Metabolomics Structure Database
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MW REGNO: | 61787 |
Common Name: | Oxidized dinoflagellate luciferin |
Systematic Name: | (1S,2S,3S)-1-carboxy-3-(2-carboxyethyl)-12-ethyl-2,8,13,18-tetramethyl-17-vinyl-1,2,3,21-tetrahydro-5,7-ethanobilene-a-19(16H),5(1),5(2)-trione |
RefMet Name: | Oxidized dinoflagellate luciferin |
Synonyms: | (3S,4S,5E)-4-(2-carboxyethyl)-5-[2-({5-[(3-ethenyl-4-methyl-5-oxo-2,5-dihydro-1H-pyrrol-2-yl)methyl]-3-ethyl-4-methyl-1H-pyrrol-2-yl}methyl)-3-methyl-4,5-dioxo-4,5-dihydrocyclopenta[b]pyrrol-6(1H)-ylidene]-3-methyl-L-proline; oxidised dinoflagellate luciferin [PubChem Synonyms] |
Exact Mass: | |
Formula: | C33H38N4O7 |
InChIKey: | RHKAAOSSVJEZNU-LHYWXDRZSA-N |
ClassyFire superclass: | Organoheterocyclic compounds [C0000002] |
ClassyFire class: | Tetrapyrroles and derivatives [C0001455] |
ClassyFire subclass: | Tetrapyrroles and derivatives [C0001455] |
ClassyFire direct parent: | Aromatic heteropolycyclic compounds |
SMILES: | CCc1c(C)c(CC2C(=C(C)C(=O)N2)C=C)[nH]c1Cc1c(C)c2c(/c(=C/[C@@H](CCC(=O)O)[C@H](C)[C@@H](C(=O)O)N3)/c(=O)c2=O)[nH]1 |
Studies: | Available studies (via RefMet name) |
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External database links:
PubChem CID: | 51351713 |
CHEBI ID: | 61707 |
Plant Metabolite Hub(Pmhub): | MS000027372 |
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