CHEBI:177758 - Omadacycline

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This entity has been annotated by a third party. If you would like more information added to this entry, please contact ChEBI via email or GitHub.
ChEBI Name Omadacycline
ChEBI ID CHEBI:177758
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C29H40N4O7
Net Charge 0
Average Mass 556.660
Monoisotopic Mass 556.28970
InChI InChI=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
InChIKey VJYKVCURWJGLPG-IQZGDKDPSA-N
SMILES O[C@@]12[C@@](C[C@]3(C(C1=O)=C(O)C=4C(C3)=C(N(C)C)C=C(C4O)CNCC(C)(C)C)[H])([C@H](N(C)C)C(=O)C(=C2O)C(=O)N)[H]
Metabolite of Species Details
Sus scrofa (NCBI:txid9823) Found in sausage (ENVO:00002166). See: MetaboLights Study
Roles Classification
Biological Role(s): metabolite
Any intermediate or product resulting from metabolism. The term 'metabolite' subsumes the classes commonly known as primary and secondary metabolites.
(via tetracyclines )
View more via ChEBI Ontology
ChEBI Ontology
Outgoing 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 Xrefs Databases
65322556 ChemSpider
D09647 KEGG DRUG
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