Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	50494
Common Name:	Mono(glucosyluronic acid)bilirubin
Systematic Name:	1-O-{3-[8-(carboxyethyl)-2,17-diethenyl-2,7,13,18-tetramethyl-1,19-dioxo-21,24-dihydrobila-4,15-dien-12-yl]propanoyl}-beta-D-glucopyranuronic acid
Synonyms:	Bilirubin glucuronate; Bilirubin glucuronide [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:	ARBDURHEPGRPSR-GEADQAOESA-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=C/c1c(C)c(CCC(=O)O[C@H]2[C@@H]([C@H]([C@@H]([C@@H](C(=O)O)O2)O)O)O)c(Cc2c(CCC(=O)O)c(C)c(/C=C/3C(=C(C=C)C(=O)N3)C)[nH]2)[nH]1
Studies:	-

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Calculated physicochemical properties (?):

Heavy Atoms:	55
Rings:	5
Aromatic Rings:	2
Rotatable Bonds:	15
van der Waals Molecular volume:	709.54 Å3 molecule-1
Toplogical Polar Sufrace Area:	262.67 Å2 molecule-1
Hydrogen Bond Donors:	9
Hydrogen Bond Acceptors:	12
logP:	3.00
Molar Refractivity:	199.01
Fraction sp3 Carbons:	0.36
sp3 Carbons:	14

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