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Showing metabocard for (4E,15Z)-Bilirubin (HMDB0000488)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2005-11-16 15:48:42 UTC
Update Date2021-09-07 16:24:29 UTC
HMDB IDHMDB0000488
Secondary Accession Numbers
  • HMDB00488
Metabolite Identification
Common Name(4E,15Z)-Bilirubin
Description(4E,15Z)-Bilirubin IXa belongs to the class of organic compounds known as bilirubins. These are organic compounds containing a dicarboxylic acyclic tetrapyrrole derivative. Bilirubin (BR) is a yellow compound that occurs in the normal catabolic pathway that breaks down heme in vertebrates. (4E,15Z)-Bilirubin IXa is a linear tetrapyrrole, and a product of heme degradation. It is a member of the class of compounds known as biladienes. Biladienes consist of two linear tetrapyrroles in which the carbon bridges contain two more double bonds than bilane. (4E,15Z)-Bilirubin IXa is an isomer of bilirubin, which appears to have antioxidant effects. Bilirubin's antioxidant activity may be particularly important in the brain, where it prevents excitotoxicity and neuronal death by scavenging superoxide during N-methyl-D-aspartic acid neurotransmission. (4E,15Z)-Bilirubin IXa is formed by oxidative cleavage of a porphyrin in heme, which first produces biliverdin. Biliverdin is then reduced to bilirubin by biliverdin reductase. Some of the double-bonds in bilirubin isomerize when exposed to light. The E,Z-isomers of bilirubin, such s (4E,15Z)-Bilirubin IXa formed upon light exposure are more soluble than the unilluminated Z,Z-isomer. Altered levels of (4E,15Z)-Bilirubin IXa in human serum have been used as a biomarker of acrylamide exposure (PMID: 28163100 ).
Structure
Data?1589566277
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0000488 ((4E,15Z)-Bilirubin)


  Mrv1652305152020102D          

 43 46  0  0  0  0            999 V2000
    0.4454   -0.7378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7803   -0.7378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5649   -0.9927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1128   -1.2226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1237   -0.7378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2036    0.0469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3785    0.0469    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4585   -0.7379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2432   -0.9927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7911   -1.2226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7911   -2.0477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5056   -2.4602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7911   -3.6977    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5056   -3.2852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2200   -3.6977    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3391   -0.9927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3530    1.4678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5461    1.6394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9330    1.0876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4601    2.4601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7456    2.8726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7456    3.6977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7657    2.1823    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2138    2.7955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.2432    3.0221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0670    2.8723    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0103    0.7141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  2  0  0  0  0
  1 16  1  0  0  0  0
  2  4  1  0  0  0  0
  2  3  1  0  0  0  0
  4 27  1  0  0  0  0
  5 16  1  0  0  0  0
  7  5  1  0  0  0  0
 10  5  2  0  0  0  0
 26  6  1  0  0  0  0
  7  6  1  0  0  0  0
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 17 23  1  0  0  0  0
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 40 41  2  0  0  0  0
 32  2  2  0  0  0  0
 33  1  1  0  0  0  0
M  END
Download

3D MOL for HMDB0000488 ((4E,15Z)-Bilirubin)

HMDB0000488
     RDKit          3D
(4E,15Z)-Bilirubin
 79 82  0  0  0  0  0  0  0  0999 V2000
    5.3628    1.7901    4.5531 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6650    1.1392    3.5616 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0141    0.3875    2.4163 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0347    0.1591    1.4596 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6396    0.6591    1.5810 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5539   -0.6236    0.3970 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9754   -0.9670   -0.7211 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6332   -0.5946   -1.1334 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6330   -1.4552   -1.3469 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5323   -0.8063   -1.8416 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3158   -1.4840   -2.3299 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9374   -1.3958   -1.6244 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9173   -0.5345   -1.9897 N   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.1890    0.1542   -1.3369 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6260    0.9274   -0.3637 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9910    1.0677    0.9174 N   0  0  0  0  0  0  0  0  0  0  0  0
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    0.5516   -6.5735    0.0916 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9134    0.5360   -1.9154 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0514    1.6528   -2.2704 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4989    2.5089   -1.2111 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0837    0.6718    0.2641 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.2394    0.6694   -1.4749 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    1.9684   -1.4701 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9372   -0.9301    0.6761 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1864   -0.2920    1.9238 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3416   -0.3701    2.4614 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2680    2.1404    4.5927 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8555    2.1543    5.4472 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.7882    1.9575   -3.1610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2892    0.8923   -3.0459 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6043   -1.7266    0.7560 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1747   -1.8529    1.8547 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6360   -3.2280    0.7470 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2638   -3.1576    1.3102 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2724   -2.7356    0.5498 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0368   -4.4258   -1.2137 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6531   -4.7637   -0.6344 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5112   -6.8541    0.3347 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1518    1.2141   -2.8167 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6097    2.2774   -3.0093 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1643    3.3283   -0.8652 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3484    3.0936   -1.7130 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8628    2.8261    1.5281 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2534    2.2891   -2.4972 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9491    1.7521   -0.9547 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4687    2.7280   -0.8640 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6082   -1.4789    0.1183 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  2  0
  4  5  1  0
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  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
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  6 41  1  0
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 39  8  2  0
 27 12  2  0
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 35 73  1  0
 35 74  1  0
 38 75  1  0
 40 76  1  0
 40 77  1  0
 40 78  1  0
 41 79  1  0
M  END
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3D SDF for HMDB0000488 ((4E,15Z)-Bilirubin)


  Mrv1652305152020102D          

 43 46  0  0  0  0            999 V2000
    0.4454   -0.7378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7803   -0.7378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5649   -0.9927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1128   -1.2226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1237   -0.7378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2036    0.0469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3785    0.0469    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4585   -0.7379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2432   -0.9927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7911   -1.2226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7911   -2.0477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5056   -2.4602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7911   -3.6977    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5056   -3.2852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2200   -3.6977    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3391   -0.9927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3530    1.4678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5461    1.6394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9330    1.0876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4601    2.4601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7456    2.8726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7456    3.6977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7657    2.1823    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2138    2.7955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3854    3.6024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6885    0.7143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1128   -2.0477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8273   -2.4601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5417   -3.6977    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8274   -3.2852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1128   -3.6977    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5253    0.0469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7003    0.0469    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7815    2.4598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6747    1.4679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8677    1.6394    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5352    2.7952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7067    3.6023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0872    2.1823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9077    2.2686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2432    3.0221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0670    2.8723    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0103    0.7141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  2  0  0  0  0
  1 16  1  0  0  0  0
  2  4  1  0  0  0  0
  2  3  1  0  0  0  0
  4 27  1  0  0  0  0
  5 16  1  0  0  0  0
  7  5  1  0  0  0  0
 10  5  2  0  0  0  0
 26  6  1  0  0  0  0
  7  6  1  0  0  0  0
  8  6  2  0  0  0  0
  8 10  1  0  0  0  0
  8  9  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 14  1  0  0  0  0
 14 13  2  0  0  0  0
 14 15  1  0  0  0  0
 17 23  1  0  0  0  0
 18 17  1  0  0  0  0
 26 17  2  0  0  0  0
 20 18  2  0  0  0  0
 18 19  1  0  0  0  0
 20 24  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 27 28  1  0  0  0  0
 28 30  1  0  0  0  0
 30 29  2  0  0  0  0
 30 31  1  0  0  0  0
 43 32  1  0  0  0  0
 32 33  1  0  0  0  0
 42 34  2  0  0  0  0
 34 36  1  0  0  0  0
 37 34  1  0  0  0  0
 35 43  2  0  0  0  0
 36 35  1  0  0  0  0
 39 35  1  0  0  0  0
 37 39  2  0  0  0  0
 37 38  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
 32  2  2  0  0  0  0
 33  1  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0000488

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1=C(C=C)\C(NC1=O)=C\C1=C(C)C(CCC(O)=O)=C(CC2=C(CCC(O)=O)C(C)=C(N2)\C=C2\NC(=O)C(C=C)=C2C)N1

> <INCHI_IDENTIFIER>
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-KDUUSRDASA-N

