CHEBI:231589 - 7'-O-demethylcephaeline(2+)

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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-demethylcephaeline(2+)
ChEBI ID CHEBI:231589
ChEBI ASCII Name 7'-O-demethylcephaeline(2+)
Definition Major species at pH 7.3.
Stars This entity has been manually annotated by a third party.
Submitter Kristian Axelsen
Supplier Information ChemicalBook:CB1323748, eMolecules:592116, eMolecules:31657994, ZINC000014593164
Download Molfile XML SDF
Formula C27H38N2O4
Net Charge +2
Average Mass 454.610
Monoisotopic Mass 454.28206
InChI InChI=1S/C27H36N2O4/c1-4-16-15-29-8-6-18-12-26(32-2)27(33-3)14-21(18)23(29)10-19(16)9-22-20-13-25(31)24(30)11-17(20)5-7-28-22/h11-14,16,19,22-23,28,30-31H,4-10,15H2,1-3H3/p+2/t16-,19-,22+,23-/m0/s1
InChIKey HGQNZTBYUKKJLH-IKPGRFEGSA-P
SMILES C=1C(=C(C=C2C1CC[NH+]3C[C@@H]([C@@](C[C@@]23[H])([H])C[C@@]4([H])[NH2+]CCC=5C4=CC(=C(C5)O)O)CC)OC)OC
ChEBI Ontology
Outgoing 7'-O-demethylcephaeline(2+) (CHEBI:231589) is a ammonium ion derivative (CHEBI:35274)
Synonym Source
7'-O-demethylcephaeline UniProt
Manual Xref Database
CPD-14818 MetaCyc accession
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