CHEBI:181443 - Sodium terramycin

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ChEBI Name Sodium terramycin
ChEBI ID CHEBI:181443
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C22H22N2O9.H2O.H2O.Na.Na
Net Charge 0
Average Mass 540.433
Monoisotopic Mass 540.13320
InChI InChI=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
InChIKey WIEGFTCXYMUOEJ-ODQZHCRPSA-L
SMILES [Na+].[Na+].O[C@@H]1[C@@]2([C@](O)(C(=O)C=3[C@]1([C@](O)(C4=C(C3[O-])C([O-])=CC=C4)C)[H])C(O)=C(C(=O)[C@H]2N(C)C)C(=O)N)[H].O.O
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 )
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ChEBI Ontology
Outgoing 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