Dataset
![molecular Image]()
1H--13C heteronuclear multiple bond coherence (13C-1H HMBC)
Chemical Info
| InChI | InChI=1S/C10H10O/c11-10-7-3-5-8-4-1-2-6-9(8)10/h1-2,4,6H,3,5,7H2 |
|---|---|
| SMILES | O=C1CCCc2c1cccc2 |
| InChI Key | XHLHPRDBBAGVEG-UHFFFAOYSA-N |
| Molecular Formula | C10H10O |
| Exact Mass | 146.186 g/mol |
Data and Resources
Metadata Information
| Field | Value |
|---|---|
| DOI | 10.14272/XHLHPRDBBAGVEG-UHFFFAOYSA-N/CHMO0001148 |
| License URL | |
| Source | https://www.chemotion-repository.net/inchikey/XHLHPRDBBAGVEG-UHFFFAOYSA-N/CHMO0001148 |
| Version | |
| Author | Alex Johnson |
| Maintainer | Chemotion Repository |
| Language | english |
| MetadataCreated | 2024-09-08T04:20:08.617077 |
| MetadataModified | 2024-09-08T04:20:08.617083 |
| MetadataPublished | 2024-08-06 |
| Field | Value |
|---|---|
| Measurement Technique | 1H–13C heteronuclear multiple bond coherence |
| Measurement Variables |
| Data-Source Molecule ID | Data-Source |
|---|---|
| CHEMBL193373 | ChEMBL |
| 532132 | eMolecules |
| 7745 | Brenda |
| 176004 | Brenda |
| 204281 | Brenda |
| 21444 | Brenda |
| 175031 | Brenda |
| CB7357499 | ChemicalBook |
| CB7903647 | ChemicalBook |
| 48392 | Brenda |
| 51336 | Brenda |
| DTXSID2027175 | EPA CompTox Dashboard |
| 50159254 | BindingDB |
| ZINC000003860775 | ZINC |
| 6VT52A15HY | FDA SRS |
| SCHEMBL44545 | SureChEMBL |
| 29059-07-2 | ACToR |
| 15146807 | PubChem: Thomson Pharma |
| 529-34-0 | ACToR |
| 14916116 | PubChem: Thomson Pharma |
| 10724 | PubChem |
| MCULE-2380271774 | Mcule |
| HMDB0248243 | Human Metabolome Database |
| J6.684B | Nikkaji |
| PASHEX | CCDC |
| 10008887 | NMRShiftDB |
| The data in this table is sourced from UniChem at EBI. | |