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.
Supplier Information
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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
(1R,7aR)-7-({[(2S,3S)-2,3-dihydroxy-2-isopropylbutanoyl]oxy}methyl)-4-oxido-2,3,5,7a-tetrahydro-1H-pyrrolizin-1-yl (2E)-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