RefMet Compound Details

RefMet ID	RM0138966
MW structure	40888 (View MW Metabolite Database details)
RefMet name	Bilirubin glucuronide
Systematic name	(2S,3S,4S,5R,6R)-5-{[3-(2-{[3-(2-carboxyethyl)-5-{[(2Z)-3-ethenyl-4-methyl-5-oxo-2,5-dihydro-1H-pyrrol-2-ylidene]methyl}-4-methyl-1H-pyrrol-2-yl]methyl}-5-{[(2Z)-4-ethenyl-3-methyl-5-oxo-2,5-dihydro-1H-pyrrol-2-ylidene]methyl}-4-methyl-1H-pyrrol-3-yl)propanoyl]oxy}-3,4,6-trihydroxyoxane-2-carboxylic acid
SMILES	C=CC1=C(C)C(=O)N/C/1=C\c1c(C)c(CCC(=O)O)c(Cc2c(CCC(=O)O[C@@H]3[C@H]([C@@H]([C@@H](C(=O)O)O[C@H]3O)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	760.295573 (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	C39H44N4O12	View other entries in RefMet with this formula
InChI	InChI=1S/C39H44N4O12/c1-7-20-19(6)36(49)43-27(20)14-25-17(4)22(9-11-30(44)45)28(41-25)15-29-23(18(5)24(40-29)13-26-16(3)21(8-2)37( 50)42-26)10-12-31(46)54-35-33(48)32(47)34(38(51)52)55-39(35)53/h7-8,13-14,32-35,39-41,47-48,53H,1-2,9-12,15H2,3-6H3,(H,42,50)(H,43 ,49)(H,44,45)(H,51,52)/b26-13-,27-14-/t32-,33-,34-,35+,39+/m0/s1
InChIKey	NCZCFMOVDHRJII-VBORGTJOSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
Super Class	Organoheterocyclic compounds
Main Class	Bilirubins
Sub Class	Bilirubins
Pubchem CID	6438344
ChEBI ID	16427
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)

Table of KEGG reactions in human pathways involving Bilirubin glucuronide

Rxn ID	KEGG Reaction	Enzyme
R01383	UDP-glucuronate + ROH <=> UDP + beta-D-Glucuronoside	UDPglucuronate beta-D-glucuronosyltransferase (acceptor-unspecific)
R01478	H2O + beta-D-Glucuronoside <=> D-Glucuronate + Alcohol	beta-D-glucuronoside glucuronosohydrolase

Table of KEGG human pathways containing Bilirubin glucuronide

Pathway ID	Human Pathway	# of reactions
hsa00040	Pentose and glucuronate interconversions	2