> <FORMULA>
C33H36N4O6

> <MOLECULAR_WEIGHT>
584.6621

> <EXACT_MASS>
584.263484904

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
79

> <JCHEM_AVERAGE_POLARIZABILITY>
65.37085348816531

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-(2-{[3-(2-carboxyethyl)-5-{[(2E)-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

> <ALOGPS_LOGP>
3.22

> <JCHEM_LOGP>
3.119106452999999

> <ALOGPS_LOGS>
-4.78

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
4.630728870728111

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.027490824017337

> <JCHEM_PKA_STRONGEST_BASIC>
-2.754561928374644

> <JCHEM_POLAR_SURFACE_AREA>
164.37999999999997

> <JCHEM_REFRACTIVITY>
168.89600000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.64e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-(2-{[3-(2-carboxyethyl)-5-{[(2E)-4-ethenyl-3-methyl-5-oxo-1H-pyrrol-2-ylidene]methyl}-4-methyl-1H-pyrrol-2-yl]methyl}-5-{[(2Z)-3-ethenyl-4-methyl-5-oxo-1H-pyrrol-2-ylidene]methyl}-4-methyl-1H-pyrrol-3-yl)propanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0000488 ((4E,15Z)-Bilirubin)

HMDB0000488
     RDKit          3D
(4E,15Z)-Bilirubin
 79 82  0  0  0  0  0  0  0  0999 V2000
    5.3628    1.7901    4.5531 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6650    1.1392    3.5616 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0141    0.3875    2.4163 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0347    0.1591    1.4596 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6396    0.6591    1.5810 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5539   -0.6236    0.3970 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9754   -0.9670   -0.7211 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6332   -0.5946   -1.1334 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6330   -1.4552   -1.3469 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5323   -0.8063   -1.8416 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3158   -1.4840   -2.3299 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9374   -1.3958   -1.6244 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9173   -0.5345   -1.9897 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9737   -0.6487   -1.1583 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1890    0.1542   -1.3369 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6260    0.9274   -0.3637 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9910    1.0677    0.9174 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7595    1.9762    1.6581 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5271    2.3606    2.8395 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8719    2.4082    0.8499 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9136    3.3853    1.3084 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8024    1.7932   -0.3490 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7827    2.0507   -1.3617 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9055    1.5816   -2.5561 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7060   -1.5937   -0.2320 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5853   -2.1052    0.8717 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4143   -2.0647   -0.5265 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7785   -3.0957    0.3197 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6153   -4.4383   -0.3262 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0455   -5.4379    0.5974 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0983   -5.2581    1.8239 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5516   -6.5735    0.0916 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9134    0.5360   -1.9154 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0514    1.6528   -2.2704 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4989    2.5089   -1.2111 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1761    1.8197   -0.0950 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0837    0.6718    0.2641 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1948    2.4836    0.6345 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2394    0.6694   -1.4749 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    1.9684   -1.4701 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9372   -0.9301    0.6761 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1864   -0.2920    1.9238 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3416   -0.3701    2.4614 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2680    2.1404    4.5927 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8555    2.1543    5.4472 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9753    1.0666    4.1026 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8862   -0.0030    1.1670 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3618    0.7071    2.6937 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6282    1.7148    1.2906 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5769   -1.6051   -1.4122 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6693   -2.4930   -1.1652 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5916   -2.5842   -2.4972 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1614   -1.1935   -3.4490 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9052    0.1342   -2.7940 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7327    0.1330   -2.2473 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1042    0.5712    1.1880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0629    4.0904    0.4447 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8114    2.7960    1.5295 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5201    3.9569    2.1781 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5883    2.7967   -1.0648 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7882    1.9575   -3.1610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2892    0.8923   -3.0459 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6043   -1.7266    0.7560 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1747   -1.8529    1.8547 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6360   -3.2280    0.7470 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2638   -3.1576    1.3102 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2724   -2.7356    0.5498 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0368   -4.4258   -1.2137 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6531   -4.7637   -0.6344 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5112   -6.8541    0.3347 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1518    1.2141   -2.8167 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6097    2.2774   -3.0093 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1643    3.3283   -0.8652 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3484    3.0936   -1.7130 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8628    2.8261    1.5281 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2534    2.2891   -2.4972 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9491    1.7521   -0.9547 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4687    2.7280   -0.8640 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6082   -1.4789    0.1183 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  2  0
  4  5  1  0
  4  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
 20 22  2  0
 22 23  1  0
 23 24  2  3
 14 25  2  0
 25 26  1  0
 25 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 30 32  1  0
 10 33  2  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  2  0
 36 38  1  0
 33 39  1  0
 39 40  1  0
  6 41  1  0
 41 42  1  0
 42 43  2  0
 42  3  1  0
 39  8  2  0
 27 12  2  0
 22 16  1  0
  1 44  1  0
  1 45  1  0
  2 46  1  0
  5 47  1  0
  5 48  1  0
  5 49  1  0
  7 50  1  0
  9 51  1  0
 11 52  1  0
 11 53  1  0
 13 54  1  0
 15 55  1  0
 17 56  1  0
 21 57  1  0
 21 58  1  0
 21 59  1  0
 23 60  1  0
 24 61  1  0
 24 62  1  0
 26 63  1  0
 26 64  1  0
 26 65  1  0
 28 66  1  0
 28 67  1  0
 29 68  1  0
 29 69  1  0
 32 70  1  0
 34 71  1  0
 34 72  1  0
 35 73  1  0
 35 74  1  0
 38 75  1  0
 40 76  1  0
 40 77  1  0
 40 78  1  0
 41 79  1  0
M  END
Download

PDB for HMDB0000488 ((4E,15Z)-Bilirubin)

HEADER    PROTEIN                                 15-MAY-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   15-MAY-20         0                                  
HETATM    1  C   UNK     0       0.831  -1.377   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       3.323  -1.377   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.788  -1.853   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.077  -2.282   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.098  -1.377   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -4.113   0.088   0.000  0.00  0.00           C+0
HETATM    7  N   UNK     0      -2.573   0.088   0.000  0.00  0.00           N+0
HETATM    8  C   UNK     0      -4.589  -1.377   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -6.054  -1.853   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -3.343  -2.282   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -3.343  -3.822   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -4.677  -4.592   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      -3.343  -6.902   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0      -4.677  -6.132   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      -6.011  -6.902   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0      -0.633  -1.853   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -4.392   2.740   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -2.886   3.060   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -1.742   2.030   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -2.726   4.592   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -1.392   5.362   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -1.392   6.902   0.000  0.00  0.00           C+0
HETATM   23  N   UNK     0      -5.163   4.074   0.000  0.00  0.00           N+0
HETATM   24  C   UNK     0      -4.132   5.218   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      -4.453   6.724   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0      -5.019   1.333   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       2.077  -3.822   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       3.411  -4.592   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0       4.745  -6.902   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0       3.411  -6.132   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0       2.077  -6.902   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0       2.847   0.088   0.000  0.00  0.00           C+0
HETATM   33  N   UNK     0       1.307   0.088   0.000  0.00  0.00           N+0
HETATM   34  C   UNK     0       1.459   4.592   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       3.126   2.740   0.000  0.00  0.00           C+0
HETATM   36  N   UNK     0       1.620   3.060   0.000  0.00  0.00           N+0
HETATM   37  C   UNK     0       2.866   5.218   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       3.186   6.724   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       3.896   4.074   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       5.428   4.235   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       6.054   5.641   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0       0.125   5.362   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0       3.753   1.333   0.000  0.00  0.00           C+0
CONECT    1    4   16   33                                                  
CONECT    2    4    3   32                                                  
CONECT    3    2                                                            
CONECT    4    1    2   27                                                  
CONECT    5   16    7   10                                                  
CONECT    6   26    7    8                                                  
CONECT    7    5    6                                                       
CONECT    8    6   10    9                                                  
CONECT    9    8                                                            
CONECT   10    5    8   11                                                  
CONECT   11   10   12                                                       
CONECT   12   11   14                                                       
CONECT   13   14                                                            
CONECT   14   12   13   15                                                  
CONECT   15   14                                                            
CONECT   16    1    5                                                       
CONECT   17   23   18   26                                                  
CONECT   18   17   20   19                                                  
CONECT   19   18                                                            
CONECT   20   18   24   21                                                  
CONECT   21   20   22                                                       
CONECT   22   21                                                            
CONECT   23   17   24                                                       
CONECT   24   20   23   25                                                  
CONECT   25   24                                                            
CONECT   26    6   17                                                       
CONECT   27    4   28                                                       
CONECT   28   27   30                                                       
CONECT   29   30                                                            
CONECT   30   28   29   31                                                  
CONECT   31   30                                                            
CONECT   32   43   33    2                                                  
CONECT   33   32    1                                                       
CONECT   34   42   36   37                                                  
CONECT   35   43   36   39                                                  
CONECT   36   34   35                                                       
CONECT   37   34   39   38                                                  
CONECT   38   37                                                            
CONECT   39   35   37   40                                                  
CONECT   40   39   41                                                       
CONECT   41   40                                                            
CONECT   42   34                                                            
CONECT   43   32   35                                                       
MASTER        0    0    0    0    0    0    0    0   43    0   92    0
END
Download

