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CHEBI:76820 - macrocin(1+)

ChEBI IDCHEBI:76820
ChEBI Namemacrocin(1+)
Stars
DefinitionAn organic cation that is the conjugate acid of macrocin, obtained by protonation of the tertiary amino group; major species at pH 7.3.
Last Modified21 January 2014
SubmitterKAX
DownloadsMolfile
FormulaC45H76NO17
Net Charge+1
Average Mass903.093
Monoisotopic Mass902.51078
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]1OC
InChIInChI=1S/C45H75NO17/c1-12-32-29(21-57-44-41(56-11)38(53)36(51)25(5)59-44)17-22(2)13-14-30(48)23(3)18-28(15-16-47)39(24(4)31(49)19-33(50)61-32)63-43-37(52)35(46(9)10)40(26(6)60-43)62-34-20-45(8,55)42(54)27(7)58-34/h13-14,16-17,23-29,31-32,34-44,49,51-55H,12,15,18-21H2,1-11H3/p+1/b14-13+,22-17+/t23-,24+,25-,26-,27+,28+,29-,31-,32-,34+,35-,36-,37-,38-,39-,40-,41-,42+,43+,44-,45-/m1/s1
InChIKeyUFUYRGNJTFAODM-HQCAVAADSA-O
ChEBI Ontology
Outgoing Relation(s)
macrocin(1+) (CHEBI:76820) is a ammonium ion derivative (CHEBI:35274)
macrocin(1+) (CHEBI:76820) is a organic cation (CHEBI:25697)
macrocin(1+) (CHEBI:76820) is conjugate acid of macrocin (CHEBI:17371)
Incoming Relation(s)
macrocin (CHEBI:17371) is conjugate base of macrocin(1+) (CHEBI:76820)
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-2-O-methyl-β-D-allopyranoside
UniProt Name  Source
macrocinUniProt
Manual XrefsDatabases
MACROCINMetaCyc