Dataset
![molecular Image]()
correlation spectroscopy (COSY)
Chemical Info
| InChI | InChI=1S/C18H16O3/c1-2-13(12-8-4-3-5-9-12)16-17(19)14-10-6-7-11-15(14)21-18(16)20/h3-11,13,19H,2H2,1H3 |
|---|---|
| SMILES | CCC(c1c(=O)oc2c(c1O)cccc2)c1ccccc1 |
| InChI Key | DQDAYGNAKTZFIW-UHFFFAOYSA-N |
| Molecular Formula | C18H16O3 |
| Exact Mass | 280.318 g/mol |
Data and Resources
Metadata Information
| Field | Value |
|---|---|
| DOI | 10.14272/DQDAYGNAKTZFIW-UHFFFAOYSA-N/CHMO0000599 |
| License URL | |
| Source | https://www.chemotion-repository.net/inchikey/DQDAYGNAKTZFIW-UHFFFAOYSA-N/CHMO0000599 |
| Version | |
| Author | Simone Gräßle |
| Maintainer | Chemotion Repository |
| Language | english |
| MetadataCreated | 2025-02-04T13:30:43.590171 |
| MetadataModified | 2025-02-05T14:33:38.852884 |
| MetadataPublished | 2025-01-30 |
| Field | Value |
|---|---|
| Measurement Technique | correlation spectroscopy |
| Measurement Variables |
| Data-Source Molecule ID | Data-Source |
|---|---|
| PHENPROCOUMON | clinicaltrials |
| PHENPROCOUMON | rxnorm |
| LIQUAMAR | clinicaltrials |
| 768 | BindingDB |
| 2138 | DrugCentral |
| 6839 | Guide to Pharmacology |
| J5.733I | Nikkaji |
| HY-A0145 | MedChemExpress |
| Q08SIO485D | FDA SRS |
| DTXSID5023459 | EPA CompTox Dashboard |
| 50438 | ChEBI |
| CHEMBL1465 | ChEMBL |
| 54680692 | PubChem |
| PD009625 | ProbesDrugs |
| DB00946 | DrugBank |
| SCHEMBL43031 | SureChEMBL |
| 14848717 | PubChem: Thomson Pharma |
| 435-97-2 | ACToR |
| LSM-45746 | LINCS |
| HMDB0015081 | Human Metabolome Database |
| 108254 | Brenda |
| 36316 | Brenda |
| CB1295890 | ChemicalBook |
| The data in this table is sourced from UniChem at EBI. | |