Dataset
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 |
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DOI | |
License URL | https://creativecommons.org/licenses/by-sa/4.0 |
Source | https://massbank.eu/MassBank/RecordDisplay?id=MSBNK-AAFC-AC000650 |
Version | |
Author | |
Maintainer | |
Language | |
MetadataCreated | 2024-01-11T09:23:42.925063 |
MetadataModified | 2024-01-11T09:23:43.109061 |
MetadataPublished | 2017-07-07 |
Field | Value |
---|---|
Measurement Technique | liquid chromatography-mass spectrometry |
Measurement Variables |
Data-Source Molecule ID | Data-Source |
---|---|
HY-N6779 | MedChemExpress |
95X2BV4W8R | FDA SRS |
74926 | Rhea |
50158841 | BindingDB |
DTXSID2021101 | EPA CompTox Dashboard |
DB15586 | DrugBank |
HMDB0034299 | Human Metabolome Database |
MTBLC74926 | Metabolights |
213005 | Brenda |
CB5780754 | ChemicalBook |
4696 | PubChem |
74926 | ChEBI |
60033108 | NMRShiftDB |
14772340 | PubChem: Thomson Pharma |
149-29-1 | ACToR |
SCHEMBL29056 | SureChEMBL |
PD019336 | ProbesDrugs |
J2.963G | Nikkaji |
CHEMBL294018 | ChEMBL |
C16748 | KEGG Ligand |
85197632 | PubChem: Drugs of the Future |
474222 | eMolecules |
The data in this table is sourced from UniChem at EBI. |