CHEBI:231587 - cephaeline(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 cephaeline(2+)
ChEBI ID CHEBI:231587
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.
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Formula C28H40N2O4
Net Charge +2
Average Mass 468.637
Monoisotopic Mass 468.29771
InChI InChI=1S/C28H38N2O4/c1-5-17-16-30-9-7-19-13-27(33-3)28(34-4)15-22(19)24(30)11-20(17)10-23-21-14-26(32-2)25(31)12-18(21)6-8-29-23/h12-15,17,20,23-24,29,31H,5-11,16H2,1-4H3/p+2/t17-,20-,23+,24-/m0/s1
InChIKey DTGZHCFJNDAHEN-OZEXIGSWSA-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)OC)CC)OC)OC
ChEBI Ontology
Outgoing cephaeline(2+) (CHEBI:231587) is a ammonium ion derivative (CHEBI:35274)
cephaeline(2+) (CHEBI:231587) is conjugate acid of cephaeline (CHEBI:3533)
Incoming cephaeline (CHEBI:3533) is conjugate base of cephaeline(2+) (CHEBI:231587)
Synonym Source
cephaeline UniProt
Manual Xref Database
CPD-14816 MetaCyc accession
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