Dataset
![molecular Image]()
1H--13C heteronuclear multiple bond coherence (13C-1H HMBC)
Chemical Info
| InChI | InChI=1S/C4H8O/c1-3-4(2)5/h3H2,1-2H3 |
|---|---|
| SMILES | CCC(=O)C |
| InChI Key | ZWEHNKRNPOVVGH-UHFFFAOYSA-N |
| Molecular Formula | C4H8O |
| Exact Mass | 72.106 g/mol |
Data and Resources
Metadata Information
| Field | Value |
|---|---|
| DOI | 10.14272/ZWEHNKRNPOVVGH-UHFFFAOYSA-N/CHMO0001148 |
| License URL | |
| Source | https://www.chemotion-repository.net/inchikey/ZWEHNKRNPOVVGH-UHFFFAOYSA-N/CHMO0001148 |
| Version | |
| Author | Jana Barylko |
| Maintainer | Chemotion Repository |
| Language | english |
| MetadataCreated | 2024-09-08T04:21:35.754928 |
| MetadataModified | 2024-09-08T04:21:35.754934 |
| MetadataPublished | 2024-08-07 |
| Field | Value |
|---|---|
| Measurement Technique | 1H–13C heteronuclear multiple bond coherence |
| Measurement Variables |
| Data-Source Molecule ID | Data-Source |
|---|---|
| CHEMBL15849 | ChEMBL |
| C02845 | KEGG Ligand |
| 28398 | ChEBI |
| 475105 | eMolecules |
| 15218618 | PubChem: Thomson Pharma |
| 78-93-3 | ACToR |
| 6PT9KLV9IO | FDA SRS |
| PD160312 | ProbesDrugs |
| 135311-02-3 | ACToR |
| J1.960G | Nikkaji |
| 10009267 | NMRShiftDB |
| 6569 | PubChem |
| MCULE-8276670748 | Mcule |
| SCHEMBL1310 | SureChEMBL |
| LMFA12000043 | LipidMaps |
| ZINC000000901514 | ZINC |
| METHYLETHYL KETONE | rxnorm |
| DTXSID3021516 | EPA CompTox Dashboard |
| MTBLC28398 | Metabolights |
| 3330 | Brenda |
| HMDB0000474 | Human Metabolome Database |
| 44416 | Brenda |
| 3620 | Brenda |
| 108277 | Brenda |
| 20677 | Brenda |
| 1171 | Brenda |
| 28398 | Rhea |
| The data in this table is sourced from UniChem at EBI. | |