Dataset
![molecular Image]()
1H--13C heteronuclear multiple bond coherence (13C-1H HMBC)
Chemical Info
| InChI | InChI=1S/C7H12O4/c1-7(2,3-5(8)9)4-6(10)11/h3-4H2,1-2H3,(H,8,9)(H,10,11) |
|---|---|
| SMILES | OC(=O)CC(CC(=O)O)(C)C |
| InChI Key | DUHQIGLHYXLKAE-UHFFFAOYSA-N |
| Molecular Formula | C7H12O4 |
| Exact Mass | 160.168 g/mol |
Data and Resources
Metadata Information
| Field | Value |
|---|---|
| DOI | 10.14272/DUHQIGLHYXLKAE-UHFFFAOYSA-N/CHMO0001148 |
| License URL | |
| Source | https://www.chemotion-repository.net/inchikey/DUHQIGLHYXLKAE-UHFFFAOYSA-N/CHMO0001148 |
| Version | |
| Author | Grace Hunt |
| Maintainer | Chemotion Repository |
| Language | english |
| MetadataCreated | 2024-09-08T04:28:39.474193 |
| MetadataModified | 2024-09-08T04:28:39.474198 |
| MetadataPublished | 2024-08-09 |
| Field | Value |
|---|---|
| Measurement Technique | 1H–13C heteronuclear multiple bond coherence |
| Measurement Variables |
| Data-Source Molecule ID | Data-Source |
|---|---|
| ZINC000000388609 | ZINC |
| 104723 | Brenda |
| MTBLC68502 | Metabolights |
| HMDB0002441 | Human Metabolome Database |
| CB6413567 | ChemicalBook |
| SCHEMBL48109 | SureChEMBL |
| MCULE-3688310273 | Mcule |
| 68502 | ChEBI |
| TF8F62R475 | FDA SRS |
| PD124006 | ProbesDrugs |
| 20473996 | PubChem |
| 20984 | PubChem |
| 15171013 | PubChem: Thomson Pharma |
| 4839-46-7 | ACToR |
| 504986 | eMolecules |
| CHEMBL1605317 | ChEMBL |
| HY-W008097 | MedChemExpress |
| 31025 | Brenda |
| DMGLUT | CCDC |
| J135.759J | Nikkaji |
| DTXSID9063617 | EPA CompTox Dashboard |
| LMFA01170086 | LipidMaps |
| The data in this table is sourced from UniChem at EBI. | |