Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	40888
Common 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
RefMet Name:	Bilirubin glucuronide
Synonyms:	[PubChem Synonyms]
Exact Mass:	760.2956 (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:	C39H44N4O12
InChIKey:	NCZCFMOVDHRJII-VBORGTJOSA-N
ClassyFire superclass:	Organoheterocyclic compounds [C0000002]
ClassyFire class:	Tetrapyrroles and derivatives [C0001455]
ClassyFire subclass:	Bilirubins [C0001593]
ClassyFire direct parent:	Bilirubins [C0001593]
SMILES:	C=CC1=C(C)C(=O)N/C/1=Cc1c(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/C(=C(C=C)C(=O)N3)C)[nH]2)[nH]1
Studies:	Available studies (via RefMet name)

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External database links:

PubChem CID:	6438344
CHEBI ID:	16427
HMDB ID:	HMDB0010332
KEGG ID:	C03033
Chemspider ID:	4942827

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