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    Bilirubin

    ACTIVE PHARMA INGREDIENTS

    DIGITAL CONTENT

    PharmaCompass
    $ API Ref.Price (USD/KG) : 12,549Xls

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    2D Structure
    Also known as: 635-65-4, Hematoidin, Hemetoidin, Bilirubin ix-alpha, Cholerythrin, Principal bile pigment
    Molecular Formula
    C33H36N4O6
    Molecular Weight
    584.7  g/mol
    InChI Key
    BPYKTIZUTYGOLE-IFADSCNNSA-N
    FDA UNII
    RFM9X3LJ49
    A bile pigment that is a degradation product of HEME.
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    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]propanoic acid
    2.1.2 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-
    2.1.3 InChI Key
    BPYKTIZUTYGOLE-IFADSCNNSA-N
    2.1.4 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)O)C=C4C(=C(C(=O)N4)C=C)C
    2.1.5 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=C\4/C(=C(C(=O)N4)C=C)C
    2.2 Other Identifiers
    2.2.1 UNII
    RFM9X3LJ49
    2.3 Synonyms
    2.3.1 MeSH Synonyms

    1. Bilirubin Ix Alpha

    2. Bilirubin, (15e)-isomer

    3. Bilirubin, (4e)-isomer

    4. Bilirubin, (4e,15e)-isomer

    5. Bilirubin, Calcium Salt

    6. Bilirubin, Disodium Salt

    7. Bilirubin, Monosodium Salt

    8. Bilirubinate, Calcium

    9. Calcium Bilirubinate

    10. Calcium Salt Bilirubin

    11. Delta Bilirubin

    12. Delta-bilirubin

    13. Disodium Salt Bilirubin

    14. Hematoidin

    15. Monosodium Salt Bilirubin

    16. Salt Bilirubin, Calcium

    2.3.2 Depositor-Supplied Synonyms

    1. 635-65-4

    2. Hematoidin

    3. Hemetoidin

    4. Bilirubin Ix-alpha

    5. Cholerythrin

    6. Principal Bile Pigment

    7. Bilibubin

    8. Bilirubin Ix.alpha.

    9. 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]propanoic Acid

    10. Bilirubin Ixalpha

    11. Disodium Bilirubinate Ixalpha

    12. Rfm9x3lj49

    13. 21h-biline-8,12-dipropanoic Acid, 2,17-diethenyl-1,10,19,22,23,24-hexahydro-3,7,13,18-tetramethyl-1,19-dioxo-

    14. (4z,15z)-bilirubin Ix.alpha.

    15. Chebi:16990

    16. Nsc-26685

    17. Pheophytin

    18. Biline-8,12-dipropionic Acid, 1,10,19,22,23,24-hexahydro-2,7,13,17-tetramethyl-1,19-dioxo-3,18-divinyl-

    19. 93891-87-3

    20. 1,10,19,22,23,24-hexahydro-2,7,13,17-tetramethyl-1,19-dioxo-3,18-divinylbiline-8,12-dipropionic Acid

    21. 2,17-diethenyl-1,10,19,22,23,24-hexahydro-3,7,13,18-tetramethyl-1,19-dioxo-21h-biline-8,12-dipropanoic Acid

    22. 3-(2-((3-(2-carboxyethyl)-4-methyl-5-((z)-(3-methyl-5-oxo-4-vinyl-1h-pyrrol-2(5h)-ylidene)methyl)-1h-pyrrol-2-yl)methyl)-4-methyl-5-((z)-(4-methyl-5-oxo-3-vinyl-1h-pyrrol-2(5h)-ylidene)methyl)-1h-pyrrol-3-yl)propanoic Acid

    23. Calcium Bilirubinate

    24. Basinite

    25. Einecs 211-239-7

    26. Bilirubin Ix Alpha

    27. 3-{2-({3-(2-carboxyethyl)-4-methyl-5-[(z)-(3-methyl-5-oxo-4-vinyl-1,5-dihydro-2h-pyrrol-2-ylidene)methyl]-1h-pyrrol-2-yl}methyl)-4-methyl-5-[(z)-(4-methyl-5-ox

    28. Mfcd00005499

    29. Nsc 26685

    30. Unii-rfm9x3lj49

    31. Brn 0074376

    32. Bilirubin Test

    33. Ai3-23078

    34. Ccris 9347

    35. Bilirubin-ixalpha

    36. Bilirubin(z,z)

    37. Bilirubin,(s)

    38. 3-[5-[(z)-(4-ethenyl-3-methyl-5-oxidanylidene-pyrrol-2-ylidene)methyl]-2-[[5-[(z)-(3-ethenyl-4-methyl-5-oxidanylidene-pyrrol-2-ylidene)methyl]-3-(3-hydroxy-3-oxopropyl)-4-methyl-1h-pyrrol-2-yl]methyl]-4-methyl-1h-pyrrol-3-yl]propanoic Acid

