Dataset
Ochratoxin A
Chemical Info
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 |
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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 |
InChI Key | RWQKHEORZBHNRI-BMIGLBTASA-N |
Molecular Formula | C20H18ClNO6 |
Exact Mass | 403.082 g/mol |
Data and Resources
Metadata Information
Field | Value |
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DOI | |
License URL | https://creativecommons.org/licenses/by-sa/4.0 |
Source | https://massbank.eu/MassBank/RecordDisplay?id=MSBNK-AAFC-AC000206 |
Version | |
Author | |
Maintainer | |
Language | |
MetadataCreated | 2024-01-11T09:24:22.887395 |
MetadataModified | 2024-01-11T09:24:23.023758 |
MetadataPublished | 2017-07-07 |
Field | Value |
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Measurement Technique | liquid chromatography-mass spectrometry |
Measurement Variables |
Data-Source Molecule ID | Data-Source |
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CHEMBL589366 | ChEMBL |
7719 | ChEBI |
C09955 | KEGG Ligand |
499362 | eMolecules |
26757802 | eMolecules |
97U | PDBe |
442530 | PubChem |
PD019288 | ProbesDrugs |
16490396 | PubChem: Thomson Pharma |
LSM-5521 | LINCS |
303-47-9 | ACToR |
1779SX6LUY | FDA SRS |
J1.519I | Nikkaji |
10119420 | NMRShiftDB |
JAZDUJ | CCDC |
4672 | Guide to Pharmacology |
SCHEMBL15105 | SureChEMBL |
HMDB0029399 | Human Metabolome Database |
MTBLC7719 | Metabolights |
ZINC000003861782 | ZINC |
229736 | Brenda |
DTXSID7021073 | EPA CompTox Dashboard |
229737 | Brenda |
50485598 | BindingDB |
MCULE-3363875457 | Mcule |
The data in this table is sourced from UniChem at EBI. |