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ChEBI
> Main
CHEBI:132396 - regelidine
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ChEBI Ontology
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ChEBI Name
regelidine
ChEBI ID
CHEBI:132396
Definition
A sesquiterpene alkaloid that is isolated from the stem of
Tripterygium regelii
.
Stars
This entity has been manually annotated by the ChEBI Team.
Submitter
qingping liu
Supplier Information
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Formula
C35H37NO8
Net Charge
0
Average Mass
599.672
Monoisotopic Mass
599.25192
InChI
InChI=1S/C35H37NO8/c1-
32(2)
25-
20-
27(42-
30(38)
23-
14-
9-
6-
10-
15-
23)
34(4)
26(41-
29(37)
22-
12-
7-
5-
8-
13-
22)
17-
18-
33(3,40)
35(34,44-
32)
28(25)
43-
31(39)
24-
16-
11-
19-
36-
21-
24/h5-
16,19,21,25-
28,40H,17-
18,20H2,1-
4H3/t25-
,26+,27-
,28-
,33+,34+,35+/m1/s1
InChIKey
MZSHQEJWMYSZEP-OYUJOXQTSA-N
SMILES
[C@]
123[C@]
([C@@H]
(C[C@]
([C@H]
1OC(C=4C=NC=CC4)
=O)
(C(O2)
(C)
C)
[H]
)
OC(C5=CC=CC=C5)
=O)
([C@H]
(CC[C@@]
3(O)
C)
OC(C6=CC=CC=C6)
=O)
C
Metabolite of Species
Details
Tripterygium regelii
(NCBI:txid123485)
Found in stem
(BTO:0001300)
. See:
PubMed
Roles Classification
Biological Role
(s):
plant metabolite
Any eukaryotic metabolite produced during a metabolic reaction in plants, the kingdom that include flowering plants, conifers and other gymnosperms.
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
regelidine (
CHEBI:132396
)
has functional parent
nicotinic acid (
CHEBI:15940
)
regelidine (
CHEBI:132396
)
has role
plant metabolite (
CHEBI:76924
)
regelidine (
CHEBI:132396
)
is a
benzoate ester (
CHEBI:36054
)
regelidine (
CHEBI:132396
)
is a
bridged compound (
CHEBI:35990
)
regelidine (
CHEBI:132396
)
is a
dihydroagarofuran sesquiterpenoid (
CHEBI:71548
)
regelidine (
CHEBI:132396
)
is a
organic heterotricyclic compound (
CHEBI:26979
)
regelidine (
CHEBI:132396
)
is a
oxacycle (
CHEBI:38104
)
regelidine (
CHEBI:132396
)
is a
pyridine alkaloid (
CHEBI:26416
)
regelidine (
CHEBI:132396
)
is a
sesquiterpene alkaloid (
CHEBI:26657
)
regelidine (
CHEBI:132396
)
is a
tertiary alcohol (
CHEBI:26878
)
IUPAC Name
(3
R
,5
R
,5a
S
,6
S
,9
S
,9a
S
,10
R
)-
5,6-
bis(benzoyloxy)-
9-
hydroxy-
2,2,5a,9-
tetramethyloctahydro-
2
H
-
3,9a-
methano-
1-
benzoxepin-
10-
yl pyridine-
3-
carboxylate
Registry Number
Type
Source
22297507
Reaxys Registry Number
Reaxys
Citation
Type
Source
27113553
PubMed citation
Europe PMC
Last Modified
12 July 2016