3D PDB for HMDB0000488 ((4E,15Z)-Bilirubin)

COMPND    HMDB0000488
HETATM    1  C1  UNL     1       5.363   1.790   4.553  1.00  0.00           C  
HETATM    2  C2  UNL     1       5.665   1.139   3.562  1.00  0.00           C  
HETATM    3  C3  UNL     1       6.014   0.388   2.416  1.00  0.00           C  
HETATM    4  C4  UNL     1       5.035   0.159   1.460  1.00  0.00           C  
HETATM    5  C5  UNL     1       3.640   0.659   1.581  1.00  0.00           C  
HETATM    6  C6  UNL     1       5.554  -0.624   0.397  1.00  0.00           C  
HETATM    7  C7  UNL     1       4.975  -0.967  -0.721  1.00  0.00           C  
HETATM    8  C8  UNL     1       3.633  -0.595  -1.133  1.00  0.00           C  
HETATM    9  N1  UNL     1       2.633  -1.455  -1.347  1.00  0.00           N  
HETATM   10  C9  UNL     1       1.532  -0.806  -1.842  1.00  0.00           C  
HETATM   11  C10 UNL     1       0.316  -1.484  -2.330  1.00  0.00           C  
HETATM   12  C11 UNL     1      -0.937  -1.396  -1.624  1.00  0.00           C  
HETATM   13  N2  UNL     1      -1.917  -0.535  -1.990  1.00  0.00           N  
HETATM   14  C12 UNL     1      -2.974  -0.649  -1.158  1.00  0.00           C  
HETATM   15  C13 UNL     1      -4.189   0.154  -1.337  1.00  0.00           C  
HETATM   16  C14 UNL     1      -4.626   0.927  -0.364  1.00  0.00           C  
HETATM   17  N3  UNL     1      -3.991   1.068   0.917  1.00  0.00           N  
HETATM   18  C15 UNL     1      -4.760   1.976   1.658  1.00  0.00           C  
HETATM   19  O1  UNL     1      -4.527   2.361   2.840  1.00  0.00           O  
HETATM   20  C16 UNL     1      -5.872   2.408   0.850  1.00  0.00           C  
HETATM   21  C17 UNL     1      -6.914   3.385   1.308  1.00  0.00           C  
HETATM   22  C18 UNL     1      -5.802   1.793  -0.349  1.00  0.00           C  
HETATM   23  C19 UNL     1      -6.783   2.051  -1.362  1.00  0.00           C  
HETATM   24  C20 UNL     1      -6.906   1.582  -2.556  1.00  0.00           C  
HETATM   25  C21 UNL     1      -2.706  -1.594  -0.232  1.00  0.00           C  
HETATM   26  C22 UNL     1      -3.585  -2.105   0.872  1.00  0.00           C  
HETATM   27  C23 UNL     1      -1.414  -2.065  -0.526  1.00  0.00           C  
HETATM   28  C24 UNL     1      -0.779  -3.096   0.320  1.00  0.00           C  
HETATM   29  C25 UNL     1      -0.615  -4.438  -0.326  1.00  0.00           C  
HETATM   30  C26 UNL     1      -0.045  -5.438   0.597  1.00  0.00           C  
HETATM   31  O2  UNL     1      -0.098  -5.258   1.824  1.00  0.00           O  
HETATM   32  O3  UNL     1       0.552  -6.573   0.092  1.00  0.00           O  
HETATM   33  C27 UNL     1       1.913   0.536  -1.915  1.00  0.00           C  
HETATM   34  C28 UNL     1       1.051   1.653  -2.270  1.00  0.00           C  
HETATM   35  C29 UNL     1       0.499   2.509  -1.211  1.00  0.00           C  
HETATM   36  C30 UNL     1      -0.176   1.820  -0.095  1.00  0.00           C  
HETATM   37  O4  UNL     1       0.084   0.672   0.264  1.00  0.00           O  
HETATM   38  O5  UNL     1      -1.195   2.484   0.635  1.00  0.00           O  
HETATM   39  C31 UNL     1       3.239   0.669  -1.475  1.00  0.00           C  
HETATM   40  C32 UNL     1       3.993   1.968  -1.470  1.00  0.00           C  
HETATM   41  N4  UNL     1       6.937  -0.930   0.676  1.00  0.00           N  
HETATM   42  C33 UNL     1       7.186  -0.292   1.924  1.00  0.00           C  
HETATM   43  O6  UNL     1       8.342  -0.370   2.461  1.00  0.00           O  
HETATM   44  H1  UNL     1       4.268   2.140   4.593  1.00  0.00           H  
HETATM   45  H2  UNL     1       5.855   2.154   5.447  1.00  0.00           H  
HETATM   46  H3  UNL     1       6.975   1.067   4.103  1.00  0.00           H  
HETATM   47  H4  UNL     1       2.886  -0.003   1.167  1.00  0.00           H  
HETATM   48  H5  UNL     1       3.362   0.707   2.694  1.00  0.00           H  
HETATM   49  H6  UNL     1       3.628   1.715   1.291  1.00  0.00           H  
HETATM   50  H7  UNL     1       5.577  -1.605  -1.412  1.00  0.00           H  
HETATM   51  H8  UNL     1       2.669  -2.493  -1.165  1.00  0.00           H  
HETATM   52  H9  UNL     1       0.592  -2.584  -2.497  1.00  0.00           H  
HETATM   53  H10 UNL     1       0.161  -1.193  -3.449  1.00  0.00           H  
HETATM   54  H11 UNL     1      -1.905   0.134  -2.794  1.00  0.00           H  
HETATM   55  H12 UNL     1      -4.733   0.133  -2.247  1.00  0.00           H  
HETATM   56  H13 UNL     1      -3.104   0.571   1.188  1.00  0.00           H  
HETATM   57  H14 UNL     1      -7.063   4.090   0.445  1.00  0.00           H  
HETATM   58  H15 UNL     1      -7.811   2.796   1.529  1.00  0.00           H  
HETATM   59  H16 UNL     1      -6.520   3.957   2.178  1.00  0.00           H  
HETATM   60  H17 UNL     1      -7.588   2.797  -1.065  1.00  0.00           H  
HETATM   61  H18 UNL     1      -7.788   1.957  -3.161  1.00  0.00           H  
HETATM   62  H19 UNL     1      -6.289   0.892  -3.046  1.00  0.00           H  
HETATM   63  H20 UNL     1      -4.604  -1.727   0.756  1.00  0.00           H  
HETATM   64  H21 UNL     1      -3.175  -1.853   1.855  1.00  0.00           H  
HETATM   65  H22 UNL     1      -3.636  -3.228   0.747  1.00  0.00           H  
HETATM   66  H23 UNL     1      -1.264  -3.158   1.310  1.00  0.00           H  
HETATM   67  H24 UNL     1       0.272  -2.736   0.550  1.00  0.00           H  
HETATM   68  H25 UNL     1       0.037  -4.426  -1.214  1.00  0.00           H  
HETATM   69  H26 UNL     1      -1.653  -4.764  -0.634  1.00  0.00           H  
HETATM   70  H27 UNL     1       1.511  -6.854   0.335  1.00  0.00           H  
HETATM   71  H28 UNL     1       0.152   1.214  -2.817  1.00  0.00           H  
HETATM   72  H29 UNL     1       1.610   2.277  -3.009  1.00  0.00           H  
HETATM   73  H30 UNL     1       1.164   3.328  -0.865  1.00  0.00           H  
HETATM   74  H31 UNL     1      -0.348   3.094  -1.713  1.00  0.00           H  
HETATM   75  H32 UNL     1      -0.863   2.826   1.528  1.00  0.00           H  
HETATM   76  H33 UNL     1       4.253   2.289  -2.497  1.00  0.00           H  
HETATM   77  H34 UNL     1       4.949   1.752  -0.955  1.00  0.00           H  
HETATM   78  H35 UNL     1       3.469   2.728  -0.864  1.00  0.00           H  
HETATM   79  H36 UNL     1       7.608  -1.479   0.118  1.00  0.00           H  
CONECT    1    2    2   44   45
CONECT    2    3   46
CONECT    3    4    4   42
CONECT    4    5    6
CONECT    5   47   48   49
CONECT    6    7    7   41
CONECT    7    8   50
CONECT    8    9   39   39
CONECT    9   10   51
CONECT   10   11   33   33
CONECT   11   12   52   53
CONECT   12   13   27   27
CONECT   13   14   54
CONECT   14   15   25   25
CONECT   15   16   16   55
CONECT   16   17   22
CONECT   17   18   56
CONECT   18   19   19   20
CONECT   20   21   22   22
CONECT   21   57   58   59
CONECT   22   23
CONECT   23   24   24   60
CONECT   24   61   62
CONECT   25   26   27
CONECT   26   63   64   65
CONECT   27   28
CONECT   28   29   66   67
CONECT   29   30   68   69
CONECT   30   31   31   32
CONECT   32   70
CONECT   33   34   39
CONECT   34   35   71   72
CONECT   35   36   73   74
CONECT   36   37   37   38
CONECT   38   75
CONECT   39   40
CONECT   40   76   77   78
CONECT   41   42   79
CONECT   42   43   43
END
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SMILES for HMDB0000488 ((4E,15Z)-Bilirubin)