    39. Einecs 299-468-9

    40. Bilirubin, 98%

    41. (z,z)-bilirubin Ixa

    42. Bilirubin [mi]

    43. Spectrum5_000410

    44. Bmse000627

    45. Bilirubin [who-dd]

    46. Schembl19065

    47. (4z,15z)-bilirubin Ixa

    48. Bspbio_002531

    49. 5-26-15-00523 (beilstein Handbook Reference)

    50. Spectrum1500857

    51. Bilirubin Test [vandf]

    52. Chembl501680

    53. Gtpl4577

    54. Schembl5086205

    55. Dtxsid8060905

    56. S00334a

    57. Albb-030171

    58. Bcp13520

    59. Hy-n0323

    60. Bdbm50442897

    61. Ccg-38548

    62. Hsci1_000394

    63. S5116

    64. Stl564421

    65. Zinc18007499

    66. Akos015895627

    67. Bilirubin, Purum, >=95.0% (uv)

    68. Sdccgmls-0066651.p001

    69. Ncgc00095645-01

    70. 18422-02-1

    71. Ac-20194

    72. Ac-34137

    73. Disodium 1,10,19,22,23,24-hexahydro-3,7,13,18-tetramethyl-1,19-dioxo-2,17-divinyl-21h-biline-8,12-dipropionate

    74. Cs-0008888

    75. B-2500

    76. B-2501

    77. C00486

    78. Methyl-5-((z)-(4-methyl-5-oxo-3-vinyl-1h-

    79. 3-(2-((3-(2-carboxyethyl)-4-methyl-5-((z)

    80. 635b654

    81. Bilirubin, >=98% (emm/453 = 60), Powder

    82. Q104219

    83. Sr-05000002757

    84. Sr-05000002757-1

    85. Pyrrol-2(5h)-ylidene)methyl)-1h-pyrrol-3-yl)propanoic Acid

    86. 1,3,6,7-tetramethyl-4,5-dicarboxyethyl-2,8-divinyl-(b-13)-dihydrobilenone

    87. 1,10,19,22,23,24-hexahydro-2,7,13,17-tetramethyl-1,19-dioxo-3,18-divinyl-biline-8,12-dipropionate

    88. 1,10,19,22,23,24-hexahydro-2,7,13,17-tetramethyl-1,19-dioxo-3,18-divinyl-biline-8,12-dipropionic Acid

    89. 2,17-diethenyl-1,10,19,22,23,24-hexahydro-3,7,13,18-tetramethyl-1,19-dioxo-21h-biline-8,12-dipropanoate

    90. 2,7,13,17-tetramethyl-1,19-dioxo-3,18-divinyl-1,10,19,22,23,24-hexahydro-21h-biline-8,12-dipropanoic Acid

    91. 21h-biline-8,12-dipropanoic Acid, 2,17-diethenyl-1,10,19,22,23,24-hexahydro-3,7,13,18-tetramethyl-1,19-dioxo-, Calcium Salt

    92. 21h-biline-8,12-dipropanoic Acid, 2,17-diethenyl-1,10,19,22,23,24-hexahydro-3,7,13,18-tetramethyl-1,19-dioxo-, Disodium Salt

    93. 21h-biline-8,12-dipropanoic Acid,2,17-diethenyl-1,10,19,22,23,24-hexahydro-3,7,13,18-tetramethyl-1,19-dioxo-

    94. 3,18-diethenyl-2,7,13,17-tetramethyl-1,19-dioxo-1,10,19,22,23,24-hexahydro-21h-biline-8,12-dipropanoic Acid

    95. 3-(2-((3-(2-carboxyethyl)-4-methyl-5-((3-methyl-5-oxo-4-vinyl-1,5-dihydro-2h-pyrrol-2-ylidene)methyl)-1h-pyrrol-2-yl)methyl)-4-methyl-5-((4-methyl-5-oxo-3-vinyl-1,5-dihydro-2h-pyrrol-2-ylidene)methyl)-1h-pyrrol-3-yl)propanoate

    96. 3-(2-((3-(2-carboxyethyl)-4-methyl-5-((3-methyl-5-oxo-4-vinyl-1,5-dihydro-2h-pyrrol-2-ylidene)methyl)-1h-pyrrol-2-yl)methyl)-4-methyl-5-((4-methyl-5-oxo-3-vinyl-1,5-dihydro-2h-pyrrol-2-ylidene)methyl)-1h-pyrrol-3-yl)propanoic Acid

    97. 3-(2-((3-(2-carboxyethyl)-4-methyl-5-((z)-(3-methyl-5-oxo-4-vinyl-1h-pyrrol-2(5h)-ylidene)methyl)-1h-pyrrol-2-yl)methyl)-4-methyl-5-((z)-(4-methyl-5-oxo-3-vinyl-1h-pyrrol-2(5h)-ylidene)methyl)-1h-pyrr

