CHEBI:91689 - (4S,4aS,6S,12aS)-7-chloro-4-(dimethylamino)-6,10,12a-trihydroxy-6-methyl-1,3,11,12-tetraoxo-4a,5,5a,11a-tetrahydro-4H-tetracene-2-carboxamide

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ChEBI Name (4S,4aS,6S,12aS)-7-chloro-4-(dimethylamino)-6,10,12a-trihydroxy-6-methyl-1,3,11,12-tetraoxo-4a,5,5a,11a-tetrahydro-4H-tetracene-2-carboxamide
ChEBI ID CHEBI:91689
Stars This entity has been manually annotated by a third party.
Supplier Information
Download Molfile XML SDF
Formula C22H23ClN2O8
Net Charge 0
Average Mass 478.880
Monoisotopic Mass 478.11429
InChI InChI=1S/C22H23ClN2O8/c1-21(32)7-6-8-15(25(2)3)17(28)13(20(24)31)19(30)22(8,33)18(29)11(7)16(27)12-10(26)5-4-9(23)14(12)21/h4-5,7-8,11,13,15,26,32-33H,6H2,1-3H3,(H2,24,31)/t7?,8-,11?,13?,15-,21-,22-/m0/s1
InChIKey RNPLSXLZRGPQCU-NRIWTTEBSA-N
SMILES C[C@@]1(C2C[C@H]3[C@@H](C(=O)C(C(=O)[C@]3(C(=O)C2C(=O)C4=C(C=CC(=C41)Cl)O)O)C(=O)N)N(C)C)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 (4S,4aS,6S,12aS)-7-chloro-4-(dimethylamino)-6,10,12a-trihydroxy-6-methyl-1,3,11,12-tetraoxo-4a,5,5a,11a-tetrahydro-4H-tetracene-2-carboxamide (CHEBI:91689) is a tetracyclines (CHEBI:26895)
Manual Xref Database
LSM-1534 LINCS
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