CC1=C(C=C)\C(NC1=O)=C\C1=C(C)C(CCC(O)=O)=C(CC2=C(CCC(O)=O)C(C)=C(N2)\C=C2\NC(=O)C(C=C)=C2C)N1
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INCHI for HMDB0000488 ((4E,15Z)-Bilirubin)

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-
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View in JSmolView Stereo Labels
Synonyms
ValueSource
(4E)2,17-Diethenyl-1,10,19,22,23,24-hexahydro-3,7,13,18-tetramethyl-1,19-dioxo--21H-biline-8,12-dipropanoic acidChEBI
(4E)2,17-Diethenyl-1,10,19,22,23,24-hexahydro-3,7,13,18-tetramethyl-1,19-dioxo--21H-biline-8,12-dipropanoateGenerator
(4E,15Z)-Bilirubin ixaHMDB
(4E,15Z)-BilirubinHMDB
(4E,15Z)-Bilirubin IXalphaHMDB
(4E,15Z)-Bilirubin IXαHMDB
4E,15Z-Bilirubin IXaHMDB
4E,15Z-Bilirubin IXalphaHMDB
4E,15Z-Bilirubin IXαHMDB
Chemical FormulaC33H36N4O6
Average Molecular Weight584.6621
Monoisotopic Molecular Weight584.263484904
IUPAC Name3-(2-{[3-(2-carboxyethyl)-5-{[(2E)-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
Traditional Name3-(2-{[3-(2-carboxyethyl)-5-{[(2E)-4-ethenyl-3-methyl-5-oxo-1H-pyrrol-2-ylidene]methyl}-4-methyl-1H-pyrrol-2-yl]methyl}-5-{[(2Z)-3-ethenyl-4-methyl-5-oxo-1H-pyrrol-2-ylidene]methyl}-4-methyl-1H-pyrrol-3-yl)propanoic acid
CAS Registry Number69853-43-6
SMILES
CC1=C(C=C)\C(NC1=O)=C\C1=C(C)C(CCC(O)=O)=C(CC2=C(CCC(O)=O)C(C)=C(N2)\C=C2\NC(=O)C(C=C)=C2C)N1
InChI Identifier
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 KeyBPYKTIZUTYGOLE-KDUUSRDASA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as bilirubins. These are organic compounds containing a dicarboxylic acyclic tetrapyrrole derivative.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassTetrapyrroles and derivatives
Sub ClassBilirubins
Direct ParentBilirubins
Alternative Parents
Substituents
  • Bilirubin skeleton
  • Dicarboxylic acid or derivatives
  • Substituted pyrrole
  • Pyrrole
  • Pyrroline
  • Heteroaromatic compound
  • Secondary carboxylic acid amide
  • Lactam
  • Carboxamide group
  • Azacycle
  • Carboxylic acid
  • Carboxylic acid derivative
  • Organopnictogen compound
  • Organic nitrogen compound
  • Organooxygen compound
  • Organonitrogen compound
  • Organic oxygen compound
  • Carbonyl group
  • Hydrocarbon derivative
  • Organic oxide
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic compounds
External Descriptors
Ontology
Physiological effectNot Available
Disposition
Biological locationSource
ProcessNot Available
RoleNot Available
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.0096 g/LALOGPS
logP3.22ALOGPS
logP3.12ChemAxon
logS-4.8ALOGPS
pKa (Strongest Acidic)4.03ChemAxon
pKa (Strongest Basic)-2.8ChemAxon
Physiological Charge-2ChemAxon
Hydrogen Acceptor Count6ChemAxon
Hydrogen Donor Count6ChemAxon
Polar Surface Area164.38 ŲChemAxon
Rotatable Bond Count12ChemAxon
Refractivity168.9 m³·mol⁻¹ChemAxon
Polarizability65.37 ųChemAxon
Number of Rings4ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
AllCCS[M+H]+241.74932859911
AllCCS[M-H]-243.12332859911
DeepCCS[M+H]+235.19130932474
DeepCCS[M-H]-233.21230932474
DeepCCS[M-2H]-266.45430932474
DeepCCS[M+Na]+240.93230932474
AllCCS[M+H]+241.732859911
AllCCS[M+H-H2O]+240.132859911
AllCCS[M+NH4]+243.232859911
AllCCS[M+Na]+243.732859911
AllCCS[M-H]-243.132859911
AllCCS[M+Na-2H]-246.132859911
AllCCS[M+HCOO]-249.632859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
(4E,15Z)-BilirubinCC1=C(C=C)\C(NC1=O)=C\C1=C(C)C(CCC(O)=O)=C(CC2=C(CCC(O)=O)C(C)=C(N2)\C=C2\NC(=O)C(C=C)=C2C)N17378.6Standard polar33892256
(4E,15Z)-BilirubinCC1=C(C=C)\C(NC1=O)=C\C1=C(C)C(CCC(O)=O)=C(CC2=C(CCC(O)=O)C(C)=C(N2)\C=C2\NC(=O)C(C=C)=C2C)N13961.0Standard non polar33892256
(4E,15Z)-BilirubinCC1=C(C=C)\C(NC1=O)=C\C1=C(C)C(CCC(O)=O)=C(CC2=C(CCC(O)=O)C(C)=C(N2)\C=C2\NC(=O)C(C=C)=C2C)N15932.5Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
