Dataset
![molecular Image]()
1H--1H correlation spectroscopy (1H-1H COSY)
Chemical Info
| InChI | InChI=1S/C7H6O3/c8-6-3-1-2-5(4-6)7(9)10/h1-4,8H,(H,9,10) |
|---|---|
| SMILES | Oc1cccc(c1)C(=O)O |
| InChI Key | IJFXRHURBJZNAO-UHFFFAOYSA-N |
| Molecular Formula | C7H6O3 |
| Exact Mass | 138.121 g/mol |
Data and Resources
Metadata Information
| Field | Value |
|---|---|
| DOI | 10.14272/IJFXRHURBJZNAO-UHFFFAOYSA-N/CHMO0001150 |
| License URL | |
| Source | https://www.chemotion-repository.net/inchikey/IJFXRHURBJZNAO-UHFFFAOYSA-N/CHMO0001150 |
| Version | |
| Author | Grace Hunt |
| Maintainer | Chemotion Repository |
| Language | english |
| MetadataCreated | 2024-09-08T04:26:42.262975 |
| MetadataModified | 2024-09-08T04:26:42.262981 |
| MetadataPublished | 2024-08-07 |
| Field | Value |
|---|---|
| Measurement Technique | 1H–1H correlation spectroscopy |
| Measurement Variables |
| Data-Source Molecule ID | Data-Source |
|---|---|
| 3HB | PDBe |
| C00587 | KEGG Ligand |
| CHEMBL65369 | ChEMBL |
| 519605 | eMolecules |
| ZINC000000388754 | ZINC |
| 50336491 | BindingDB |
| DTXSID6021610 | EPA CompTox Dashboard |
| HY-W004049 | MedChemExpress |
| 3970 | Brenda |
| 30764 | ChEBI |
| CB4854760 | ChemicalBook |
| HMDB0002466 | Human Metabolome Database |
| 43303 | Brenda |
| 13194 | Brenda |
| 1002 | Brenda |
| MTBLC30764 | Metabolights |
| J43.202D | Nikkaji |
| BIDLOP | CCDC |
| 10024829 | NMRShiftDB |
| MCULE-3607182166 | Mcule |
| 15219055 | PubChem: Thomson Pharma |
| SCHEMBL40078 | SureChEMBL |
| 10476-50-3 | ACToR |
| 99-06-9 | ACToR |
| 2ZFW40OJ7U | FDA SRS |
| PD144440 | ProbesDrugs |
| 7420 | PubChem |
| The data in this table is sourced from UniChem at EBI. | |