Metabolomics Structure Database

MDLMOL SDF CSV TSV

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
RefMet Name:	Bilirubin
Synonyms:	[PubChem Synonyms]
Exact Mass:	584.2635 (neutral)    Calculate m/z: (Choose adduct) [M+H]+ [M+H-H2O]+ [M.]+ [M+2H]2+ [M+3H]3+ [M+4H]4+ [M+K]+ [M+2K]2+ [M-H+2K]+ [M+Na]+ [M+2Na]2+ [M-H+2Na]+ [M+Li]+ [M+2Li]2+ [M+NH4]+ [M-H]- [M-2H]2- [M-3H]3- [M-4H]4- [M+Cl]- [M+OAc]- [M+HCOO]- M(neutral)
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]
Massbank MS spectra:	View MS spectra
NP-MRD NMR spectra:	View NMR spectra
SMILES:	C=CC1=C(C)C(=O)N/C/1=Cc1c(C)c(CCC(=O)O)c(Cc2c(CCC(=O)O)c(C)c(/C=C/C(=C(C=C)C(=O)N3)C)[nH]2)[nH]1
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

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
NP-MRD ID(NMR):	NP0000301
EPA CompTox DB:	DTXCID20210821
Plant Metabolite Hub(Pmhub):	MS000000291

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