(4E,15Z)-Bilirubin,1TMS,isomer #1C=CC1=C(C)/C(=C\C2=C(C)C(CCC(=O)O)=C(CC3=C(CCC(=O)O[Si](C)(C)C)C(C)=C(/C=C4\NC(=O)C(C)=C4C=C)[NH]3)[NH]2)NC1=O5322.8Semi standard non polar33892256
(4E,15Z)-Bilirubin,1TMS,isomer #2C=CC1=C(C)/C(=C\C2=C(C)C(CCC(=O)O[Si](C)(C)C)=C(CC3=C(CCC(=O)O)C(C)=C(/C=C4\NC(=O)C(C)=C4C=C)[NH]3)[NH]2)NC1=O5322.9Semi standard non polar33892256
(4E,15Z)-Bilirubin,1TMS,isomer #3C=CC1=C(C)/C(=C\C2=C(C)C(CCC(=O)O)=C(CC3=C(CCC(=O)O)C(C)=C(/C=C4/C(C=C)=C(C)C(=O)N4[Si](C)(C)C)[NH]3)[NH]2)NC1=O5164.1Semi standard non polar33892256
(4E,15Z)-Bilirubin,1TMS,isomer #4C=CC1=C(C)/C(=C\C2=C(C)C(CCC(=O)O)=C(CC3=C(CCC(=O)O)C(C)=C(/C=C4\NC(=O)C(C)=C4C=C)[NH]3)N2[Si](C)(C)C)NC1=O5376.4Semi standard non polar33892256
(4E,15Z)-Bilirubin,1TMS,isomer #5C=CC1=C(C)/C(=C\C2=C(C)C(CCC(=O)O)=C(CC3=C(CCC(=O)O)C(C)=C(/C=C4\NC(=O)C(C)=C4C=C)[NH]3)[NH]2)N([Si](C)(C)C)C1=O5156.0Semi standard non polar33892256
(4E,15Z)-Bilirubin,1TMS,isomer #6C=CC1=C(C)/C(=C\C2=C(C)C(CCC(=O)O)=C(CC3=C(CCC(=O)O)C(C)=C(/C=C4\NC(=O)C(C)=C4C=C)N3[Si](C)(C)C)[NH]2)NC1=O5380.0Semi standard non polar33892256
(4E,15Z)-Bilirubin,2TMS,isomer #1C=CC1=C(C)/C(=C\C2=C(C)C(CCC(=O)O[Si](C)(C)C)=C(CC3=C(CCC(=O)O[Si](C)(C)C)C(C)=C(/C=C4\NC(=O)C(C)=C4C=C)[NH]3)[NH]2)NC1=O5144.1Semi standard non polar33892256
(4E,15Z)-Bilirubin,2TMS,isomer #10C=CC1=C(C)/C(=C\C2=C(C)C(CCC(=O)O)=C(CC3=C(CCC(=O)O)C(C)=C(/C=C4/C(C=C)=C(C)C(=O)N4[Si](C)(C)C)[NH]3)N2[Si](C)(C)C)NC1=O5090.5Semi standard non polar33892256
(4E,15Z)-Bilirubin,2TMS,isomer #11C=CC1=C(C)/C(=C\C2=C(C)C(CCC(=O)O)=C(CC3=C(CCC(=O)O)C(C)=C(/C=C4/C(C=C)=C(C)C(=O)N4[Si](C)(C)C)N3[Si](C)(C)C)[NH]2)NC1=O5101.7Semi standard non polar33892256
(4E,15Z)-Bilirubin,2TMS,isomer #12C=CC1=C(C)/C(=C\C2=C(C)C(CCC(=O)O)=C(CC3=C(CCC(=O)O)C(C)=C(/C=C4/C(C=C)=C(C)C(=O)N4[Si](C)(C)C)[NH]3)[NH]2)N([Si](C)(C)C)C1=O4880.4Semi standard non polar33892256
(4E,15Z)-Bilirubin,2TMS,isomer #13C=CC1=C(C)/C(=C\C2=C(C)C(CCC(=O)O)=C(CC3=C(CCC(=O)O)C(C)=C(/C=C4\NC(=O)C(C)=C4C=C)N3[Si](C)(C)C)N2[Si](C)(C)C)NC1=O5299.0Semi standard non polar33892256
(4E,15Z)-Bilirubin,2TMS,isomer #14C=CC1=C(C)/C(=C\C2=C(C)C(CCC(=O)O)=C(CC3=C(CCC(=O)O)C(C)=C(/C=C4\NC(=O)C(C)=C4C=C)[NH]3)N2[Si](C)(C)C)N([Si](C)(C)C)C1=O5087.7Semi standard non polar33892256
(4E,15Z)-Bilirubin,2TMS,isomer #15C=CC1=C(C)/C(=C\C2=C(C)C(CCC(=O)O)=C(CC3=C(CCC(=O)O)C(C)=C(/C=C4\NC(=O)C(C)=C4C=C)N3[Si](C)(C)C)[NH]2)N([Si](C)(C)C)C1=O5077.8Semi standard non polar33892256
(4E,15Z)-Bilirubin,2TMS,isomer #2C=CC1=C(C)/C(=C\C2=C(C)C(CCC(=O)O)=C(CC3=C(CCC(=O)O[Si](C)(C)C)C(C)=C(/C=C4\NC(=O)C(C)=C4C=C)[NH]3)N2[Si](C)(C)C)NC1=O5201.1Semi standard non polar33892256
(4E,15Z)-Bilirubin,2TMS,isomer #3C=CC1=C(C)/C(=C\C2=C(C)C(CCC(=O)O)=C(CC3=C(CCC(=O)O[Si](C)(C)C)C(C)=C(/C=C4\NC(=O)C(C)=C4C=C)N3[Si](C)(C)C)[NH]2)NC1=O5204.3Semi standard non polar33892256
(4E,15Z)-Bilirubin,2TMS,isomer #4C=CC1=C(C)/C(=C\C2=C(C)C(CCC(=O)O)=C(CC3=C(CCC(=O)O[Si](C)(C)C)C(C)=C(/C=C4/C(C=C)=C(C)C(=O)N4[Si](C)(C)C)[NH]3)[NH]2)NC1=O5018.1Semi standard non polar33892256
(4E,15Z)-Bilirubin,2TMS,isomer #5C=CC1=C(C)/C(=C\C2=C(C)C(CCC(=O)O)=C(CC3=C(CCC(=O)O[Si](C)(C)C)C(C)=C(/C=C4\NC(=O)C(C)=C4C=C)[NH]3)[NH]2)N([Si](C)(C)C)C1=O5010.2Semi standard non polar33892256
(4E,15Z)-Bilirubin,2TMS,isomer #6C=CC1=C(C)/C(=C\C2=C(C)C(CCC(=O)O[Si](C)(C)C)=C(CC3=C(CCC(=O)O)C(C)=C(/C=C4\NC(=O)C(C)=C4C=C)[NH]3)N2[Si](C)(C)C)NC1=O5200.0Semi standard non polar33892256
(4E,15Z)-Bilirubin,2TMS,isomer #7C=CC1=C(C)/C(=C\C2=C(C)C(CCC(=O)O[Si](C)(C)C)=C(CC3=C(CCC(=O)O)C(C)=C(/C=C4\NC(=O)C(C)=C4C=C)N3[Si](C)(C)C)[NH]2)NC1=O5203.8Semi standard non polar33892256
(4E,15Z)-Bilirubin,2TMS,isomer #8C=CC1=C(C)/C(=C\C2=C(C)C(CCC(=O)O[Si](C)(C)C)=C(CC3=C(CCC(=O)O)C(C)=C(/C=C4/C(C=C)=C(C)C(=O)N4[Si](C)(C)C)[NH]3)[NH]2)NC1=O5017.7Semi standard non polar33892256
(4E,15Z)-Bilirubin,2TMS,isomer #9C=CC1=C(C)/C(=C\C2=C(C)C(CCC(=O)O[Si](C)(C)C)=C(CC3=C(CCC(=O)O)C(C)=C(/C=C4\NC(=O)C(C)=C4C=C)[NH]3)[NH]2)N([Si](C)(C)C)C1=O5010.4Semi standard non polar33892256
