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CHEBI:31923 - novobiocic acid

Default Structure
ChEBI IDCHEBI:31923
ChEBI Namenovobiocic acid
Stars
DefinitionA hydroxycoumarin that is the aglycone of novobiocin.
Last Modified6 June 2013
DownloadsMolfile
FormulaC22H21NO6
Net Charge0
Average Mass395.411
Monoisotopic Mass395.13689
SMILESCC(C)=CCc1cc(C(=O)Nc2c(O)c3ccc(O)c(C)c3oc2=O)ccc1O
InChIInChI=1S/C22H21NO6/c1-11(2)4-5-13-10-14(6-8-17(13)25)21(27)23-18-19(26)15-7-9-16(24)12(3)20(15)29-22(18)28/h4,6-10,24-26H,5H2,1-3H3,(H,23,27)
InChIKeyNMCFFEJWADWZTI-UHFFFAOYSA-N
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)
novobiocic acid (CHEBI:31923) has role metabolite (CHEBI:25212)
novobiocic acid (CHEBI:31923) is a benzamides (CHEBI:22702)
novobiocic acid (CHEBI:31923) is a hydroxycoumarin (CHEBI:37912)
novobiocic acid (CHEBI:31923) is a polyphenol (CHEBI:26195)
novobiocic acid (CHEBI:31923) is conjugate acid of novobiocic acid(1−) (CHEBI:73953)
Incoming Relation(s)
novobiocic acid(1−) (CHEBI:73953) is conjugate base of novobiocic acid (CHEBI:31923)
IUPAC Name 
N-(4,7-dihydroxy-8-methyl-2-oxo-2H-chromen-3-yl)-4-hydroxy-3-(3-methylbut-2-en-1-yl)benzamide
Synonyms  Source
N-(4,7-Dihydroxy-8-methyl-2-oxo-2H-1-benzopyran-3-yl)-4-hydroxy-3-(3-methyl-2-butenyl)benzamideChemIDplus
Novobiocic acidKEGG COMPOUND
Manual XrefsDatabases
C12474KEGG COMPOUND
Registry NumbersSources
Reaxys:360687Reaxys
CAS:485-23-4KEGG COMPOUND
CAS:485-23-4ChemIDplus
Citations