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> Main
CHEBI:85142 - methyl nogalonate
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ChEBI Name
methyl nogalonate
ChEBI ID
CHEBI:85142
Definition
The methyl ester of nogalonic acid.
Stars
This entity has been manually annotated by the ChEBI Team.
Secondary ChEBI IDs
CHEBI:31916
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Formula
C21H16O8
Net Charge
0
Average Mass
396.34690
Monoisotopic Mass
396.08452
InChI
InChI=1S/C21H16O8/c1-
9(22)
6-
14(24)
16-
10(8-
15(25)
29-
2)
7-
12-
18(20(16)
27)
21(28)
17-
11(19(12)
26)
4-
3-
5-
13(17)
23/h3-
5,7,23,27H,6,8H2,1-
2H3
InChIKey
QBPKMZSXGLNWOB-UHFFFAOYSA-N
SMILES
COC(=O)Cc1cc2C(=O)c3cccc(O)c3C(=O)c2c(O)c1C(=O)CC(C)=O
ChEBI Ontology
Outgoing
methyl nogalonate (
CHEBI:85142
)
has functional parent
nogalonic acid (
CHEBI:31915
)
methyl nogalonate (
CHEBI:85142
)
is a
dihydroxyanthraquinone (
CHEBI:37484
)
methyl nogalonate (
CHEBI:85142
)
is a
methyl ester (
CHEBI:25248
)
methyl nogalonate (
CHEBI:85142
)
is a
polyketide (
CHEBI:26188
)
methyl nogalonate (
CHEBI:85142
)
is a
polyphenol (
CHEBI:26195
)
methyl nogalonate (
CHEBI:85142
)
is conjugate acid of
methyl nogalonate(1−) (
CHEBI:84345
)
Incoming
methyl nogalonate(1−) (
CHEBI:84345
)
is conjugate base of
methyl nogalonate (
CHEBI:85142
)
IUPAC Name
methyl (3-acetoacetyl-4,5-dihydroxy-9,10-dioxo-9,10-dihydroanthracen-2-yl)acetate
Synonym
Source
nogalonic acid methyl ester
ChEBI
Manual Xrefs
Databases
C12415
KEGG COMPOUND
CPD-15806
MetaCyc
View more database links
Citations
Types
Sources
15071504
PubMed citation
Europe PMC
16414075
PubMed citation
Europe PMC
Last Modified
14 January 2020