Ochratoxin A
AlkaPlorer ID: AK308351
Synonym: N-[(5-Chloro-3,4-dihydro-8-hydroxy-3-methyl-1-oxo-1H-2-benzopyran-7-yl)carbonyl]phenylalanine
IUPAC Name: 2-[(5-chloro-8-hydroxy-3-methyl-1-oxo-3,4-dihydroisochromene-7-carbonyl)amino]-3-phenylpropanoic acid
Structure
SMILES: CC1CC2=C(Cl)C=C(C(O)=NC(CC3=CC=CC=C3)C(=O)O)C(O)=C2C(=O)O1
InChI: InChI=1S/C20H18ClNO6/c1-10-7-12-14(21)9-13(17(23)16(12)20(27)28-10)18(24)22-15(19(25)26)8-11-5-3-2-4-6-11/h2-6,9-10,15,23H,7-8H2,1H3,(H,22,24)(H,25,26)
InChIKey: RWQKHEORZBHNRI-UHFFFAOYSA-N
Source
Properties Information
Molecule Weight: 403.81800000000015
TPSA？: 116.42
MolLogP？: 3.1475000000000013
Number of H-Donors: 3
Number of H-Acceptors: 5
RingCount: 3
Activities Information
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