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Ochratoxin B

CAT: 1410-M33065-02Size: 2 mgDry Ice: NoHazardous: No
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CAT#:1410-M33065-02Size:2 mg
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Description
Ochratoxin B is produced by a variety of Aspergillus and Penicillium species and is an analog of the mycotoxin Ochratoxin A, which can contaminate agricultural products.
CAS Number
4825-86-9
Stability
≥ 2 years
Purity
>98% (HPLC)
Weight
369.37
Molecular Formula
C20H19NO6
Notes
Research use only, not for human use.
Receptor
Endogenous Metabolite

Chemical Information

Ochratoxin B

Ochratoxin B is a phenylalanine derivative resulting from the formal condensation of the amino group of L-phenylalanine with the carboxy group of (3R)-8-hydroxy-3-methyl-1-oxo-3,4-dihydro-1H-2-benzopyran-7-carboxylic acid. Ochratoxin B differs from the more naturally abundant ochratoxin A in the absence of the dihydroisocoumarin chlorine atom. It has cytotoxic effects on kidney and liver cells in vitro but only minor effects in vivo, due to its rapid metabolism and excretion. It inhibits cell proliferation of human liver HepG2 cells at doses as low as 1 g/ ml but lacks the genotoxic activity of ochratoxin A, even at higher concentrations. It has a role as a mycotoxin, a calcium channel blocker, an Aspergillus metabolite and a Penicillium metabolite. It is a monocarboxylic acid, a phenylalanine derivative, a member of isochromanes and a N-acyl-L-phenylalanine. It is a conjugate acid of an ochratoxin B(1-).

CAS Number4825-86-9
PubChem CID20966
IUPAC Name(2S)-2-[[(3R)-8-hydroxy-3-methyl-1-oxo-3,4-dihydroisochromene-7-carbonyl]amino]-3-phenylpropanoic acid
Molecular FormulaC20H19NO6
Molecular Weight369.4
XLogP4.1
Topological Polar Surface Area113
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count6
Rotatable Bond Count5
Heavy Atom Count27
Formal Charge0
Complexity573
SMILES
C[C@@H]1CC2=C(C(=C(C=C2)C(=O)N[C@@H](CC3=CC=CC=C3)C(=O)O)O)C(=O)O1
InChI
InChI=1S/C20H19NO6/c1-11-9-13-7-8-14(17(22)16(13)20(26)27-11)18(23)21-15(19(24)25)10-12-5-3-2-4-6-12/h2-8,11,15,22H,9-10H2,1H3,(H,21,23)(H,24,25)/t11-,15+/m1/s1
InChIKey
DAEYIVCTQUFNTM-ABAIWWIYSA-N
Chemical Structure
2D Structure
2D structure of Ochratoxin B
CAS: 4825-86-9
CID: 20966
Formula: C20H19NO6
MW: 369.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight369.4
XLogP34.1
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count6
Rotatable Bond Count5
Exact Mass369.12123733
Monoisotopic Mass369.12123733
Topological Polar Surface Area113 Ų
Heavy Atom Count27
Formal Charge0
Complexity573
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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Alternative Products

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ALX-630-089-M001Ochratoxin A
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