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

Main ChEBI Ontology Automatic Xrefs Reactions Pathways Models
ChEBI Name 11-O-demethyl-17-O-deacetylvindolinium(1+)
ChEBI ID CHEBI:57657
ChEBI ASCII Name 11-O-demethyl-17-O-deacetylvindolinium(1+)
Definition The conjugate acid of 11-O-demethyl-17-O-deacetylvindoline 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
Download Molfile XML SDF
Formula C22H29N2O5
Net Charge +1
Average Mass 401.477
Monoisotopic Mass 401.20710
InChI InChI=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
InChIKey MNCVVTFLNVITRD-RLFCDOPRSA-O
SMILES [C@@]123[C@@](N(C4=C1C=CC(=C4)O)C)([C@]([C@@H]([C@]5([C@@]2([NH+](CC=C5)CC3)[H])CC)O)(C(=O)OC)O)[H]
ChEBI Ontology
Outgoing 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 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 Sources
11-O-demethyl-17-O-deacetylvindolinium cation ChEBI
4-O-deacetyl-16-O-demethylvindoline UniProt
methyl (2β,3β,4β,5α,19α)-3,4,16-trihydroxy-1-methyl-6,7-didehydroaspidospermidin-9-ium-3-carboxylate ChEBI
Last Modified
21 July 2017