CHEBI:76820 - macrocin(1+)

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ChEBI Name macrocin(1+)
ChEBI ID CHEBI:76820
Definition An organic cation that is the conjugate acid of macrocin, obtained by protonation of the tertiary amino group; major species at pH 7.3.
Stars This entity has been manually annotated by the ChEBI Team.
Submitter KAX
Supplier Information
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Formula C45H76NO17
Net Charge +1
Average Mass 903.08090
Monoisotopic Mass 902.51078
InChI InChI=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
InChIKey UFUYRGNJTFAODM-HQCAVAADSA-O
SMILES CC[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]([C@H]2O)[NH+](C)C)[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
ChEBI Ontology
Outgoing 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 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
Synonym Source
macrocin UniProt
Manual Xref Database
MACROCIN MetaCyc
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Last Modified
21 January 2014