RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet ID	RM0030049
RefMet name	D-Urobilinogen
Systematic name	3-(2-{[3-(2-carboxyethyl)-5-[(4-ethenyl-3-methyl-5-oxo-2,5-dihydro-1H-pyrrol-2-yl)methyl]-4-methyl-1H-pyrrol-2-yl]methyl}-5-[(3-ethyl-4-methyl-5-oxo-2,5-dihydro-1H-pyrrol-2-yl)methyl]-4-methyl-1H-pyrrol-3-yl)propanoic acid
Synonyms	PubChem Synonyms
Exact mass	590.310436 (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	C33H42N4O6	View other entries in RefMet with this formula
Molecular descriptors
Molfile	38481 (Download molfile/View MW Metabolite Database details)
InChI	InChI=1S/C33H42N4O6/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/h8,26-27,34-35H,2,7,9-15H2,1,3-6H3,(H,36,43)(H,37,42)(H,38,39)(H,40,41)
InChIKey	KSQFFJKKJAEKTB-UHFFFAOYSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
SMILES	CCC1=C(C)C(=O)NC1Cc1c(C)c(CCC(=O)O)c(Cc2c(CCC(=O)O)c(C)c(CC3C(=C(C=C)C(=O)N3)C)[nH]2)[nH]1 Run Tanimoto similarity search (with similarity coefficient >=0.6)
Chemical/Biochemical Classification
Super Class	Organoheterocyclic compounds
Main Class	Bilirubins
Sub Class	Bilirubins
Distribution of D-Urobilinogen in NMDR studies
Species	Plot Species distribution
Sample source	Plot Sample source(tissue) distribution
Platform	Platform (MS/NMR) used for detection
Chromatography	Chromatography methods used for detection
Studies	NMDR Studies reporting D-Urobilinogen
External Links
Pubchem CID	440784
ChEBI ID	4260
KEGG ID	C05791
HMDB ID	HMDB0004158
Chemspider ID	389649
EPA CompTox	DTXCID50813228
Structural annotation level
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)

Table of KEGG reactions in human pathways involving D-Urobilinogen

Rxn ID	KEGG Reaction	Enzyme
R04979	Bilirubin beta-diglucuronide + 2 H2O + 3 Reduced acceptor <=> D-Urobilinogen + 2 D-Glucuronate + 3 Acceptor	Bilirubin beta-diglucuronide glucuronosohydrolase

Table of KEGG human pathways containing D-Urobilinogen

Pathway ID	Human Pathway	# of reactions
hsa00860	Porphyrin and chlorophyll metabolism	1