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Ochratoxin C

CAT: 0013-GTR19193266-02Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19193266-02Size:5 mg
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Description
Ochratoxin C is a mycotoxin produced by Aspergillus ochraceus, used in research to study its toxicological mechanisms. It is applied in both in vitro and in vivo models to investigate nephrotoxicity, carcinogenicity, and food contamination.
CAS Number
4865-85-4
Field of Research
Infectious Disease & Virology
Smiles
CCOC (=O) [C@H] (Cc1ccccc1) NC (=O) c1cc (Cl) c2C[C@@H] (C) OC (=O) c2c1O
Molecular Formula
C22H22ClNO6
Molecular Weight
431.87
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

Ochratoxin C

Ochratoxin C is a phenylalanine derivative that is the ethyl ester of ochratoxin A. It has a role as a mycotoxin, an Aspergillus metabolite and a Penicillium metabolite. It is a phenylalanine derivative, a member of isochromanes and an alpha-amino acid ester. It is functionally related to an ochratoxin A.

CAS Number4865-85-4
PubChem CID20997
IUPAC Nameethyl (2S)-2-[[(3R)-5-chloro-8-hydroxy-3-methyl-1-oxo-3,4-dihydroisochromene-7-carbonyl]amino]-3-phenylpropanoate
Molecular FormulaC22H22ClNO6
Molecular Weight431.9
XLogP5.4
Topological Polar Surface Area102
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count6
Rotatable Bond Count7
Heavy Atom Count30
Formal Charge0
Complexity637
SMILES
CCOC(=O)[C@H](CC1=CC=CC=C1)NC(=O)C2=CC(=C3C[C@H](OC(=O)C3=C2O)C)Cl
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
Chemical Structure
2D Structure
2D structure of Ochratoxin C
CAS: 4865-85-4
CID: 20997
Formula: C22H22ClNO6
MW: 431.9
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight431.9
XLogP35.4
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count6
Rotatable Bond Count7
Exact Mass431.1135651
Monoisotopic Mass431.1135651
Topological Polar Surface Area102 Ų
Heavy Atom Count30
Formal Charge0
Complexity637
Isotope Atom Count0
Defined Atom Stereocenter Count2
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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