    98. 3-(2-((3-(2-carboxyethyl)-4-methyl-5-((z)-(3-methyl-5-oxo-4-vinyl-1h-pyrrol-2(5h)-ylidene)methyl)-1h-pyrrol-2-yl)methyl)-4-methyl-5-((z)-(4-methyl-5-oxo-3-vinyl-1h-pyrrol-2(5h)-ylidene)methyl)-1h-pyrrol-3-yl)propanoicacid

    99. 3-(2-((3-(2-carboxyethyl)-4-methyl-5-[(z)-(3-methyl-5-oxo-4-vinyl-1,5-dihydro-2h-pyrrol-2-ylidene)methyl]-1h-pyrrol-2-yl)methyl)-4-methyl-5-[(z)-(4-methyl-5-oxo-3-vinyl-1,5-dihydro-2h-pyrrol-2-ylidene

    100. 3-(2-((3-(2-carboxyethyl)-4-methyl-5-[(z)-(3-methyl-5-oxo-4-vinyl-1,5-dihydro-2h-pyrrol-2-ylidene)methyl]-1h-pyrrol-2-yl)methyl)-4-methyl-5-[(z)-(4-methyl-5-oxo-3-vinyl-1,5-dihydro-2h-pyrrol-2-ylidene #

    101. 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)propanoic Acid

    102. 3-(2-{[3-(2-carboxyethyl)-5-{[(2z)-4-ethenyl-3-methyl-5-oxo-2,5-dihydro-1h-pyrrol-2-ylidene]methyl}-4-methyl-1h-pyrrol-2-yl]methyl}-5-{[(2z)-3-ethenyl-4-methyl-5-oxo-2,5-dihydro-1h-pyrrol-2-ylidene]methyl}-4-methyl-1h-pyrrol-3-yl)propanoic Acid

    103. 3-[2-[[3-(2-carboxyethyl)-5-[(3-ethenyl-4-methyl-5-oxo-pyrrol-2-ylidene)methyl]-4-methyl-1h-pyrrol-2-yl]methyl]-5-[(4-ethenyl-3-methyl-5-oxo-pyrrol-2-ylidene)methyl]-4-methyl-1h-pyrrol-3-yl]propanoate

    104. 3-[2-[[3-(2-carboxyethyl)-5-[(3-ethenyl-4-methyl-5-oxo-pyrrol-2-ylidene)methyl]-4-methyl-1h-pyrrol-2-yl]methyl]-5-[(4-ethenyl-3-methyl-5-oxo-pyrrol-2-ylidene)methyl]-4-methyl-1h-pyrrol-3-yl]propanoic Acid

    105. 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]propanoate

    106. 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

    107. 3-[2-[3-(2-carboxy-ethyl)-4-methyl-5-(3-methyl-5-oxo-4-vinyl-1,5-dihydro-pyrrol-2-ylidenemethyl)-1h-pyrrol-2-ylmethyl]-4-methyl-5-(4-methyl-5-oxo-3-vinyl-1,5-dihydro-pyrrol-2-ylidenemethyl)-1h-pyrrol-

    108. 3q9

    109. 8,12-bis(2-carboxyethyl)-2,7,13,17-tetramethyl-3,18-divinylbiladiene-ac-1,19(21h,24h)-dione

    110. Bilirubin: 21h-biline-8,12-dipropanoicacid,2,17-diethenyl-1,10,19,22,23,24-hexahydro-3,7,13,18-tetramethyl-1,19-dioxo-,

    2.4 Create Date
    2004-09-16
    3 Chemical and Physical Properties
    Molecular Weight 584.7 g/mol
    Molecular Formula C33H36N4O6
    XLogP32.9
    Hydrogen Bond Donor Count6
    Hydrogen Bond Acceptor Count6
    Rotatable Bond Count12
    Exact Mass584.26348488 g/mol
    Monoisotopic Mass584.26348488 g/mol
    Topological Polar Surface Area164 Ų
    Heavy Atom Count43
    Formal Charge0
    Complexity1340
    Isotope Atom Count0
    Defined Atom Stereocenter Count0
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count2
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1
    4 Pharmacology and Biochemistry
    4.1 MeSH Pharmacological Classification

    Antioxidants

    Naturally occurring or synthetic substances that inhibit or retard oxidation reactions. They counteract the damaging effects of oxidation in animal tissues. (See all compounds classified as Antioxidants.)

    4.2 Metabolism/Metabolites

    Bilirubin has known human metabolites that include 6-[3-[2-[[3-(2-carboxyethyl)-5-[(Z)-(4-ethenyl-3-methyl-5-oxopyrrol-2-ylidene)methyl]-4-methyl-1H-pyrrol-2-yl]methyl]-5-[(Z)-(3-ethenyl-4-methyl-5-oxopyrrol-2-ylidene)methyl]-4-methyl-1H-pyrrol-3-yl]propanoyloxy]-3,4,5-trihydroxyoxane-2-carboxylic acid and Bilirubin acyl-b-D-glucuronide (mixture).

    S73 | METXBIODB | Metabolite Reaction Database from BioTransformer | DOI:10.5281/zenodo.4056560