CHEBI:31923 - novobiocic acid

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ChEBI Name novobiocic acid
ChEBI ID CHEBI:31923
Definition A hydroxycoumarin that is the aglycone of novobiocin.
Stars This entity has been manually annotated by the ChEBI Team.
Supplier Information
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Formula C22H21NO6
Net Charge 0
Average Mass 395.40520
Monoisotopic Mass 395.13689
InChI InChI=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)
InChIKey NMCFFEJWADWZTI-UHFFFAOYSA-N
SMILES CC(C)=CCc1cc(ccc1O)C(=O)Nc1c(O)c2ccc(O)c(C)c2oc1=O
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.
View more via ChEBI Ontology
ChEBI Ontology
Outgoing 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 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 Sources
N-(4,7-Dihydroxy-8-methyl-2-oxo-2H-1-benzopyran-3-yl)-4-hydroxy-3-(3-methyl-2-butenyl)benzamide ChemIDplus
Novobiocic acid KEGG COMPOUND
Manual Xref Database
C12474 KEGG COMPOUND
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Registry Numbers Types Sources
360687 Reaxys Registry Number Reaxys
485-23-4 CAS Registry Number ChemIDplus
Citations Waiting for Citations Types Sources
11216669 PubMed citation Europe PMC
12680772 PubMed citation Europe PMC
237214 PubMed citation Europe PMC
Last Modified
06 June 2013