CHEBI:231627 - 6,7-O,O-dimethyldeacetylisoipecoside(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 6,7-O,O-dimethyldeacetylisoipecoside(1+)
ChEBI ID CHEBI:231627
ChEBI ASCII Name 6,7-O,O-dimethyldeacetylisoipecoside(1+)
Definition Major species at pH 7.3.
Stars This entity has been manually annotated by a third party.
Submitter Kristian Axelsen
Supplier Information No supplier information found for this compound.
Download Molfile XML SDF
Formula C27H38NO11
Net Charge +1
Average Mass 552.592
Monoisotopic Mass 552.24449
InChI InChI=1S/C27H37NO11/c1-5-14-16(9-18-15-10-20(35-3)19(34-2)8-13(15)6-7-28-18)17(25(33)36-4)12-37-26(14)39-27-24(32)23(31)22(30)21(11-29)38-27/h5,8,10,12,14,16,18,21-24,26-32H,1,6-7,9,11H2,2-4H3/p+1/t14-,16+,18+,21-,22-,23+,24-,26+,27+/m1/s1
InChIKey YRJVFYFTCSOXLY-KPRZXNSKSA-O
SMILES [C@@]1([NH2+]CCC2=C1C=C(OC)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 6,7-O,O-dimethyldeacetylisoipecoside(1+) (CHEBI:231627) is a ammonium ion derivative (CHEBI:35274)
Synonym Source
6,7-O,O-dimethyldeacetylisoipecoside UniProt
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