Metabolomics Structure Database
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| MW REGNO: | 57110 |
| Common Name: | (-)-citrinin |
| Systematic Name: | (3R,4S)-8-hydroxy-3,4,5-trimethyl-6-oxo-4,6-dihydro-3H-isochromene-7-carboxylic acid |
| RefMet Name: | Citrinin |
| Synonyms: | (3R,4S)-4,6-dihydro-8-hydroxy-3,4,5-trimethyl-6-oxo-3H-2-benzopyran-7-carboxylic acid; (3R-trans)-4,6-dihydro-8-hydroxy-3,4,5-trimethyl-6-oxo-3H-2-benzopyran-7-carboxylic acid; 3H-2-Benzopyran-7-carboxylic acid, 4,6-dihydro-8-hydroxy-3,4,5-trimethyl-6-oxo-,(3R,4S)-; citrinin [PubChem Synonyms] |
| Exact Mass: | |
| Formula: | C13H14O5 |
| InChIKey: | CQIUKKVOEOPUDV-IYSWYEEDSA-N |
| ClassyFire superclass: | Organoheterocyclic compounds [C0000002] |
| ClassyFire class: | Benzopyrans [C0000123] |
| ClassyFire subclass: | Benzopyrans [C0000123] |
| ClassyFire direct parent: | Aliphatic heteropolycyclic compounds |
| MoNA MS spectra: | View MS spectra |
| SMILES: | C[C@@H]1[C@@H](C)OC=C2C1=C(C)C(=O)C(=C2O)C(=O)O |
| Studies: | Available studies (via RefMet name) |
Select appropriate tab below to view additional details:
External database links:
| PubChem CID: | 54680783 |
| CHEBI ID: | 48707 |
| HMDB ID: | HMDB0041857 |
| KEGG ID: | C16765 |
| Plant Metabolite Hub(Pmhub): | MS000012865 |
References
LIPID MAPS classification: "Update of the LIPID MAPS comprehensive classification system for lipids", Fahy E, Subramaniam S, Murphy RC, Nishijima M, Raetz CR, Shimizu T, Spener F, van Meer G, Wakelam MJ, and Dennis EA, J. Lipid Res. (2009) 50: S9-S14. DOI: 10.1194/jlr.R800095-JLR200 ClassyFire classification: "ClassyFire: automated chemical classification with a comprehensive, computable taxonomy", Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS, J. Cheminformatics (2016) 8:61. DOI: 10.1186/s13321-016-0174-y
