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CHEBI:142708 - tigecycline(1+)

ChEBI IDCHEBI:142708
ChEBI Nametigecycline(1+)
Stars
DefinitionAn ammonium ion that is the conjugate acid of tigecycline; major species at pH 7.3.
Last Modified24 July 2024
SubmitterAnne Morgat
DownloadsMolfile
FormulaC29H40N5O8
Net Charge+1
Average Mass586.666
Monoisotopic Mass586.28714
SMILES[H][C@@]12Cc3c(N(C)C)cc(NC(=O)C[NH2+]C(C)(C)C)c(O)c3C(=O)C1=C(O)[C@]1(O)C(=O)C(C(N)=O)=C([O-])[C@@H]([NH+](C)C)[C@]1([H])C2
InChIInChI=1S/C29H39N5O8/c1-28(2,3)31-11-17(35)32-15-10-16(33(4)5)13-8-12-9-14-21(34(6)7)24(38)20(27(30)41)26(40)29(14,42)25(39)18(12)23(37)19(13)22(15)36/h10,12,14,21,31,36,38-39,42H,8-9,11H2,1-7H3,(H2,30,41)(H,32,35)/p+1/t12-,14-,21-,29-/m0/s1
InChIKeyFPZLLRFZJZRHSY-HJYUBDRYSA-O
ChEBI Ontology
Outgoing Relation(s)
tigecycline(1+) (CHEBI:142708) is a ammonium ion derivative (CHEBI:35274)
tigecycline(1+) (CHEBI:142708) is conjugate acid of tigecycline (CHEBI:149836)
Incoming Relation(s)
tigecycline (CHEBI:149836) is conjugate base of tigecycline(1+) (CHEBI:142708)
IUPAC Name 
(1S,4aS,11aR,12aS)-8-[2-(tert-butylammonio)acetamido]-3-carbamoyl-10-(dimethylamino)-1-(dimethylammonio)-4a,5,7-trihydroxy-4,6-dioxo-1,4,4a,6,11,11a,12,12a-octahydrotetracen-2-olate
UniProt Name  Source
tigecyclineUniProt
Manual XrefsDatabases
CPD-19260MetaCyc
Citations