Metabolomics Structure Database

 
MW REGNO: 37047
Common Name:Bilirubin
Systematic Name:3-(2-{[3-(2-carboxyethyl)-5-{[(2Z)-4-ethenyl-3-methyl-5-oxo-2,5-dihydro-1H-pyrrol-2-ylidene]methyl}-4-methyl-1H-pyrrol-2-yl]methyl}-5-{[(2Z)-3-ethenyl-4-methyl-5-oxo-2,5-dihydro-1H-pyrrol-2-ylidene]methyl}-4-methyl-1H-pyrrol-3-yl)propanoic acid
Synonyms: [PubChem Synonyms]
Exact Mass:
584.2635 (neutral)    Calculate m/z:
Formula:C33H36N4O6
InChIKey:BPYKTIZUTYGOLE-IFADSCNNSA-N
ClassyFire superclass:Organoheterocyclic compounds [C0000002]
ClassyFire class:Tetrapyrroles and derivatives [C0001455]
ClassyFire subclass:Bilirubins [C0001593]
ClassyFire direct parent:Bilirubins [C0001593]
MoNA MS spectra:View spectra
Studies:Available studies

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External database links:

PubChem CID:5280352
CHEBI ID:16990
HMDB ID:HMDB0000054
KEGG ID:C00486
Chemspider ID:4444055
METLIN ID:81
BMRB ID:bmse000627
MetaCyc ID:BILIRUBIN
EPA CompTox DB:DTXCID20210821

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

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