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CHEBI:133806 - BMS-192548

ChEBI IDCHEBI:133806
ChEBI NameBMS-192548
Stars
DefinitionA member of the class of tetracyclines with formula C21H18O9, originally isolated from Aspergillus niger.
Last Modified6 February 2018
SubmitterJubra
DownloadsMolfile
FormulaC21H18O9
Net Charge0
Average Mass414.366
Monoisotopic Mass414.09508
SMILESCOc1cc(O)c2c(c1)C=C1CC3(O)CC(O)=C(C(C)=O)C(=O)C3(O)C(O)=C1C2=O
InChIInChI=1S/C21H18O9/c1-8(22)14-13(24)7-20(28)6-10-3-9-4-11(30-2)5-12(23)15(9)17(25)16(10)19(27)21(20,29)18(14)26/h3-5,23-24,27-29H,6-7H2,1-2H3
InChIKeyCIWXXQSJBGNZNJ-UHFFFAOYSA-N
Species of MetaboliteComponentSourceComments
Aspergillus niger (ncbitaxon:5061) - PubMed (7490207) Strain: WB2346
Roles Classification
Biological Roles:
Aspergillus metabolite  Any fungal metabolite produced during a metabolic reaction in the mould, Aspergillus .
neuropeptide Y receptor antagonist  An antagonist that binds to and deactivates neuropeptide Y receptors.
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)
BMS-192548 (CHEBI:133806) has role Aspergillus metabolite (CHEBI:76956)
BMS-192548 (CHEBI:133806) has role neuropeptide Y receptor antagonist (CHEBI:133878)
BMS-192548 (CHEBI:133806) is a aromatic ether (CHEBI:35618)
BMS-192548 (CHEBI:133806) is a cyclic ketone (CHEBI:3992)
BMS-192548 (CHEBI:133806) is a enol (CHEBI:33823)
BMS-192548 (CHEBI:133806) is a enone (CHEBI:51689)
BMS-192548 (CHEBI:133806) is a methyl ketone (CHEBI:51867)
BMS-192548 (CHEBI:133806) is a phenols (CHEBI:33853)
BMS-192548 (CHEBI:133806) is a tertiary α-hydroxy ketone (CHEBI:139592)
BMS-192548 (CHEBI:133806) is a tetracyclines (CHEBI:26895)
BMS-192548 (CHEBI:133806) is tautomer of TAN-1612 (CHEBI:133807)
Incoming Relation(s)
TAN-1612 (CHEBI:133807) is tautomer of BMS-192548 (CHEBI:133806)
IUPAC Name 
2-acetyl-3,4a,10,12,12a-pentahydroxy-8-methoxy-4a,12a-dihydrotetracene-1,11(4H,5H)-dione
Registry NumbersSources
Reaxys:7470148Reaxys
Citations