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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

ChEBI IDCHEBI:195583
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
Stars
Last Modified6 September 2023
SubmitterMetaboLights
DownloadsMolfile
FormulaC21H21ClN2O8
Net Charge0
Average Mass464.858
Monoisotopic Mass464.09864
SMILES[H][C@]12C[C@@]3([H])C(N(C)C)C(=O)C(C(N)=O)=C(O)[C@@]3(O)C(=O)C1=C(O)c1c(O)ccc(Cl)c1C2O
InChIInChI=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
InChIKeyGUXHBMASAHGULD-FOMFVERFSA-N
Species of MetaboliteComponentSourceComments
Apis mellifera (ncbitaxon:7460) ovary (BTO:0000975) MetaboLights (MTBLS7576)
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)
(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