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CHEBI:76819 - demethylmacrocin(1+)

ChEBI IDCHEBI:76819
ChEBI Namedemethylmacrocin(1+)
Stars
DefinitionAn organic cation that is the conjugate acid of demethylmacrocin, obtained by protonation of the tertiary amino group; major species at pH 7.3.
Last Modified23 August 2024
SubmitterKAX
DownloadsMolfile
FormulaC44H74NO17
Net Charge+1
Average Mass889.066
Monoisotopic Mass888.49513
SMILESCC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O[C@H]3C[C@@](C)(O)[C@@H](O)[C@H](C)O3)[C@H]([NH+](C)C)[C@H]2O)[C@@H](CC=O)C[C@@H](C)C(=O)/C=C/C(C)=C/[C@@H]1CO[C@@H]1O[C@H](C)[C@@H](O)[C@@H](O)[C@H]1O
InChIInChI=1S/C44H73NO17/c1-11-31-28(20-56-42-38(53)37(52)35(50)24(5)58-42)16-21(2)12-13-29(47)22(3)17-27(14-15-46)39(23(4)30(48)18-32(49)60-31)62-43-36(51)34(45(9)10)40(25(6)59-43)61-33-19-44(8,55)41(54)26(7)57-33/h12-13,15-16,22-28,30-31,33-43,48,50-55H,11,14,17-20H2,1-10H3/p+1/b13-12+,21-16+/t22-,23+,24-,25-,26+,27+,28-,30-,31-,33+,34-,35-,36-,37-,38-,39-,40-,41+,42-,43+,44-/m1/s1
InChIKeyALZAOGATQMXJKX-UQRCBBHQSA-O
ChEBI Ontology
Outgoing Relation(s)
demethylmacrocin(1+) (CHEBI:76819) is a ammonium ion derivative (CHEBI:35274)
demethylmacrocin(1+) (CHEBI:76819) is a organic cation (CHEBI:25697)
demethylmacrocin(1+) (CHEBI:76819) is conjugate acid of demethylmacrocin (CHEBI:15906)
Incoming Relation(s)
demethylmacrocin (CHEBI:15906) is conjugate base of demethylmacrocin(1+) (CHEBI:76819)
IUPAC Name 
[(2R,3R,4E,6E,9R,11R,12S,13S,14R)-12-{[3,6-dideoxy-4-O-(2,6-dideoxy-3-C-methyl-α-L-ribo-hexopyranosyl)-3-(dimethylazaniumyl)-β-D-glucopyranosyl]oxy}-2-ethyl-14-hydroxy-5,9,13-trimethyl-8,16-dioxo-11-(2-oxoethyl)oxacyclohexadeca-4,6-dien-3-yl]methyl 6-deoxy-β-D-allopyranoside
UniProt Name  Source
demethylmacrocinUniProt
Manual XrefsDatabases
DEMETHYLMACROCINMetaCyc