EMBL-EBI | Chemical Biology | ChEBI

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

CHEBI:145042 - solasodine 3-β-D-glucoside(1+)

ChEBI IDCHEBI:145042
ChEBI Namesolasodine 3-β-D-glucoside(1+)
Stars
ASCII Namesolasodine 3-beta-D-glucoside(1+)
DefinitionA secondary ammonium ion resulting from the protonation of the amino group of solasodine 3-β-D-glucoside. The major species at pH 7.3.
Last Modified6 March 2024
SubmitterKristian Axelsen
DownloadsMolfile
FormulaC33H54NO7
Net Charge+1
Average Mass576.795
Monoisotopic Mass576.38948
SMILES[H][C@@]12CC=C3C[C@@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)CC[C@]3(C)[C@@]1([H])CC[C@@]1(C)[C@@]2([H])C[C@]2([H])O[C@]3(CC[C@@H](C)C[NH2+]3)[C@@H](C)[C@]12[H]
InChIInChI=1S/C33H53NO7/c1-17-7-12-33(34-15-17)18(2)26-24(41-33)14-23-21-6-5-19-13-20(8-10-31(19,3)22(21)9-11-32(23,26)4)39-30-29(38)28(37)27(36)25(16-35)40-30/h5,17-18,20-30,34-38H,6-16H2,1-4H3/p+1/t17-,18+,20+,21-,22+,23+,24+,25-,26+,27-,28+,29-,30-,31+,32+,33-/m1/s1
InChIKeyXMLLJGHZPHTUKK-GAMIEDRGSA-O
ChEBI Ontology
Outgoing Relation(s)
solasodine 3-β-D-glucoside(1+) (CHEBI:145042) is a secondary ammonium ion (CHEBI:137419)
solasodine 3-β-D-glucoside(1+) (CHEBI:145042) is conjugate acid of solasodine 3-β-D-glucoside (CHEBI:229720)
Incoming Relation(s)
solasodine 3-β-D-glucoside (CHEBI:229720) is conjugate base of solasodine 3-β-D-glucoside(1+) (CHEBI:145042)
IUPAC Name 
(25R)-22α-spirosol-5-en-28-ium-3β-yl β-D-glucopyranoside
Synonyms  Source
solasodine 3-β-D-glucoside cationChEBI
γ-solamargine cationChEBI
γ-solamargine(1+)ChEBI
UniProt Name  Source
solasodine 3-β-D-glucosideUniProt
Citations