Dataset
![molecular Image]()
1H--1H correlation spectroscopy (1H-1H COSY)
Chemical Info
| InChI | InChI=1S/C7H6O3/c8-4-5-1-2-6(9)7(10)3-5/h1-4,9-10H |
|---|---|
| SMILES | O=Cc1ccc(c(c1)O)O |
| InChI Key | IBGBGRVKPALMCQ-UHFFFAOYSA-N |
| Molecular Formula | C7H6O3 |
| Exact Mass | 138.121 g/mol |
Data and Resources
Metadata Information
| Field | Value |
|---|---|
| DOI | 10.14272/IBGBGRVKPALMCQ-UHFFFAOYSA-N/CHMO0001150 |
| License URL | |
| Source | https://www.chemotion-repository.net/inchikey/IBGBGRVKPALMCQ-UHFFFAOYSA-N/CHMO0001150 |
| Version | |
| Author | Grace Hunt |
| Maintainer | Chemotion Repository |
| Language | english |
| MetadataCreated | 2024-09-08T04:27:10.062221 |
| MetadataModified | 2024-09-08T04:27:10.062225 |
| MetadataPublished | 2024-08-07 |
| Field | Value |
|---|---|
| Measurement Technique | 1H–1H correlation spectroscopy |
| Measurement Variables |
| Data-Source Molecule ID | Data-Source |
|---|---|
| MASBUD | CCDC |
| J5.647B | Nikkaji |
| 20112325 | NMRShiftDB |
| MCULE-8201140117 | Mcule |
| 8768 | PubChem |
| 15321446 | PubChem: Thomson Pharma |
| PD071988 | ProbesDrugs |
| H6N | PDBe |
| 4PVP2HCH4T | FDA SRS |
| 139-85-5 | ACToR |
| SCHEMBL36350 | SureChEMBL |
| Protocatechuic aldehyde | Atlas |
| 125405 | Brenda |
| HMDB0059965 | Human Metabolome Database |
| CB7784165 | ChemicalBook |
| 50192743 | BindingDB |
| DB11268 | DrugBank |
| 50205 | Rhea |
| 91692 | Brenda |
| 3665 | Brenda |
| 2458 | Brenda |
| 136397 | Brenda |
| 4612 | DrugCentral |
| ZINC000000013245 | ZINC |
| DTXSID4074512 | EPA CompTox Dashboard |
| HY-N0295 | MedChemExpress |
| 2666 | Brenda |
| PROTOCATECHUALDEHYDE | rxnorm |
| C16700 | KEGG Ligand |
| 50205 | ChEBI |
| CHEMBL222021 | ChEMBL |
| 502521 | eMolecules |
| The data in this table is sourced from UniChem at EBI. | |