EMBL-EBI | Chemical Biology | ChEBI

Example searches: iron*, InChI=1S/CH4O/c1-2/h2H,1H3, caffeine | Advanced Search

CHEBI:63917 - symphytine oxide

ChEBI IDCHEBI:63917
ChEBI Namesymphytine oxide
Stars
DefinitionA pyrrolizine that is the N-oxido derivative of symphytine. Isolated from extracts of comfrey root.
Last Modified1 February 2017
SubmitterSteve
DownloadsMolfile
FormulaC20H31NO7
Net Charge0
Average Mass397.468
Monoisotopic Mass397.21005
SMILES[H][C@]12C(COC(=O)[C@](O)(C(C)C)[C@H](C)O)=CC[N+]1([O-])CC[C@H]2OC(=O)/C(C)=C/C
InChIInChI=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
InChIKeyMTHHNSCIBYQVSB-FMYLHMKPSA-N
Roles Classification
Biological Role:
metabolite  Any intermediate or product resulting from metabolism. The term 'metabolite' subsumes the classes commonly known as primary and secondary metabolites.
ChEBI Ontology
Outgoing Relation(s)
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  Source
N-oxidosymphytineChEBI
symphytine N-oxideChEBI
Registry NumbersSources
CAS:72698-57-8ChemIDplus