Ochratoxin A1
AlkaPlorer ID: AK110768
Synonym: None
IUPAC Name: 2,3,4-trihydroxybutyl (2R)-2-[[(3S)-5-chloro-8-hydroxy-3-methyl-1-oxo-3,4-dihydroisochromene-7-carbonyl]amino]-3-phenylpropanoate
Structure
SMILES: C[C@H]1CC2=C(Cl)C=C(C(O)=N[C@H](CC3=CC=CC=C3)C(=O)OCC(O)C(O)CO)C(O)=C2C(=O)O1
InChI: InChI=1S/C24H26ClNO9/c1-12-7-14-16(25)9-15(21(30)20(14)24(33)35-12)22(31)26-17(8-13-5-3-2-4-6-13)23(32)34-11-19(29)18(28)10-27/h2-6,9,12,17-19,27-30H,7-8,10-11H2,1H3,(H,26,31)/t12-,17+,18?,19?/m0/s1
InChIKey: VMQAPVWHIUVGBG-LUNZSTNZSA-N
Source
| Species | Genus | Family | Order | Class | Phylum | Kingdom | Domain |
|---|---|---|---|---|---|---|---|
| Aspergillus ochraceopetaliformis | Aspergillus | Aspergillaceae | Eurotiales | Eurotiomycetes | Ascomycota | Fungi | Eukaryota |
Properties Information
Molecule Weight: 507.9230000000003
TPSA？: 166.11
MolLogP？: 1.3201999999999992
Number of H-Donors: 5
Number of H-Acceptors: 9
RingCount: 3
Activities Information
| Organism | Target Name | Standard Type | Standard Value | Standard Units | doi |
|---|