Compounds
| ID | Spectrum Quality | Annotated Name |
|---|---|---|
| CCMSLIB00010111648 | Gold | 3 |
| CCMSLIB00010111649 | Gold | 3 |
| CCMSLIB00010111650 | Gold | 3 |
| CCMSLIB00010122982 | Gold | 3 |
| CCMSLIB00010122983 | Gold | 3 |
| CCMSLIB00010122984 | Gold | 3 |
| CCMSLIB00005727086 | Gold | 3 |
| CCMSLIB00005727757 | Gold | 3 |
| CCMSLIB00005727767 | Gold | 3 |
| CCMSLIB00005727645 | Gold | 3 |
| CCMSLIB00005727118 | Gold | 3 |
| CCMSLIB00005727629 | Gold | 3 |
| CCMSLIB00005727127 | Gold | 3 |
| CCMSLIB00005727785 | Gold | 3 |
| CCMSLIB00005727084 | Gold | 3 |
| CCMSLIB00005727046 | Gold | 3 |
| CCMSLIB00005775447 | Gold | 3 |
| CCMSLIB00005773589 | Gold | 3 |
| CCMSLIB00005772393 | Gold | 3 |
| CCMSLIB00005773251 | Gold | 3 |
| CCMSLIB00005776608 | Gold | 3 |
| CCMSLIB00000855764 | Gold | 1!CCMSLIB00000855766 |
| CCMSLIB00005725544 | Gold | 3 |
| CCMSLIB00006718074 | Gold | 3 |
| CCMSLIB00003138899 | Gold | 3 |
| CCMSLIB00012127600 | Gold | 4 |
| CCMSLIB00009967397 | Gold | 4 |
| CCMSLIB00012137527 | Gold | 4 |
| CCMSLIB00009977324 | Gold | 4 |
COMPOUND NPA016066
PROPERTIES
| NPAID | NPA016066 |
|---|---|
| CLUSTER ID | 3329 |
| NODE ID | 2522 |
| NAME | Ochratoxin A |
| FORMULA | C20H18ClNO6 |
| MOLECULAR WEIGHT (Da) | 403.8180 |
| ACCURATE MASS (Da) | 403.0823 |
| ORIGIN ORGANISM TYPE | Fungus |
| ORIGIN GENUS | Aspergillus |
| ORIGIN SPECIES | ochraceus |
| InChIKey | RWQKHEORZBHNRI-BMIGLBTASA-N |
| 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)/t10-,15+/m1/s1 |
| SMILES | C[C@@H]1CC2=C(C=C(C(=C2C(=O)O1)O)C(=O)N[C@@H](CC3=CC=CC=C3)C(=O)O)Cl |
ORIGINAL ISOLATION REFERENCE
| CITATION | Van der Merwe, KJ; Steyn, PS; Fourie, L 1304. Mycotoxins. Part II. The constitution of ochratoxins A, B, and C, metabolites of Aspergillus ochraceus wilh Journal of the Chemical Society 1965 7083-7088. | ||
|---|---|---|---|
| DOI | 10.1039/jr9650007083 | PMID | - |
SYNTHESES
| CITATION 1 | Cramer B; Harrer H; Nakamura K; Uemura D; Humpf HU Total synthesis and cytotoxicity evaluation of all ochratoxin A stereoisomers. Bioorganic and Medicinal Chemistry 2010 18 (1) 343-7. DOI: 10.1016/j.bmc.2009.10.050 PMID: 19919898 | ||
|---|---|---|---|
