (
CHEBI:63944
)
desacetyldoronine (
CHEBI:136487
)
is a
organic heterobicyclic compound (
CHEBI:27171
)
desacetyldoronine (
CHEBI:136487
)
is a
organochlorine compound (
CHEBI:36683
)
desacetyldoronine (
CHEBI:136487
)
is a
pyrrolizine alkaloid (
CHEBI:38521
)
desacetyldoronine (
CHEBI:136487
)
is a
tertiary amino compound (
CHEBI:50996
)
IUPAC Name
(1
R
,4
R
,6
R
,7
R
,11
Z
)-
4-
[(1
R
)-
1-
chloroethyl]-
4,7-
dihydroxy-
6,7,14-
trimethyl-
2,9-
dioxa-
14-
azabicyclo[9.5.1]heptadec-
11-
ene-
3,8,17-
trione
Manual Xref
Database
4946514
ChemSpider
View more database links
Registry Number
Type
Source
120481-77-8
CAS Registry Number
ChemIDplus
Citations
Types
Sources
21819407
PubMed citation
Europe PMC
IND605427552
Agricola citation
Europe PMC
Last Modified
09 February 2018