CHEBI:195583 - (4aS,5aS,12aS)-7-chloro-4-(dimethylamino)-3,6,10,12,12a-pentahydroxy-1,11-dioxo-1,4,4a,5,5a,6,11,12a-octahydrotetracene-2-carboximidic acid

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ChEBI Name (4aS,5aS,12aS)-7-chloro-4-(dimethylamino)-3,6,10,12,12a-pentahydroxy-1,11-dioxo-1,4,4a,5,5a,6,11,12a-octahydrotetracene-2-carboximidic acid
ChEBI ID CHEBI:195583
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C21H21ClN2O8
Net Charge 0
Average Mass 464.860
Monoisotopic Mass 464.09864
InChI InChI=1S/C21H21ClN2O8/c1-24(2)14-7-5-6-10(16(27)12-9(25)4-3-8(22)11(12)15(6)26)18(29)21(7,32)19(30)13(17(14)28)20(23)31/h3-4,6-7,14-15,25-27,30,32H,5H2,1-2H3,(H2,23,31)/t6-,7-,14?,15?,21-/m0/s1
InChIKey GUXHBMASAHGULD-FOMFVERFSA-N
SMILES ClC1=C2C(O)[C@]3(C[C@@]4([C@](O)(C(=O)C3=C(O)C2=C(O)C=C1)C(O)=C(C(=O)C4N(C)C)C(=O)N)[H])[H]
Metabolite of Species Details
Apis mellifera (NCBI:txid7460) Found in ovary (BTO:0000975). 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 (4aS,5aS,12aS)-7-chloro-4-(dimethylamino)-3,6,10,12,12a-pentahydroxy-1,11-dioxo-1,4,4a,5,5a,6,11,12a-octahydrotetracene-2-carboximidic acid (CHEBI:195583) is a tetracyclines (CHEBI:26895)
IUPAC Name
(4aS,5aS,12aR)-7-chloro-4-(dimethylamino)-1,6,10,11,12a-pentahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
Last Modified
06 September 2023