Glucuronic acid conjugates of bilirubin

Base Information

• Chemical Name: Glucuronic acid conjugates of bilirubin
• CAS No.: 27071-67-6
• Molecular Formula: C39H44N4O12
• Molecular Weight: 0
• Metabolomics Workbench ID: 40888
• Mol file: 27071-67-6.mol

Synonyms:Glucuronic acid conjugates of bilirubin;(2S,3S,4S,5R,6R)-5-[3-[2-[[3-(2-carboxyethyl)-5-[(Z)-(3-ethenyl-4-methyl-5-oxopyrrol-2-ylidene)methyl]-4-methyl-1H-pyrrol-2-yl]methyl]-5-[(Z)-(4-ethenyl-3-methyl-5-oxopyrrol-2-ylidene)methyl]-4-methyl-1H-pyrrol-3-yl]propanoyloxy]-3,4,6-trihydroxyoxane-2-carboxylic acid;bilirubin glucuronic acid conjugates;21H-Biline-8,12-dipropanoic acid, 2,17-diethenyl-1,10-19,22,23,24-hexahydro-3,7,13,18-tetramethyl-1,19-dioxo-, mono-beta-D-glucopyranuronosyl ester;(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;2,17-diethenyl-1,10-19,22,23,24-hexahydro-3,7,13,18-tetramethyl-1,19-dioxo-21H-Biline-8,12-dipropanoate;2,17-diethenyl-1,10-19,22,23,24-hexahydro-3,7,13,18-tetramethyl-1,19-dioxo-21H-Biline-8,12-dipropanoic acid;2,17-diethenyl-1,10-19,22,23,24-hexahydro-3,7,13,18-tetramethyl-1,19-dioxo-21H-Biline-8,12-dipropanoic acid mono-beta-D-glucopyranuronosyl ester;2,17-diethenyl-1,10-19,22,23,24-hexahydro-3,7,13,18-tetramethyl-1,19-dioxo-21H-Biline-8,12-dipropanoic acid mono-beta-delta-glucopyranuronosyl ester;mono-beta-delta-glucopyranuronosyl ester 2,17-diethenyl-1,10-19,22,23,24-hexahydro-3,7,13,18-tetramethyl-1,19-dioxo-21H-biline-8,12-dipropanoate;mono-beta-delta-glucopyranuronosyl ester 2,17-diethenyl-1,10-19,22,23,24-hexahydro-3,7,13,18-tetramethyl-1,19-dioxo-21H-biline-8,12-dipropanoic acid

Chemical Property of Glucuronic acid conjugates of bilirubin

Chemical Property:

• Vapor Pressure: 0mmHg at 25°C
• Boiling Point: 1076.8°Cat760mmHg
• Flash Point: 605°C
• PSA: 260.60000
• Density: 1.47g/cm³
• LogP: 2.53960
• XLogP3: 1.3
• Hydrogen Bond Donor Count: 9
• Hydrogen Bond Acceptor Count: 12
• Rotatable Bond Count: 15
• Exact Mass: 760.29557285
• Heavy Atom Count: 55
• Complexity: 1730

Purity/Quality:

99%, ^*data from raw suppliers

BILIRUBIN GLUCURONATE 95.00% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC1=C(NC(=C1CCC(=O)O)CC2=C(C(=C(N2)C=C3C(=C(C(=O)N3)C=C)C)C)CCC(=O)OC4C(C(C(OC4O)C(=O)O)O)O)C=C5C(=C(C(=O)N5)C)C=C
• Isomeric SMILES: CC1=C(NC(=C1CCC(=O)O)CC2=C(C(=C(N2)/C=C\3/C(=C(C(=O)N3)C=C)C)C)CCC(=O)O[C@@H]4[C@H]([C@@H]([C@H](O[C@H]4O)C(=O)O)O)O)/C=C\5/C(=C(C(=O)N5)C)C=C