CHEBI:229558 - 6-O-methyl-N-deacetylipecoside(1+)

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This entity has been annotated by a third party. If you would like more information added to this entry, please contact ChEBI via email or GitHub.
ChEBI Name 6-O-methyl-N-deacetylipecoside(1+)
ChEBI ID CHEBI:229558
ChEBI ASCII Name 6-O-methyl-N-deacetylipecoside(1+)
Definition An organic cation that is the conjugate acid of 6-O-methyldeacetylipecoside, arising from protonation of the secondary amino group; major species at pH 7.3.
Stars This entity has been manually annotated by a third party.
Submitter Anne Morgat
Supplier Information
Download Molfile XML SDF
Formula C26H36NO11
Net Charge +1
Average Mass 538.569
Monoisotopic Mass 538.22829
InChI InChI=1S/C26H35NO11/c1-4-13-15(8-17-14-9-18(29)19(34-2)7-12(14)5-6-27-17)16(24(33)35-3)11-36-25(13)38-26-23(32)22(31)21(30)20(10-28)37-26/h4,7,9,11,13,15,17,20-23,25-32H,1,5-6,8,10H2,2-3H3/p+1/t13-,15+,17-,20-,21-,22+,23-,25+,26+/m1/s1
InChIKey BAMBZZTUDRDYEE-YVJMXFEMSA-O
SMILES [C@]1([NH2+]CCC2=C1C=C(O)C(=C2)OC)(C[C@]3([C@]([C@@H](OC=C3C(OC)=O)O[C@@H]4O[C@@H]([C@@H](O)[C@@H]([C@H]4O)O)CO)(C=C)[H])[H])[H]
ChEBI Ontology
Outgoing 6-O-methyl-N-deacetylipecoside(1+) (CHEBI:229558) has functional parent deacetylipecoside(1+) (CHEBI:58379)
6-O-methyl-N-deacetylipecoside(1+) (CHEBI:229558) is a ammonium ion derivative (CHEBI:35274)
6-O-methyl-N-deacetylipecoside(1+) (CHEBI:229558) is a organic anion (CHEBI:25696)
6-O-methyl-N-deacetylipecoside(1+) (CHEBI:229558) is enantiomer of 6-O-methyldeacetylisoipecoside(1+) (CHEBI:229555)
Incoming 6-O-methyldeacetylisoipecoside(1+) (CHEBI:229555) is enantiomer of 6-O-methyl-N-deacetylipecoside(1+) (CHEBI:229558)
Synonym Source
6-O-methyl-N-deacetylipecoside UniProt
Citation Waiting for Citations Type Source
18927081 PubMed citation SUBMITTER