CHEBI:142708 - tigecycline(1+)

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ChEBI Name tigecycline(1+) ChEBI ID CHEBI:142708 Definition An ammonium ion that is the conjugate acid of tigecycline; major species at pH 7.3. Stars This entity has been manually annotated by the ChEBI Team. Submitter Anne Morgat Supplier Information Download Molfile XML SDF Find compounds which contain this structure Find compounds which resemble this structure Take structure to the Advanced Search Formula C29H40N5O8 Net Charge +1 Average Mass 586.658 Monoisotopic Mass 586.28714 InChI InChI=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 InChIKey FPZLLRFZJZRHSY-HJYUBDRYSA-O SMILES C1(C(=C([C@H]([C@@]2(C[C@@]3(CC4=C(C=C(C(=C4C(C3=C([C@]12O)O)=O)O)NC(C[NH2+]C(C)(C)C)=O)N(C)C)[H])[H])[NH+](C)C)[O-])C(=O)N)=O ChEBI Ontology Outgoing tigecycline(1+) (CHEBI:142708) is a ammonium ion derivative (CHEBI:35274) tigecycline(1+) (CHEBI:142708) is conjugate acid of tigecycline (CHEBI:149836) Incoming 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 Synonym Source tigecycline UniProt Manual Xref Database CPD-19260 MetaCyc View more database links Citation Type Source 16128584 PubMed citation SUBMITTER Last Modified 24 July 2024