Dataset
![molecular Image]()
Patulin
Chemical Info
| InChI | InChI=1S/C7H6O4/c8-6-3-4-5(11-6)1-2-10-7(4)9/h1,3,7,9H,2H2 |
|---|---|
| SMILES | C1C=C2C(=CC(=O)O2)C(O1)O |
| InChI Key | ZRWPUFFVAOMMNM-UHFFFAOYSA-N |
| Molecular Formula | C7H6O4 |
| Exact Mass | 154.027 g/mol |
Data and Resources
Metadata Information
| Field | Value |
|---|---|
| DOI | |
| License URL | https://creativecommons.org/licenses/by-sa/4.0 |
| Source | https://massbank.eu/MassBank/RecordDisplay?id=MSBNK-AAFC-AC000651 |
| Version | |
| Author | |
| Maintainer | |
| Language | |
| MetadataCreated | 2024-01-11T09:23:07.518786 |
| MetadataModified | 2025-02-08T18:41:28.453610 |
| MetadataPublished | 2017-07-07 |
| Field | Value |
|---|---|
| Measurement Technique | liquid chromatography-mass spectrometry |
| Measurement Variables |
| Data-Source Molecule ID | Data-Source |
|---|---|
| HMDB0034299 | Human Metabolome Database |
| MTBLC74926 | Metabolights |
| 213005 | Brenda |
| 74926 | ChEBI |
| 4696 | PubChem |
| 60033108 | NMRShiftDB |
| 14772340 | PubChem: Thomson Pharma |
| 149-29-1 | ACToR |
| SCHEMBL29056 | SureChEMBL |
| PD019336 | ProbesDrugs |
| 474222 | eMolecules |
| C16748 | KEGG Ligand |
| CHEMBL294018 | ChEMBL |
| 85197632 | PubChem: Drugs of the Future |
| CB5780754 | ChemicalBook |
| J2.963G | Nikkaji |
| HY-N6779 | MedChemExpress |
| 95X2BV4W8R | FDA SRS |
| 50158841 | BindingDB |
| 74926 | Rhea |
| DTXSID2021101 | EPA CompTox Dashboard |
| DB15586 | DrugBank |
| The data in this table is sourced from UniChem at EBI. | |