(4E,15Z)-Bilirubin,3TMS,isomer #1C=CC1=C(C)/C(=C\C2=C(C)C(CCC(=O)O[Si](C)(C)C)=C(CC3=C(CCC(=O)O[Si](C)(C)C)C(C)=C(/C=C4\NC(=O)C(C)=C4C=C)[NH]3)N2[Si](C)(C)C)NC1=O5049.5Semi standard non polar33892256
(4E,15Z)-Bilirubin,3TMS,isomer #1C=CC1=C(C)/C(=C\C2=C(C)C(CCC(=O)O[Si](C)(C)C)=C(CC3=C(CCC(=O)O[Si](C)(C)C)C(C)=C(/C=C4\NC(=O)C(C)=C4C=C)[NH]3)N2[Si](C)(C)C)NC1=O4650.2Standard non polar33892256
(4E,15Z)-Bilirubin,3TMS,isomer #1C=CC1=C(C)/C(=C\C2=C(C)C(CCC(=O)O[Si](C)(C)C)=C(CC3=C(CCC(=O)O[Si](C)(C)C)C(C)=C(/C=C4\NC(=O)C(C)=C4C=C)[NH]3)N2[Si](C)(C)C)NC1=O7011.2Standard polar33892256
(4E,15Z)-Bilirubin,3TMS,isomer #10C=CC1=C(C)/C(=C\C2=C(C)C(CCC(=O)O)=C(CC3=C(CCC(=O)O[Si](C)(C)C)C(C)=C(/C=C4/C(C=C)=C(C)C(=O)N4[Si](C)(C)C)[NH]3)[NH]2)N([Si](C)(C)C)C1=O4754.1Semi standard non polar33892256
(4E,15Z)-Bilirubin,3TMS,isomer #10C=CC1=C(C)/C(=C\C2=C(C)C(CCC(=O)O)=C(CC3=C(CCC(=O)O[Si](C)(C)C)C(C)=C(/C=C4/C(C=C)=C(C)C(=O)N4[Si](C)(C)C)[NH]3)[NH]2)N([Si](C)(C)C)C1=O4148.0Standard non polar33892256
(4E,15Z)-Bilirubin,3TMS,isomer #10C=CC1=C(C)/C(=C\C2=C(C)C(CCC(=O)O)=C(CC3=C(CCC(=O)O[Si](C)(C)C)C(C)=C(/C=C4/C(C=C)=C(C)C(=O)N4[Si](C)(C)C)[NH]3)[NH]2)N([Si](C)(C)C)C1=O6293.9Standard polar33892256
(4E,15Z)-Bilirubin,3TMS,isomer #11C=CC1=C(C)/C(=C\C2=C(C)C(CCC(=O)O[Si](C)(C)C)=C(CC3=C(CCC(=O)O)C(C)=C(/C=C4\NC(=O)C(C)=C4C=C)N3[Si](C)(C)C)N2[Si](C)(C)C)NC1=O5142.7Semi standard non polar33892256
(4E,15Z)-Bilirubin,3TMS,isomer #11C=CC1=C(C)/C(=C\C2=C(C)C(CCC(=O)O[Si](C)(C)C)=C(CC3=C(CCC(=O)O)C(C)=C(/C=C4\NC(=O)C(C)=C4C=C)N3[Si](C)(C)C)N2[Si](C)(C)C)NC1=O4758.6Standard non polar33892256
(4E,15Z)-Bilirubin,3TMS,isomer #11C=CC1=C(C)/C(=C\C2=C(C)C(CCC(=O)O[Si](C)(C)C)=C(CC3=C(CCC(=O)O)C(C)=C(/C=C4\NC(=O)C(C)=C4C=C)N3[Si](C)(C)C)N2[Si](C)(C)C)NC1=O7056.3Standard polar33892256
(4E,15Z)-Bilirubin,3TMS,isomer #12C=CC1=C(C)/C(=C\C2=C(C)C(CCC(=O)O[Si](C)(C)C)=C(CC3=C(CCC(=O)O)C(C)=C(/C=C4/C(C=C)=C(C)C(=O)N4[Si](C)(C)C)[NH]3)N2[Si](C)(C)C)NC1=O4956.6Semi standard non polar33892256
(4E,15Z)-Bilirubin,3TMS,isomer #12C=CC1=C(C)/C(=C\C2=C(C)C(CCC(=O)O[Si](C)(C)C)=C(CC3=C(CCC(=O)O)C(C)=C(/C=C4/C(C=C)=C(C)C(=O)N4[Si](C)(C)C)[NH]3)N2[Si](C)(C)C)NC1=O4450.3Standard non polar33892256
(4E,15Z)-Bilirubin,3TMS,isomer #12C=CC1=C(C)/C(=C\C2=C(C)C(CCC(=O)O[Si](C)(C)C)=C(CC3=C(CCC(=O)O)C(C)=C(/C=C4/C(C=C)=C(C)C(=O)N4[Si](C)(C)C)[NH]3)N2[Si](C)(C)C)NC1=O6697.8Standard polar33892256
(4E,15Z)-Bilirubin,3TMS,isomer #13C=CC1=C(C)/C(=C\C2=C(C)C(CCC(=O)O[Si](C)(C)C)=C(CC3=C(CCC(=O)O)C(C)=C(/C=C4\NC(=O)C(C)=C4C=C)[NH]3)N2[Si](C)(C)C)N([Si](C)(C)C)C1=O4954.1Semi standard non polar33892256
(4E,15Z)-Bilirubin,3TMS,isomer #13C=CC1=C(C)/C(=C\C2=C(C)C(CCC(=O)O[Si](C)(C)C)=C(CC3=C(CCC(=O)O)C(C)=C(/C=C4\NC(=O)C(C)=C4C=C)[NH]3)N2[Si](C)(C)C)N([Si](C)(C)C)C1=O4449.7Standard non polar33892256
(4E,15Z)-Bilirubin,3TMS,isomer #13C=CC1=C(C)/C(=C\C2=C(C)C(CCC(=O)O[Si](C)(C)C)=C(CC3=C(CCC(=O)O)C(C)=C(/C=C4\NC(=O)C(C)=C4C=C)[NH]3)N2[Si](C)(C)C)N([Si](C)(C)C)C1=O6704.1Standard polar33892256
(4E,15Z)-Bilirubin,3TMS,isomer #14C=CC1=C(C)/C(=C\C2=C(C)C(CCC(=O)O[Si](C)(C)C)=C(CC3=C(CCC(=O)O)C(C)=C(/C=C4/C(C=C)=C(C)C(=O)N4[Si](C)(C)C)N3[Si](C)(C)C)[NH]2)NC1=O4967.8Semi standard non polar33892256
(4E,15Z)-Bilirubin,3TMS,isomer #14C=CC1=C(C)/C(=C\C2=C(C)C(CCC(=O)O[Si](C)(C)C)=C(CC3=C(CCC(=O)O)C(C)=C(/C=C4/C(C=C)=C(C)C(=O)N4[Si](C)(C)C)N3[Si](C)(C)C)[NH]2)NC1=O4459.5Standard non polar33892256
(4E,15Z)-Bilirubin,3TMS,isomer #14C=CC1=C(C)/C(=C\C2=C(C)C(CCC(=O)O[Si](C)(C)C)=C(CC3=C(CCC(=O)O)C(C)=C(/C=C4/C(C=C)=C(C)C(=O)N4[Si](C)(C)C)N3[Si](C)(C)C)[NH]2)NC1=O6711.8Standard polar33892256
(4E,15Z)-Bilirubin,3TMS,isomer #15C=CC1=C(C)/C(=C\C2=C(C)C(CCC(=O)O[Si](C)(C)C)=C(CC3=C(CCC(=O)O)C(C)=C(/C=C4\NC(=O)C(C)=C4C=C)N3[Si](C)(C)C)[NH]2)N([Si](C)(C)C)C1=O4941.6Semi standard non polar33892256
(4E,15Z)-Bilirubin,3TMS,isomer #15C=CC1=C(C)/C(=C\C2=C(C)C(CCC(=O)O[Si](C)(C)C)=C(CC3=C(CCC(=O)O)C(C)=C(/C=C4\NC(=O)C(C)=C4C=C)N3[Si](C)(C)C)[NH]2)N([Si](C)(C)C)C1=O4443.3Standard non polar33892256
