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InChI=1S/CH4O/c1-2/h2H,1H3
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ChEBI
> Main
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.
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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-
2
H
-
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
View more database links
Registry Numbers
Types
Sources
360687
Reaxys Registry Number
Reaxys
485-23-4
CAS Registry Number
ChemIDplus
Citations
Types
Sources
11216669
PubMed citation
Europe PMC
12680772
PubMed citation
Europe PMC
237214
PubMed citation
Europe PMC
Last Modified
06 June 2013