Dataset
![molecular Image]()
Isoleucine
Chemical Info
| InChI | InChI=1S/C6H13NO2/c1-3-4(2)5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9) |
|---|---|
| SMILES | CCC(C)C(C(=O)O)N |
| InChI Key | AGPKZVBTJJNPAG-UHFFFAOYSA-N |
| Molecular Formula | C6H13NO2 |
| Exact Mass | 131.095 g/mol |
Data and Resources
Metadata Information
| Field | Value |
|---|---|
| DOI | |
| License URL | https://creativecommons.org/licenses/by/4.0 |
| Source | https://massbank.eu/MassBank/RecordDisplay?id=MSBNK-Athens_Univ-AU515307 |
| Version | |
| Author | |
| Maintainer | |
| Language | |
| MetadataCreated | 2024-01-11T09:50:14.074986 |
| MetadataModified | 2025-02-08T19:03:48.324906 |
| MetadataPublished | 2016-02-26 |
| Field | Value |
|---|---|
| Measurement Technique | liquid chromatography-mass spectrometry |
| Measurement Variables |
| Data-Source Molecule ID | Data-Source |
|---|---|
| 791 | PubChem |
| 57397079 | PubChem |
| PD055165 | ProbesDrugs |
| 38264 | ChEBI |
| 15170676 | PubChem: Thomson Pharma |
| 443-79-8 | ACToR |
| 73-32-5 | ACToR |
| 198412-80-5 | ACToR |
| 495885 | eMolecules |
| 112045 | Brenda |
| 29968 | Brenda |
| HMDB0033923 | Human Metabolome Database |
| 47886 | Brenda |
| 126067 | Brenda |
| CB1452310 | ChemicalBook |
| 16081 | Brenda |
| SCHEMBL8868 | SureChEMBL |
| 10016958 | NMRShiftDB |
| MCULE-9861955295 | Mcule |
| J1.283A | Nikkaji |
| DLILEU | CCDC |
| C16434 | KEGG Ligand |
| The data in this table is sourced from UniChem at EBI. | |