(4E,15Z)-Bilirubin,3TMS,isomer #15C=CC1=C(C)/C(=C\C2=C(C)C(CCC(=O)O[Si](C)(C)C)=C(CC3=C(CCC(=O)O)C(C)=C(/C=C4\NC(=O)C(C)=C4C=C)N3[Si](C)(C)C)[NH]2)N([Si](C)(C)C)C1=O6709.4Standard polar33892256
(4E,15Z)-Bilirubin,3TMS,isomer #16C=CC1=C(C)/C(=C\C2=C(C)C(CCC(=O)O[Si](C)(C)C)=C(CC3=C(CCC(=O)O)C(C)=C(/C=C4/C(C=C)=C(C)C(=O)N4[Si](C)(C)C)[NH]3)[NH]2)N([Si](C)(C)C)C1=O4754.2Semi standard non polar33892256
(4E,15Z)-Bilirubin,3TMS,isomer #16C=CC1=C(C)/C(=C\C2=C(C)C(CCC(=O)O[Si](C)(C)C)=C(CC3=C(CCC(=O)O)C(C)=C(/C=C4/C(C=C)=C(C)C(=O)N4[Si](C)(C)C)[NH]3)[NH]2)N([Si](C)(C)C)C1=O4147.5Standard non polar33892256
(4E,15Z)-Bilirubin,3TMS,isomer #16C=CC1=C(C)/C(=C\C2=C(C)C(CCC(=O)O[Si](C)(C)C)=C(CC3=C(CCC(=O)O)C(C)=C(/C=C4/C(C=C)=C(C)C(=O)N4[Si](C)(C)C)[NH]3)[NH]2)N([Si](C)(C)C)C1=O6293.9Standard polar33892256
(4E,15Z)-Bilirubin,3TMS,isomer #17C=CC1=C(C)/C(=C\C2=C(C)C(CCC(=O)O)=C(CC3=C(CCC(=O)O)C(C)=C(/C=C4/C(C=C)=C(C)C(=O)N4[Si](C)(C)C)N3[Si](C)(C)C)N2[Si](C)(C)C)NC1=O5070.9Semi standard non polar33892256
(4E,15Z)-Bilirubin,3TMS,isomer #17C=CC1=C(C)/C(=C\C2=C(C)C(CCC(=O)O)=C(CC3=C(CCC(=O)O)C(C)=C(/C=C4/C(C=C)=C(C)C(=O)N4[Si](C)(C)C)N3[Si](C)(C)C)N2[Si](C)(C)C)NC1=O4554.6Standard non polar33892256
(4E,15Z)-Bilirubin,3TMS,isomer #17C=CC1=C(C)/C(=C\C2=C(C)C(CCC(=O)O)=C(CC3=C(CCC(=O)O)C(C)=C(/C=C4/C(C=C)=C(C)C(=O)N4[Si](C)(C)C)N3[Si](C)(C)C)N2[Si](C)(C)C)NC1=O6777.6Standard polar33892256
(4E,15Z)-Bilirubin,3TMS,isomer #18C=CC1=C(C)/C(=C\C2=C(C)C(CCC(=O)O)=C(CC3=C(CCC(=O)O)C(C)=C(/C=C4/C(C=C)=C(C)C(=O)N4[Si](C)(C)C)[NH]3)N2[Si](C)(C)C)N([Si](C)(C)C)C1=O4858.8Semi standard non polar33892256
(4E,15Z)-Bilirubin,3TMS,isomer #18C=CC1=C(C)/C(=C\C2=C(C)C(CCC(=O)O)=C(CC3=C(CCC(=O)O)C(C)=C(/C=C4/C(C=C)=C(C)C(=O)N4[Si](C)(C)C)[NH]3)N2[Si](C)(C)C)N([Si](C)(C)C)C1=O4226.2Standard non polar33892256
(4E,15Z)-Bilirubin,3TMS,isomer #18C=CC1=C(C)/C(=C\C2=C(C)C(CCC(=O)O)=C(CC3=C(CCC(=O)O)C(C)=C(/C=C4/C(C=C)=C(C)C(=O)N4[Si](C)(C)C)[NH]3)N2[Si](C)(C)C)N([Si](C)(C)C)C1=O6360.8Standard polar33892256
(4E,15Z)-Bilirubin,3TMS,isomer #19C=CC1=C(C)/C(=C\C2=C(C)C(CCC(=O)O)=C(CC3=C(CCC(=O)O)C(C)=C(/C=C4/C(C=C)=C(C)C(=O)N4[Si](C)(C)C)N3[Si](C)(C)C)[NH]2)N([Si](C)(C)C)C1=O4855.6Semi standard non polar33892256
(4E,15Z)-Bilirubin,3TMS,isomer #19C=CC1=C(C)/C(=C\C2=C(C)C(CCC(=O)O)=C(CC3=C(CCC(=O)O)C(C)=C(/C=C4/C(C=C)=C(C)C(=O)N4[Si](C)(C)C)N3[Si](C)(C)C)[NH]2)N([Si](C)(C)C)C1=O4223.1Standard non polar33892256
(4E,15Z)-Bilirubin,3TMS,isomer #19C=CC1=C(C)/C(=C\C2=C(C)C(CCC(=O)O)=C(CC3=C(CCC(=O)O)C(C)=C(/C=C4/C(C=C)=C(C)C(=O)N4[Si](C)(C)C)N3[Si](C)(C)C)[NH]2)N([Si](C)(C)C)C1=O6362.1Standard polar33892256
(4E,15Z)-Bilirubin,3TMS,isomer #2C=CC1=C(C)/C(=C\C2=C(C)C(CCC(=O)O[Si](C)(C)C)=C(CC3=C(CCC(=O)O[Si](C)(C)C)C(C)=C(/C=C4\NC(=O)C(C)=C4C=C)N3[Si](C)(C)C)[NH]2)NC1=O5050.0Semi standard non polar33892256
(4E,15Z)-Bilirubin,3TMS,isomer #2C=CC1=C(C)/C(=C\C2=C(C)C(CCC(=O)O[Si](C)(C)C)=C(CC3=C(CCC(=O)O[Si](C)(C)C)C(C)=C(/C=C4\NC(=O)C(C)=C4C=C)N3[Si](C)(C)C)[NH]2)NC1=O4652.7Standard non polar33892256
(4E,15Z)-Bilirubin,3TMS,isomer #2C=CC1=C(C)/C(=C\C2=C(C)C(CCC(=O)O[Si](C)(C)C)=C(CC3=C(CCC(=O)O[Si](C)(C)C)C(C)=C(/C=C4\NC(=O)C(C)=C4C=C)N3[Si](C)(C)C)[NH]2)NC1=O7013.1Standard polar33892256
(4E,15Z)-Bilirubin,3TMS,isomer #20C=CC1=C(C)/C(=C\C2=C(C)C(CCC(=O)O)=C(CC3=C(CCC(=O)O)C(C)=C(/C=C4\NC(=O)C(C)=C4C=C)N3[Si](C)(C)C)N2[Si](C)(C)C)N([Si](C)(C)C)C1=O5067.6Semi standard non polar33892256
(4E,15Z)-Bilirubin,3TMS,isomer #20C=CC1=C(C)/C(=C\C2=C(C)C(CCC(=O)O)=C(CC3=C(CCC(=O)O)C(C)=C(/C=C4\NC(=O)C(C)=C4C=C)N3[Si](C)(C)C)N2[Si](C)(C)C)N([Si](C)(C)C)C1=O4548.0Standard non polar33892256
(4E,15Z)-Bilirubin,3TMS,isomer #20C=CC1=C(C)/C(=C\C2=C(C)C(CCC(=O)O)=C(CC3=C(CCC(=O)O)C(C)=C(/C=C4\NC(=O)C(C)=C4C=C)N3[Si](C)(C)C)N2[Si](C)(C)C)N([Si](C)(C)C)C1=O6773.8Standard polar33892256
