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Ochratoxin A methyl ester

  • Formula: C21H20ClNO6

  • Molecular weight: 417.80

  • Smiles: CC1CC2=C(C=C(C(=C2C(=O)O1)O)C(=O)NC(CC3=CC=CC=C3)C(=O)OC)Cl

  • Type: Ochratoxin

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Ochratoxin A methyl ester

Names
Structural Information
Physico-chemical Properties
ADME
Toxicity
Medical Chemistry
Fungi

Names

  • Mycotoxin name: Ochratoxin A methyl ester

  • First synonym: None

  • Synonyms: Ochratoxin A methyl ester,16281-44-0,UNII-416NR395EK,416NR395EK,DTXSID80936752,Alanine, N-((5-chloro-8-hydroxy-3-methyl-1-oxo-7-isochromanyl)carbonyl)-3-phenyl-, methyl ester, l-,L-Phenylalanine, N-(((3R)-5-chloro-3,4-dihydro-8-hydroxy-3-methyl-1-oxo-1H-2-benzopyran-7-yl)carbonyl)-, methyl ester,L-Phenylalanine, N-((5-chloro-3,4-dihydro-8-hydroxy-3-methyl-1-oxo-1H-2-benzopyran-7-yl)carbonyl)-, methyl ester, (R)-,methyl (2S)-2-[[(3R)-5-chloro-8-hydroxy-3-methyl-1-oxo-3,4-dihydroisochromene-7-carbonyl]amino]-3-phenylpropanoate,N-[(5-Chloro-3,4-dihydro-8-hydroxy-3-methyl-1-oxo-1H-2-benzopyran-7-yl)carbonyl]-L-phenylalanine met,DTXCID001365350,Q27258400

Identifiers / External links

Structure

  • Smiles: CC1CC2=C(C=C(C(=C2C(=O)O1)O)C(=O)NC(CC3=CC=CC=C3)C(=O)OC)Cl

  • Isomeric smiles: C[C@@H]1CC2=C(C=C(C(=C2C(=O)O1)O)C(=O)N[C@@H](CC3=CC=CC=C3)C(=O)OC)Cl

  • Inchi: InChI=1S/C21H20ClNO6/c1-11-8-13-15(22)10-14(18(24)17(13)21(27)29-11)19(25)23-16(20(26)28-2)9-12-6-4-3-5-7-12/h3-7,10-11,16,24H,8-9H2,1-2H3,(H,23,25)/t11-,16+/m1/s1

  • Inchikey: IHPSAIGCKPYNDR-BZNIZROVSA-N

  • 2D structure:

  • 3D structure:

Physico-chemical properties

  • Formula: C21H20ClNO6

  • Molecular weight: 417.80

  • Monoisotopic mass: 417.0979151

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