Dataset
![molecular Image]()
1H--13C heteronuclear multiple bond coherence (13C-1H HMBC)
Chemical Info
| InChI | InChI=1S/C5H4O2/c6-4-5-2-1-3-7-5/h1-4H |
|---|---|
| SMILES | O=Cc1ccco1 |
| InChI Key | HYBBIBNJHNGZAN-UHFFFAOYSA-N |
| Molecular Formula | C5H4O2 |
| Exact Mass | 96.084 g/mol |
Data and Resources
Metadata Information
| Field | Value |
|---|---|
| DOI | 10.14272/HYBBIBNJHNGZAN-UHFFFAOYSA-N/CHMO0001148 |
| License URL | |
| Source | https://www.chemotion-repository.net/inchikey/HYBBIBNJHNGZAN-UHFFFAOYSA-N/CHMO0001148 |
| Version | |
| Author | Sylvia Vanderheiden-Schroen |
| Maintainer | Chemotion Repository |
| Language | english |
| MetadataCreated | 2024-09-08T03:56:51.928956 |
| MetadataModified | 2024-09-08T03:56:51.928961 |
| MetadataPublished | 2024-07-01 |
| Field | Value |
|---|---|
| Measurement Technique | 1H–13C heteronuclear multiple bond coherence |
| Measurement Variables |
| Data-Source Molecule ID | Data-Source |
|---|---|
| CHEMBL189362 | ChEMBL |
| C14279 | KEGG Ligand |
| FU2 | PDBe |
| 486493 | eMolecules |
| 50486229 | BindingDB |
| ZINC000003861345 | ZINC |
| DTXSID1020647 | EPA CompTox Dashboard |
| 91034 | Brenda |
| MCULE-5757882837 | Mcule |
| 15140934 | PubChem: Thomson Pharma |
| CB9182277 | ChemicalBook |
| HMDB0032914 | Human Metabolome Database |
| 6118 | Brenda |
| 148305 | Brenda |
| 106107 | Brenda |
| 49066 | Brenda |
| 140092 | Brenda |
| 32223 | Brenda |
| 95728 | Brenda |
| 5969 | Brenda |
| 11498 | Brenda |
| MTBLC34768 | Metabolights |
| 20597 | Brenda |
| 123759 | Brenda |
| 21604 | Brenda |
| J3.981K | Nikkaji |
| SCHEMBL20439 | SureChEMBL |
| 34768 | ChEBI |
| 10008658 | NMRShiftDB |
| ZOGQEU | CCDC |
| 7362 | PubChem |
| DB16856 | DrugBank |
| DJ1HGI319P | FDA SRS |
| 98-01-1 | ACToR |
| PD124142 | ProbesDrugs |
| The data in this table is sourced from UniChem at EBI. | |