Bilirubin
Bilirubin Structure
Systematic / IUPAC Name: 3-[2-[[3-(2-Carboxyethyl)-4-methyl-5-[(Z)-(4-methyl-5-oxo-3-vinyl-pyrrol-2-ylidene)methyl]-1H-pyrrol-2-yl]methyl]-4-methyl-5-[(Z)-(3-methyl-5-oxo-4-vinyl-pyrrol-2-ylidene)methyl]-1H-pyrrol-3-yl]propanoic acid
ID: Reference334
Other Names:
1,10,19,22,23,24-Hexahydro-2,7,13,17-tetramethyl-1,19-dioxo-3,18-divinylbiline-8,12-dipropionic acid;
2,7,13,17-Tetramethyl-1,19-dioxo-3,18-divinyl-1,10,19,22,23,24-hexahydro-21H-biline-8,12-dipropanoic acid;
3-[2-[[3-(2-Carboxyethyl)-5-[(Z)-(3-ethenyl-4-methyl-5-oxo-pyrrol-2-ylidene)methyl]-4-methyl-1H-pyrrol-2-yl]methyl]-5-[(Z)-(4-ethenyl-3-methyl-5-oxo-pyrrol-2-ylidene)methyl]-4-methyl-1H-pyrrol-3-yl]propanoic acid;
Hematoidin;
Bilirubin IX-α
Formula: C33H36N4O6
Class: Endogenous Metabolites
Spectral Data
Bilirubin mass spectral data can be found in a separate interface. The data are manually curated and of the highest quality.
Available MS Data
| Used Instruments | Orbitrap Elite; Q Exactive Orbitrap |
| No. of Spectral Trees | 2 |
| No. of Spectra | 214 |
| Tandem Spectra | MS1, MS2, MS3, MS4 |
| Ionization Methods | ESI |
| Analyzers | FT |
| Last Modification | 12/17/2014 12:01:25 PM |
Identificators
| InChI | InChI=1S/C33H36N4O6/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)13-26-16(3)21(8-2)33(43)36-26/h7-8,13-14,34-35H,1-2,9-12,15H2,3-6H3,(H,36,43)(H,37,42)(H,38,39)(H,40,41)/b26-13-,27-14- |
| InChI Key | BPYKTIZUTYGOLE-IFADSCNNSA-N |
| Canonical 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=C\4/C(=C(C(=O)N4)C=C)C |
| CAS | 635654 |
| Splash | |
| Other Names |
1,10,19,22,23,24-Hexahydro-2,7,13,17-tetramethyl-1,19-dioxo-3,18-divinylbiline-8,12-dipropionic acid; 2,7,13,17-Tetramethyl-1,19-dioxo-3,18-divinyl-1,10,19,22,23,24-hexahydro-21H-biline-8,12-dipropanoic acid; 3-[2-[[3-(2-Carboxyethyl)-5-[(Z)-(3-ethenyl-4-methyl-5-oxo-pyrrol-2-ylidene)methyl]-4-methyl-1H-pyrrol-2-yl]methyl]-5-[(Z)-(4-ethenyl-3-methyl-5-oxo-pyrrol-2-ylidene)methyl]-4-methyl-1H-pyrrol-3-yl]propanoic acid; Hematoidin; Bilirubin IX-α; Hemetoidin |
In Other Databases
| Wikipedia | Bilirubin |
| PubChem | 5280352 |
| KEGG | C00486 |
| ChEBI | CHEBI:16990 |
| ChEMBL | CHEMBL501680 |
| ChemIDPlus | 000635654 |
| ChemSpider | 4444055 |
| HMDb | HMDB00054 |