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CHEBI:177758 - Omadacycline

ChEBI IDCHEBI:177758
ChEBI NameOmadacycline
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC29H40N4O7
Net Charge0
Average Mass556.660
Monoisotopic Mass556.28970
SMILES[H][C@@]12Cc3c(N(C)C)cc(CNCC(C)(C)C)c(O)c3C(O)=C1C(=O)[C@]1(O)C(O)=C(C(N)=O)C(=O)[C@@H](N(C)C)[C@]1([H])C2
InChIInChI=1S/C29H40N4O7/c1-28(2,3)12-31-11-14-10-17(32(4)5)15-8-13-9-16-21(33(6)7)24(36)20(27(30)39)26(38)29(16,40)25(37)18(13)23(35)19(15)22(14)34/h10,13,16,21,31,34-35,38,40H,8-9,11-12H2,1-7H3,(H2,30,39)/t13-,16-,21-,29-/m0/s1
InChIKeyVJYKVCURWJGLPG-IQZGDKDPSA-N
Species of MetaboliteComponentSourceComments
Sus scrofa (ncbitaxon:9823) sausage (ENVO:00002166) MetaboLights (MTBLS2871)
Roles Classification
Biological Role:
metabolite  Any intermediate or product resulting from metabolism. The term 'metabolite' subsumes the classes commonly known as primary and secondary metabolites.
ChEBI Ontology
Outgoing Relation(s)
Omadacycline (CHEBI:177758) is a tetracyclines (CHEBI:26895)
IUPAC Name 
(4S,4aS,5aR,12aR)-4,7-bis(dimethylamino)-9-[(2,2-dimethylpropylamino)methyl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
Manual XrefsDatabases
65322556ChemSpider
D09647KEGG DRUG