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CHEBI:181443 - Sodium terramycin

ChEBI IDCHEBI:181443
ChEBI NameSodium terramycin
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC22H22N2O9.2H2O.2Na
Net Charge0
Average Mass540.433
Monoisotopic Mass540.13320
SMILESO.O.[H][C@@]12[C@@H](O)[C@@]3([H])C(=C([O-])c4c([O-])cccc4[C@@]3(C)O)C(=O)[C@]1(O)C(O)=C(C(N)=O)C(=O)[C@H]2N(C)C.[Na+].[Na+]
InChIInChI=1S/C22H24N2O9.2Na.2H2O/c1-21(32)7-5-4-6-8(25)9(7)15(26)10-12(21)17(28)13-14(24(2)3)16(27)11(20(23)31)19(30)22(13,33)18(10)29;;;;/h4-6,12-14,17,25-26,28,30,32-33H,1-3H3,(H2,23,31);;;2*1H2/q;2*+1;;/p-2/t12-,13-,14+,17+,21-,22+;;;;/m1..../s1
InChIKeyWIEGFTCXYMUOEJ-ODQZHCRPSA-L
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)
Sodium terramycin (CHEBI:181443) is a tetracyclines (CHEBI:26895)
IUPAC Name 
disodium;(5S,5aR,6S,6aR,7S,10aR)-9-carbamoyl-7-(dimethylamino)-5,6,10,10a-tetrahydroxy-5-methyl-8,11-dioxo-5a,6,6a,7-tetrahydrotetracene-1,12-diolate;dihydrate