Dataset
![molecular Image]()
2-Propene-1,2-dicarboxylic acid, Itaconic acid, Methylenebutanedioic acid, Propylenedicarboxylic acid, Itaconate, 3-Carboxy-3-butenoic Acid, Methylenesuccinic acid
Chemical Info
| InChI | InChI=1S/C5H6O4/c1-3(5(8)9)2-4(6)7/h1-2H2,(H,6,7)(H,8,9) |
|---|---|
| SMILES | C=C(CC(=O)O)C(=O)O |
| InChI Key | LVHBHZANLOWSRM-UHFFFAOYSA-N |
| Molecular Formula | C5H6O4 |
| Exact Mass | 130.099 g/mol |
Data and Resources
Metadata Information
| Field | Value |
|---|---|
| DOI | |
| License URL | https://creativecommons.org/licenses/by-nc/4.0 |
| Source | https://massbank.eu/MassBank/RecordDisplay?id=MSBNK-RIKEN_ReSpect-PS078101 |
| Version | |
| Author | |
| Maintainer | |
| Language | |
| MetadataCreated | 2024-01-11T21:11:35.221792 |
| MetadataModified | 2025-02-09T19:05:48.044720 |
| MetadataPublished | 2009-02-09 |
| Field | Value |
|---|---|
| Measurement Technique | liquid chromatography-mass spectrometry |
| Measurement Variables |
| Data-Source Molecule ID | Data-Source |
|---|---|
| CHEMBL359159 | ChEMBL |
| 30838 | ChEBI |
| C00490 | KEGG Ligand |
| 118343040 | PubChem |
| SCHEMBL17048957 | SureChEMBL |
| 6555 | Brenda |
| J38.149G | Nikkaji |
| ITN | PDBe |
| LMFA01170063 | LipidMaps |
| 50036216 | BindingDB |
| DTXSID2026608 | EPA CompTox Dashboard |
| ITACON | CCDC |
| HY-Y0520 | MedChemExpress |
| 811 | PubChem |
| PD144392 | ProbesDrugs |
| 15237768 | PubChem: Thomson Pharma |
| 97-65-4 | ACToR |
| 25119-64-6 | ACToR |
| Q4516562YH | FDA SRS |
| 524521 | eMolecules |
| MCULE-5221256796 | Mcule |
| SCHEMBL21523 | SureChEMBL |
| 10008744 | NMRShiftDB |
| ZINC000000895261 | ZINC |
| CB8439347 | ChemicalBook |
| HMDB0002092 | Human Metabolome Database |
| 144426 | Brenda |
| 15803 | Brenda |
| 1978 | Brenda |
| 138593 | Brenda |
| 30183 | Brenda |
| MTBLC30838 | Metabolights |
| The data in this table is sourced from UniChem at EBI. | |