Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	38482
Common Name:	L-Urobilin
Systematic Name:	3-(2-{[(2E)-3-(2-carboxyethyl)-5-[(3-ethyl-4-methyl-5-oxopyrrolidin-2-yl)methyl]-4-methyl-2H-pyrrol-2-ylidene]methyl}-5-[(4-ethyl-3-methyl-5-oxopyrrolidin-2-yl)methyl]-4-methyl-1H-pyrrol-3-yl)propanoic acid
RefMet Name:	L-Urobilin
Synonyms:	[PubChem Synonyms]
Exact Mass:	594.3417 (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:	C33H46N4O6
InChIKey:	TYOWQSLRVAUSMI-WKULSOCRSA-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 MS spectra
SMILES:	CCC1C(C)C(=O)NC1CC1=N/C(=C/c2c(CCC(=O)O)c(C)c(CC3C(C)C(CC)C(=O)N3)[nH]2)/C(=C1C)CCC(=O)O
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	5280818
HMDB ID:	HMDB0004159
KEGG ID:	C05793
Chemspider ID:	4444369
METLIN ID:	7022
Plant Metabolite Hub(Pmhub):	MS000000519

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