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> Main
CHEBI:63917 - symphytine oxide
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ChEBI Name
symphytine oxide
ChEBI ID
CHEBI:63917
Definition
A pyrrolizine that is the
N
-oxido derivative of symphytine. Isolated from extracts of comfrey root.
Stars
This entity has been manually annotated by the ChEBI Team.
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Formula
C20H31NO7
Net Charge
0
Average Mass
397.46260
Monoisotopic Mass
397.21005
InChI
InChI=1S/C20H31NO7/c1-
6-
13(4)
18(23)
28-
16-
8-
10-
21(26)
9-
7-
15(17(16)
21)
11-
27-
19(24)
20(25,12(2)
3)
14(5)
22/h6-
7,12,14,16-
17,22,25H,8-
11H2,1-
5H3/b13-
6+/t14-
,16+,17+,20-
,21?/m0/s1
InChIKey
MTHHNSCIBYQVSB-FMYLHMKPSA-N
SMILES
[H][C@@]12[C@@H](CC[N+]1([O-])CC=C2COC(=O)[C@](O)(C(C)C)[C@H](C)O)OC(=O)C(\C)=C\C
Roles Classification
Biological Role
(s):
metabolite
Any intermediate or product resulting from metabolism. The term 'metabolite' subsumes the classes commonly known as primary and secondary metabolites.
View more via ChEBI Ontology
ChEBI Ontology
Outgoing
symphytine oxide (
CHEBI:63917
)
has functional parent
symphytine (
CHEBI:9375
)
symphytine oxide (
CHEBI:63917
)
has role
metabolite (
CHEBI:25212
)
symphytine oxide (
CHEBI:63917
)
is a
but-2-enoate ester (
CHEBI:50654
)
symphytine oxide (
CHEBI:63917
)
is a
pyrrolizines (
CHEBI:38522
)
symphytine oxide (
CHEBI:63917
)
is a
tertiary amine oxide (
CHEBI:134363
)
IUPAC Name
(1
R
,7a
R
)-
7-
({[(2
S
,3
S
)-
2,3-
dihydroxy-
2-
isopropylbutanoyl]oxy}methyl)-
4-
oxido-
2,3,5,7a-
tetrahydro-
1
H
-
pyrrolizin-
1-
yl (2
E
)-
2-
methylbut-
2-
enoate
Synonyms
Sources
N
-oxidosymphytine
ChEBI
symphytine
N
-oxide
ChEBI
Registry Number
Type
Source
72698-57-8
CAS Registry Number
ChemIDplus
Last Modified
01 February 2017