Dataset
![molecular Image]()
13C nuclear magnetic resonance spectroscopy (13C NMR)
Chemical Info
| InChI | InChI=1S/C8H10O/c1-7(9)8-5-3-2-4-6-8/h2-7,9H,1H3/t7-/m0/s1 |
|---|---|
| SMILES | C[C@@H](c1ccccc1)O |
| InChI Key | WAPNOHKVXSQRPX-ZETCQYMHSA-N |
| Molecular Formula | C8H10O |
| Exact Mass | 122.164 g/mol |
Data and Resources
Metadata Information
| Field | Value |
|---|---|
| DOI | 10.14272/WAPNOHKVXSQRPX-ZETCQYMHSA-N/CHMO0000595 |
| License URL | |
| Source | https://www.chemotion-repository.net/inchikey/WAPNOHKVXSQRPX-ZETCQYMHSA-N/CHMO0000595 |
| Version | |
| Author | Alex Johnson |
| Maintainer | Chemotion Repository |
| Language | english |
| MetadataCreated | 2024-09-08T04:27:24.174119 |
| MetadataModified | 2024-09-08T04:27:24.174125 |
| MetadataPublished | 2024-08-07 |
| Field | Value |
|---|---|
| Measurement Technique | 13C nuclear magnetic resonance spectroscopy |
| Measurement Variables |
| Data-Source Molecule ID | Data-Source |
|---|---|
| 49404 | Brenda |
| 69661 | Brenda |
| 107796 | Brenda |
| 16346 | Rhea |
| 215872 | Brenda |
| CB0744841 | ChemicalBook |
| ZINC000000896625 | ZINC |
| MTBLC16346 | Metabolights |
| 4333 | Brenda |
| 37889 | Brenda |
| SCHEMBL7144 | SureChEMBL |
| 443135 | PubChem |
| 60059998 | NMRShiftDB |
| 15194425 | PubChem: Thomson Pharma |
| 1445-91-6 | ACToR |
| PD054520 | ProbesDrugs |
| 476171 | eMolecules |
| 16346 | ChEBI |
| CHEMBL348446 | ChEMBL |
| SS1 | PDBe |
| C11348 | KEGG Ligand |
| HY-78093A | MedChemExpress |
| MCULE-9951781231 | Mcule |
| GURZUQ | CCDC |
| J56.778G | Nikkaji |
| DTXSID4073259 | EPA CompTox Dashboard |
| 233218 | Brenda |
| 2MIC4QLY2X | FDA SRS |
| The data in this table is sourced from UniChem at EBI. | |