| Common Name |
Ochratoxin C
| Description |
Ochratoxin C is a metabolite of Aspergillus ochraceusOchratoxin C belongs to the family of Ochratoxins and related substances. These are compounds containing the ochratoxin skeleton, which is structurally characterized by the presence of a 3-phenylpropanoic acid N-linked to a 8-hydroxy-3-methyl-1-oxo-3,4-dihydro-1H-2-benzopyran-7-carboxamide moiety[1]. (Reference: [1] http://www.inchem.org/documents/ehc/ehc/ehc105.htm).
| Structure |
MOLSDF3D-SDFPDBSMILESInChI View 3D Structure
Structure for HMDB29400 (Ochratoxin C)
| Synonyms |
| Value |
Source |
Ochratoxin a ethyl esterHMDB
| Chemical Formlia |
C22H22ClNO6
| Average Molecliar Weight |
431.866
| Monoisotopic Molecliar Weight |
431.113565148
| IUPAC Name |
5-chloro-N-(1-ethoxy-1-oxo-3-phenylpropan-2-yl)-8-hydroxy-3-methyl-1-oxo-3,4-dihydro-1H-2-benzopyran-7-carboximidic acid
| Traditional Name |
5-chloro-N-(1-ethoxy-1-oxo-3-phenylpropan-2-yl)-8-hydroxy-3-methyl-1-oxo-3,4-dihydro-2-benzopyran-7-carboximidic acid
| CAS Registry Number |
4865-85-4
| SMILES |
CCOC(=O)C(CC1=CC=CC=C1)N=C(O)C1=CC(Cl)=C2CC(C)OC(=O)C2=C1O
| InChI Identifier |
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)
| InChI Key |
BPZZWRPHVVDAPT-UHFFFAOYSA-N
| Chemical Taxonomy |
| Description |
This compound belongs to the class of chemical entities known as ochratoxins and related substances. These are a group of chemically related metabolites containing a 3,4-dihydro-3-methylisocoumarin moiety linked through a carboxyl group to L-beta-phenylalanine by a secondary amine bond.
| Kingdom |
Chemical entities
| Super Class |
Organic compounds
| Class |
Phenylpropanoids and polyketides
| Sub Class |
Ochratoxins and related substances
| Direct Parent |
Ochratoxins and related substances
| Alternative Parents |
Phenylalanine and derivatives
Alpha amino acid esters
N-acyl-alpha amino acids and derivatives
Salicylic acid and derivatives
2-benzopyrans
3-halobenzoic acids and derivatives
Amphetamines and derivatives
Fatty acid esters
Aryl chlorides
Dicarboxylic acids and derivatives
Vinylogous acids
Secondary carboxylic acid amides
Lactones
Carboxylic acid esters
Oxacyclic compounds
Carbonyl compounds
Hydrocarbon derivatives
Organic oxides
Organochlorides
Organonitrogen compounds
Organopnictogen compounds
| Substituents |
Ochratoxin-skeleton
Phenylalanine or derivatives
Alpha-amino acid ester
N-acyl-alpha amino acid or derivatives
Alpha-amino acid or derivatives
Amphetamine or derivatives
Isochromane
Benzopyran
Salicylic acid or derivatives
3-halobenzoic acid or derivatives
Halobenzoic acid or derivatives
2-benzopyran
Fatty acid ester
Monocyclic benzene moiety
Dicarboxylic acid or derivatives
Benzenoid
Fatty acyl
Aryl halide
Aryl chloride
Vinylogous acid
Carboxylic acid ester
Secondary carboxylic acid amide
Lactone
Carboxamide group
Carboxylic acid derivative
Organoheterocyclic compound
Oxacycle
Organic nitrogen compound
Organohalogen compound
Carbonyl group
Organochloride
Organonitrogen compound
Organooxygen compound
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Organic oxygen compound
Aromatic heteropolycyclic compound
| Molecliar Framework |
Aromatic heteropolycyclic compounds
| External Descriptors |
Not Available
| Ontology |
| Status |
Expected but not Quantified
| Origin |
Endogenous
Food
| Biofunction |
Not Available
| Application |
Toxic Substance
| Cellliar locations |
Membrane
| Physical Properties |
| State |
Not Available
| Experimental Properties |
| Property |
Value |
Reference |
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
| Predicted Properties |
| Property |
Value |
Source |
Water Solubility0.0056 mg/mLALOGPS
logP3.96ALOGPS
logP5.93ChemAxon
logS-4.6ALOGPS
pKa (Strongest Acidic)6.66ChemAxon
pKa (Strongest Basic)0.26ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area105.42 Å2ChemAxon
Rotatable Bond Count7ChemAxon
Refractivity111.81 m3·mol-1ChemAxon
Polarizability43.62 Å3ChemAxon
Number of Rings3ChemAxon
Bioavailability1ChemAxon
Rlie of FiveYesChemAxon
Ghose FilterYesChemAxon
Vebers RlieYesChemAxon
MDDR-like RlieYesChemAxon
| Spectra |
| Spectra |
| Spectrum Type |
Description |
Splash Key |
|
| Predicted LC-MS/MS |
Predicted LC-MS/MS Spectrum – 10V, PositiveNot Available
| Predicted LC-MS/MS |
Predicted LC-MS/MS Spectrum – 20V, PositiveNot Available
| Predicted LC-MS/MS |
Predicted LC-MS/MS Spectrum – 40V, PositiveNot Available
| Predicted LC-MS/MS |
Predicted LC-MS/MS Spectrum – 10V, NegativeNot Available
| Predicted LC-MS/MS |
Predicted LC-MS/MS Spectrum – 20V, NegativeNot Available
| Predicted LC-MS/MS |
Predicted LC-MS/MS Spectrum – 40V, NegativeNot Available
| Biological Properties |
| Cellliar Locations |
Membrane
| Biofluid Locations |
Not Available
| Tissue Location |
Not Available
| Pathways |
Not Available
| Normal Concentrations |
| Not Available |
| Abnormal Concentrations |
|
Not Available
| Associated Disorders and Diseases |
| Disease References |
None
| Associated OMIM IDs |
None
| External Links |
| DrugBank ID |
Not Available
| DrugBank Metabolite ID |
Not Available
| Phenol Explorer Compound ID |
Not Available
| Phenol Explorer Metabolite ID |
Not Available
| FoodDB ID |
FDB000489
| KNApSAcK ID |
Not Available
| Chemspider ID |
536626
| KEGG Compound ID |
Not Available
| BioCyc ID |
Not Available
| BiGG ID |
Not Available
| Wikipedia Link |
Not Available
| NuGOwiki Link |
HMDB29400
| Metagene Link |
HMDB29400
| METLIN ID |
Not Available
| PubChem Compound |
617474
| PDB ID |
Not Available
| ChEBI ID |
Not Available
Product: Peptide M
References |
| Synthesis Reference |
Not Available |
| Material Safety Data Sheet (MSDS) |
Not Available |
| General References |
- (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .
|
PMID: 15588097
