CHEBI:231626 - 7-O-methyldeacetylisoipecoside(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 7-O-methyldeacetylisoipecoside(1+)
ChEBI ID CHEBI:231626
ChEBI ASCII Name 7-O-methyldeacetylisoipecoside(1+)
Definition Major species at pH 7.3.
Stars This entity has been manually annotated by a third party.
Submitter Kristian Axelsen
Supplier Information ChemicalBook:CB2214184, eMolecules:508519, ZINC000008398603
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(8-17-14-9-19(34-2)18(29)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 LJWLPPYGYDAGSL-QIAPLWSDSA-O
SMILES [C@@]1([NH2+]CCC2=C1C=C(OC)C(=C2)O)(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 7-O-methyldeacetylisoipecoside(1+) (CHEBI:231626) is a ammonium ion derivative (CHEBI:35274)
Synonym Source
7-O-methyldeacetylisoipecoside UniProt
Citation Type Source
20061395 PubMed citation SUBMITTER