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> Main
CHEBI:141525 - ochratoxin C
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ChEBI Ontology
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ChEBI Name
ochratoxin C
ChEBI ID
CHEBI:141525
Definition
A phenylalanine derivative that is the ethyl ester of ochratoxin A.
Stars
This entity has been manually annotated by the ChEBI Team.
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Formula
C22H22ClNO6
Net Charge
0
Average Mass
431.867
Monoisotopic Mass
431.11357
InChI
InChI=1S/C22H22ClNO6/c1-
3-
29-
21(27)
17(10-
13-
7-
5-
4-
6-
8-
13)
24-
20(26)
15-
11-
16(23)
14-
9-
12(2)
30-
22(28)
18(14)
19(15)
25/h4-
8,11-
12,17,25H,3,9-
10H2,1-
2H3,(H,24,26)
/t12-
,17+/m1/s1
InChIKey
BPZZWRPHVVDAPT-PXAZEXFGSA-N
SMILES
C1=CC=CC=C1C[C@@H](C(=O)OCC)NC(=O)C2=CC(=C3C(=C2O)C(O[C@@H](C3)C)=O)Cl
Roles Classification
Biological Role
(s):
Aspergillus metabolite
Any fungal metabolite produced during a metabolic reaction in the mould,
Aspergillus
.
Penicillium metabolite
Any fungal metabolite produced during a metabolic reaction in
Penicillium
.
mycotoxin
Poisonous substance produced by fungi.
View more via ChEBI Ontology
ChEBI Ontology
Outgoing
ochratoxin C (
CHEBI:141525
)
has functional parent
ochratoxin A (
CHEBI:7719
)
ochratoxin C (
CHEBI:141525
)
has role
Aspergillus
metabolite (
CHEBI:76956
)
ochratoxin C (
CHEBI:141525
)
has role
Penicillium
metabolite (
CHEBI:76964
)
ochratoxin C (
CHEBI:141525
)
has role
mycotoxin (
CHEBI:25442
)
ochratoxin C (
CHEBI:141525
)
is a
α-amino acid ester (
CHEBI:46874
)
ochratoxin C (
CHEBI:141525
)
is a
isochromanes (
CHEBI:38762
)
ochratoxin C (
CHEBI:141525
)
is a
phenylalanine derivative (
CHEBI:25985
)
IUPAC Name
ethyl
N
-
[(3
R
)-
5-
chloro-
8-
hydroxy-
3-
methyl-
1-
oxo-
3,4-
dihydro-
1
H
-
2-
benzopyran-
7-
carbonyl]-
L
-
phenylalaninate
Synonyms
Sources
ethyl (2
S
)-
2-
{[(3
R
)-
5-
chloro-
8-
hydroxy-
3-
methyl-
1-
oxo-
3,4-
dihydro-
1
H
-
2-
benzopyran-
7-
carbonyl]amino}-
3-
phenylpropanoate
IUPAC
ethyl
N
-
{[(3
R
)-
5-
chloro-
8-
hydroxy-
3-
methyl-
1-
oxo-
3,4-
dihydro-
1
H
-
isochromen-
7-
yl]carbonyl}-
L
-
phenylalaninate
IUPAC
Ochratoxin A ethyl ester
ChemIDplus
OTC
ChEBI
Registry Number
Type
Source
4865-85-4
CAS Registry Number
ChemIDplus
Citations
Types
Sources
23604760
PubMed citation
Europe PMC
23606156
PubMed citation
Europe PMC
28535353
PubMed citation
Europe PMC
29428592
PubMed citation
Europe PMC
29950703
PubMed citation
Europe PMC
33338836
PubMed citation
Europe PMC
6476830
PubMed citation
Europe PMC
Last Modified
15 February 2021