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CHEBI:9375 - symphytine

ChEBI IDCHEBI:9375
ChEBI Namesymphytine
Stars
DefinitionA but-2-enoate ester obtained by formal condensation of the carboxy group of (2E)-2-methylbut-2-enoic acid with the 1-hydroxy group of (1R,7aR)-7-({[(2S,3S)-2,3-dihydroxy-2-isopropylbutanoyl]oxy}methyl)-2,3,5,7a-tetrahydro-1H-pyrrolizin-1-ol.
Last Modified28 July 2014
DownloadsMolfile
FormulaC20H31NO6
Net Charge0
Average Mass381.469
Monoisotopic Mass381.21514
SMILES[H][C@]12C(COC(=O)[C@](O)(C(C)C)[C@H](C)O)=CCN1CC[C@H]2OC(=O)/C(C)=C/C
InChIInChI=1S/C20H31NO6/c1-6-13(4)18(23)27-16-8-10-21-9-7-15(17(16)21)11-26-19(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-/m0/s1
InChIKeyMVWPTZQHBOWRTF-SMLWLWDZSA-N
ChEBI Ontology
Outgoing Relation(s)
symphytine (CHEBI:9375) is a but-2-enoate ester (CHEBI:50654)
symphytine (CHEBI:9375) is a pyrrolizines (CHEBI:38522)
Incoming Relation(s)
symphytine oxide (CHEBI:63917) has functional parent symphytine (CHEBI:9375)
IUPAC Name 
(1R,7aR)-7-({[(2S,3S)-2,3-dihydroxy-2-isopropylbutanoyl]oxy}methyl)-2,3,5,7a-tetrahydro-1H-pyrrolizin-1-yl (2E)-2-methylbut-2-enoate
Synonyms  Source
SymphytineKEGG COMPOUND
7-Tiglyl-9-(-)-viridiflorylretronecineKEGG COMPOUND
7-Tiglylretronecine viridiflorateChemIDplus
Manual XrefsDatabases
C10409KEGG COMPOUND
C00002123KNApSAcK
Registry NumbersSources
Reaxys:1554309Reaxys
CAS:22571-95-5KEGG COMPOUND
CAS:22571-95-5ChemIDplus
Citations