RefMet Compound Details

MW structure	37047 (View MW Metabolite Database details)
RefMet 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
SMILES	C=CC1=C(C)C(=O)N/C/1=C\c1c(C)c(CCC(=O)O)c(Cc2c(CCC(=O)O)c(C)c(/C=C\3/C(=C(C=C)C(=O)N3)C)[nH]2)[nH]1   Run Tanimoto similarity search (with similarity coefficient >=0.6)
Exact mass	584.263486 (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+2K-H]+ [M+Na]+ [M+2Na]2+ [M+2Na-H]+ [M+Li]+ [M+2Li]2+ [M+NH4]+ [M.CH3]+ [M+Ag]+ [M+H+CH3OH]+ [M+H+CH3CN]+ [M+H+2CH3CN]+ [M+Na+CH3CN]+ [M.NaFormate+H]+ [M.NH4Formate+H]+ [M.TMSi]+ [M.tBuDMSi]+ [M+H-Hexose]+ [M+H-EtnP]+ [M+H-SerP]+ [M-H]- [M-H-H2O]- [M-CH3]- [M-2H]2- [M-3H]3- [M-4H]4- [M+Cl]- [M+OAc]- [M+Na-2H]- [M+K-2H]- [M.Formate]- [M.NaFormate-H]- [M.NH4Formate-H]- [M.F]- [M-H-Ser]- [M.HF2]- M(neutral)    View other RefMet entries with this exact (neutral) mass:   +/- 0.05 amu   +/- 0.1 amu   +/- 0.2 amu   +/- 0.5 amu
Formula	C33H36N4O6	View other entries in RefMet with this formula
InChI	InChI=1S/C33H36N4O6/c1-7-20-19(6)32(42)37-27(20)14-25-18(5)23(10-12-31(40)41)29(35-25)15-28-22(9-11-30(38)39)17(4)24(34-28)13-26-1 6(3)21(8-2)33(43)36-26/h7-8,13-14,34-35H,1-2,9-12,15H2,3-6H3,(H,36,43)(H,37,42)(H,38,39)(H,40,41)/b26-13-,27-14-
InChIKey	BPYKTIZUTYGOLE-IFADSCNNSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
Super Class	Organoheterocyclic compounds
Main Class	Bilirubins
Sub Class	Bilirubins
Pubchem CID	5280352
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)

Table of KEGG reactions in human pathways involving Bilirubin

Rxn ID	KEGG Reaction	Enzyme
R02391	Bilirubin + NAD+ <=> Biliverdin + NADH + H+	Bilirubin:NAD+ oxidoreductase
R02393	Bilirubin + NADP+ <=> Biliverdin + NADPH + H+	Bilirubin:NADP+ oxidoreductase
R12481	Bilirubin + Oxidised coenzyme F420-(gamma-Glu)n <=> Biliverdin + Reduced coenzyme F420-(gamma-Glu)n	Bilirubin + Oxidised coenzyme F420-(gamma-Glu)n <=> Biliverdin + Reduced coenzyme F420-(gamma-Glu)n
R02389	2 UDP-glucuronate + Bilirubin <=> 2 UDP + Bilirubin beta-diglucuronide	UDPglucuronate beta-D-glucuronosyltransferase(acceptor-unspecific)

Table of KEGG human pathways containing Bilirubin

Pathway ID	Human Pathway	# of reactions
hsa01100	Metabolic pathways	3
hsa00860	Porphyrin metabolism	2
hsa00860	Porphyrin and chlorophyll metabolism	1