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CHEBI:31144 - 8-demethyltetracenomycin C

Default Structure
ChEBI IDCHEBI:31144
ChEBI Name8-demethyltetracenomycin C
Stars
DefinitionA member of the class of tetracenes that is tetracenomycin C in which the methoxy group at position 3 is replaced by a phenolic OH.
Last Modified6 February 2018
DownloadsMolfile
FormulaC22H18O11
Net Charge0
Average Mass458.375
Monoisotopic Mass458.08491
SMILESCOC(=O)c1c(O)cc2cc3c(c(O)c2c1C)C(=O)[C@]1(O)C(=O)C=C(OC)[C@@H](O)[C@]1(O)C3=O
InChIInChI=1S/C22H18O11/c1-7-13-8(5-10(23)14(7)20(29)33-3)4-9-15(16(13)25)19(28)21(30)12(24)6-11(32-2)18(27)22(21,31)17(9)26/h4-6,18,23,25,27,30-31H,1-3H3/t18-,21-,22-/m1/s1
InChIKeyDFURSAVCHZIKSU-STZQEDGTSA-N
Species of MetaboliteComponentSourceComments
Streptomyces glaucescens (ncbitaxon:1907) - PubMed (3460987)
Roles Classification
Biological Roles:
bacterial metabolite  Any prokaryotic metabolite produced during a metabolic reaction in bacteria.
antimicrobial agent  A substance that kills or slows the growth of microorganisms, including bacteria, viruses, fungi and protozoans.
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)
8-demethyltetracenomycin C (CHEBI:31144) has role bacterial metabolite (CHEBI:76969)
8-demethyltetracenomycin C (CHEBI:31144) is a enol ether (CHEBI:47985)
8-demethyltetracenomycin C (CHEBI:31144) is a enone (CHEBI:51689)
8-demethyltetracenomycin C (CHEBI:31144) is a methyl ester (CHEBI:25248)
8-demethyltetracenomycin C (CHEBI:31144) is a polyphenol (CHEBI:26195)
8-demethyltetracenomycin C (CHEBI:31144) is a tertiary α-hydroxy ketone (CHEBI:139592)
8-demethyltetracenomycin C (CHEBI:31144) is a tetracenomycin (CHEBI:48132)
8-demethyltetracenomycin C (CHEBI:31144) is a triol (CHEBI:27136)
IUPAC Name 
methyl (6aR,7S,10aR)-3,6a,7,10a,12-pentahydroxy-8-methoxy-1-methyl-6,10,11-trioxo-6,6a,7,10,10a,11-hexahydrotetracene-2-carboxylate
UniProt Name  Source
8-demethyltetracenomycin CUniProt
Manual XrefsDatabases
C12379KEGG COMPOUND
CPD-16642MetaCyc
Registry NumbersSources
Reaxys:8094719Reaxys
CAS:71135-22-3ChemIDplus
Citations