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CHEBI:57657 - 11-O-demethyl-17-O-deacetylvindolinium(1+)

ChEBI IDCHEBI:57657
ChEBI Name11-O-demethyl-17-O-deacetylvindolinium(1+)
Stars
ASCII Name11-O-demethyl-17-O-deacetylvindolinium(1+)
DefinitionThe conjugate acid of 11-O-demethyl-17-O-deacetylvindoline arising from protonation of the tertiary amino group; major species at pH 7.3.
Last Modified21 July 2017
DownloadsMolfile
FormulaC22H29N2O5
Net Charge+1
Average Mass401.483
Monoisotopic Mass401.20710
SMILES[H][C@@]12N(C)c3cc(O)ccc3[C@@]13CC[NH+]1CC=C[C@@](CC)([C@@H](O)[C@]2(O)C(=O)OC)[C@]13[H]
InChIInChI=1S/C22H28N2O5/c1-4-20-8-5-10-24-11-9-21(16(20)24)14-7-6-13(25)12-15(14)23(2)17(21)22(28,18(20)26)19(27)29-3/h5-8,12,16-18,25-26,28H,4,9-11H2,1-3H3/p+1/t16-,17+,18+,20+,21+,22-/m0/s1
InChIKeyMNCVVTFLNVITRD-RLFCDOPRSA-O
ChEBI Ontology
Outgoing Relation(s)
11-O-demethyl-17-O-deacetylvindolinium(1+) (CHEBI:57657) is a vinca alkaloid cation (CHEBI:60082)
11-O-demethyl-17-O-deacetylvindolinium(1+) (CHEBI:57657) is conjugate acid of 11-O-demethyl-17-O-deacetylvindoline (CHEBI:16147)
Incoming Relation(s)
11-O-demethyl-17-O-deacetylvindoline (CHEBI:16147) is conjugate base of 11-O-demethyl-17-O-deacetylvindolinium(1+) (CHEBI:57657)
IUPAC Name 
3β,4β,16-trihydroxy-3α-(methoxycarbonyl)-1-methyl-6,7-didehydro-2β, 5α,12β,19α-aspidospermidin-9-ium
Synonyms  Source
11-O-demethyl-17-O-deacetylvindolinium cationChEBI
methyl (2β,3β,4β,5α,19α)-3,4,16-trihydroxy-1-methyl-6,7-didehydroaspidospermidin-9-ium-3-carboxylateChEBI
UniProt Name  Source
4-O-deacetyl-16-O-demethylvindolineUniProt