CHEBI:57965 - deacetoxyvindolinium(1+)

Main ChEBI Ontology Automatic Xrefs Reactions Pathways Models
ChEBI Name deacetoxyvindolinium(1+)
ChEBI ID CHEBI:57965
Definition The conjugate acid of deacetoxyvindoline arising from protonation of the tertiary amino group; major species at pH 7.3.
Stars This entity has been manually annotated by the ChEBI Team.
Supplier Information
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Formula C23H31N2O4
Net Charge +1
Average Mass 399.504
Monoisotopic Mass 399.22783
InChI InChI=1S/C23H30N2O4/c1-5-21-9-6-11-25-12-10-22(18(21)25)16-8-7-15(28-3)13-17(16)24(2)19(22)23(27,14-21)20(26)29-4/h6-9,13,18-19,27H,5,10-12,14H2,1-4H3/p+1/t18-,19+,21-,22+,23+/m0/s1
InChIKey WNKDGPXNFMMOEJ-RNJSZURPSA-O
SMILES [C@@]123[C@@](N(C4=C1C=CC(=C4)OC)C)([C@](C[C@]5([C@@]2([NH+](CC=C5)CC3)[H])CC)(C(=O)OC)O)[H]
ChEBI Ontology
Outgoing deacetoxyvindolinium(1+) (CHEBI:57965) is a vinca alkaloid cation (CHEBI:60082)
deacetoxyvindolinium(1+) (CHEBI:57965) is conjugate acid of deacetoxyvindoline (CHEBI:16957)
Incoming deacetoxyvindoline (CHEBI:16957) is conjugate base of deacetoxyvindolinium(1+) (CHEBI:57965)
IUPAC Name
methyl 3β-hydroxy-16-methoxy-1-methyl-6,7-didehydro-2β,5α,12β,19α-aspidospermidin-9-ium-3α-carboxylate
Synonyms Sources
(2β,3β,5α,12β,19α)-3-hydroxy-16-methoxy-3-(methoxycarbonyl)-1-methyl-6,7-didehydroaspidospermidin-9-ium ChEBI
deacetoxyvindoline UniProt
deacetoxyvindolinium cation ChEBI
Last Modified
26 July 2017