(4E,15Z)-Bilirubin,3TMS,isomer #3C=CC1=C(C)/C(=C\C2=C(C)C(CCC(=O)O[Si](C)(C)C)=C(CC3=C(CCC(=O)O[Si](C)(C)C)C(C)=C(/C=C4/C(C=C)=C(C)C(=O)N4[Si](C)(C)C)[NH]3)[NH]2)NC1=O4880.1Semi standard non polar33892256
(4E,15Z)-Bilirubin,3TMS,isomer #3C=CC1=C(C)/C(=C\C2=C(C)C(CCC(=O)O[Si](C)(C)C)=C(CC3=C(CCC(=O)O[Si](C)(C)C)C(C)=C(/C=C4/C(C=C)=C(C)C(=O)N4[Si](C)(C)C)[NH]3)[NH]2)NC1=O4366.0Standard non polar33892256
(4E,15Z)-Bilirubin,3TMS,isomer #3C=CC1=C(C)/C(=C\C2=C(C)C(CCC(=O)O[Si](C)(C)C)=C(CC3=C(CCC(=O)O[Si](C)(C)C)C(C)=C(/C=C4/C(C=C)=C(C)C(=O)N4[Si](C)(C)C)[NH]3)[NH]2)NC1=O6657.5Standard polar33892256
(4E,15Z)-Bilirubin,3TMS,isomer #4C=CC1=C(C)/C(=C\C2=C(C)C(CCC(=O)O[Si](C)(C)C)=C(CC3=C(CCC(=O)O[Si](C)(C)C)C(C)=C(/C=C4\NC(=O)C(C)=C4C=C)[NH]3)[NH]2)N([Si](C)(C)C)C1=O4872.4Semi standard non polar33892256
(4E,15Z)-Bilirubin,3TMS,isomer #4C=CC1=C(C)/C(=C\C2=C(C)C(CCC(=O)O[Si](C)(C)C)=C(CC3=C(CCC(=O)O[Si](C)(C)C)C(C)=C(/C=C4\NC(=O)C(C)=C4C=C)[NH]3)[NH]2)N([Si](C)(C)C)C1=O4357.8Standard non polar33892256
(4E,15Z)-Bilirubin,3TMS,isomer #4C=CC1=C(C)/C(=C\C2=C(C)C(CCC(=O)O[Si](C)(C)C)=C(CC3=C(CCC(=O)O[Si](C)(C)C)C(C)=C(/C=C4\NC(=O)C(C)=C4C=C)[NH]3)[NH]2)N([Si](C)(C)C)C1=O6666.1Standard polar33892256
(4E,15Z)-Bilirubin,3TMS,isomer #5C=CC1=C(C)/C(=C\C2=C(C)C(CCC(=O)O)=C(CC3=C(CCC(=O)O[Si](C)(C)C)C(C)=C(/C=C4\NC(=O)C(C)=C4C=C)N3[Si](C)(C)C)N2[Si](C)(C)C)NC1=O5143.0Semi standard non polar33892256
(4E,15Z)-Bilirubin,3TMS,isomer #5C=CC1=C(C)/C(=C\C2=C(C)C(CCC(=O)O)=C(CC3=C(CCC(=O)O[Si](C)(C)C)C(C)=C(/C=C4\NC(=O)C(C)=C4C=C)N3[Si](C)(C)C)N2[Si](C)(C)C)NC1=O4758.8Standard non polar33892256
(4E,15Z)-Bilirubin,3TMS,isomer #5C=CC1=C(C)/C(=C\C2=C(C)C(CCC(=O)O)=C(CC3=C(CCC(=O)O[Si](C)(C)C)C(C)=C(/C=C4\NC(=O)C(C)=C4C=C)N3[Si](C)(C)C)N2[Si](C)(C)C)NC1=O7056.4Standard polar33892256
(4E,15Z)-Bilirubin,3TMS,isomer #6C=CC1=C(C)/C(=C\C2=C(C)C(CCC(=O)O)=C(CC3=C(CCC(=O)O[Si](C)(C)C)C(C)=C(/C=C4/C(C=C)=C(C)C(=O)N4[Si](C)(C)C)[NH]3)N2[Si](C)(C)C)NC1=O4956.8Semi standard non polar33892256
(4E,15Z)-Bilirubin,3TMS,isomer #6C=CC1=C(C)/C(=C\C2=C(C)C(CCC(=O)O)=C(CC3=C(CCC(=O)O[Si](C)(C)C)C(C)=C(/C=C4/C(C=C)=C(C)C(=O)N4[Si](C)(C)C)[NH]3)N2[Si](C)(C)C)NC1=O4450.5Standard non polar33892256
(4E,15Z)-Bilirubin,3TMS,isomer #6C=CC1=C(C)/C(=C\C2=C(C)C(CCC(=O)O)=C(CC3=C(CCC(=O)O[Si](C)(C)C)C(C)=C(/C=C4/C(C=C)=C(C)C(=O)N4[Si](C)(C)C)[NH]3)N2[Si](C)(C)C)NC1=O6705.8Standard polar33892256
(4E,15Z)-Bilirubin,3TMS,isomer #7C=CC1=C(C)/C(=C\C2=C(C)C(CCC(=O)O)=C(CC3=C(CCC(=O)O[Si](C)(C)C)C(C)=C(/C=C4\NC(=O)C(C)=C4C=C)[NH]3)N2[Si](C)(C)C)N([Si](C)(C)C)C1=O4952.3Semi standard non polar33892256
(4E,15Z)-Bilirubin,3TMS,isomer #7C=CC1=C(C)/C(=C\C2=C(C)C(CCC(=O)O)=C(CC3=C(CCC(=O)O[Si](C)(C)C)C(C)=C(/C=C4\NC(=O)C(C)=C4C=C)[NH]3)N2[Si](C)(C)C)N([Si](C)(C)C)C1=O4450.8Standard non polar33892256
(4E,15Z)-Bilirubin,3TMS,isomer #7C=CC1=C(C)/C(=C\C2=C(C)C(CCC(=O)O)=C(CC3=C(CCC(=O)O[Si](C)(C)C)C(C)=C(/C=C4\NC(=O)C(C)=C4C=C)[NH]3)N2[Si](C)(C)C)N([Si](C)(C)C)C1=O6712.0Standard polar33892256
(4E,15Z)-Bilirubin,3TMS,isomer #8C=CC1=C(C)/C(=C\C2=C(C)C(CCC(=O)O)=C(CC3=C(CCC(=O)O[Si](C)(C)C)C(C)=C(/C=C4/C(C=C)=C(C)C(=O)N4[Si](C)(C)C)N3[Si](C)(C)C)[NH]2)NC1=O4968.9Semi standard non polar33892256
(4E,15Z)-Bilirubin,3TMS,isomer #8C=CC1=C(C)/C(=C\C2=C(C)C(CCC(=O)O)=C(CC3=C(CCC(=O)O[Si](C)(C)C)C(C)=C(/C=C4/C(C=C)=C(C)C(=O)N4[Si](C)(C)C)N3[Si](C)(C)C)[NH]2)NC1=O4459.4Standard non polar33892256
(4E,15Z)-Bilirubin,3TMS,isomer #8C=CC1=C(C)/C(=C\C2=C(C)C(CCC(=O)O)=C(CC3=C(CCC(=O)O[Si](C)(C)C)C(C)=C(/C=C4/C(C=C)=C(C)C(=O)N4[Si](C)(C)C)N3[Si](C)(C)C)[NH]2)NC1=O6703.9Standard polar33892256
(4E,15Z)-Bilirubin,3TMS,isomer #9C=CC1=C(C)/C(=C\C2=C(C)C(CCC(=O)O)=C(CC3=C(CCC(=O)O[Si](C)(C)C)C(C)=C(/C=C4\NC(=O)C(C)=C4C=C)N3[Si](C)(C)C)[NH]2)N([Si](C)(C)C)C1=O4942.3Semi standard non polar33892256
(4E,15Z)-Bilirubin,3TMS,isomer #9C=CC1=C(C)/C(=C\C2=C(C)C(CCC(=O)O)=C(CC3=C(CCC(=O)O[Si](C)(C)C)C(C)=C(/C=C4\NC(=O)C(C)=C4C=C)N3[Si](C)(C)C)[NH]2)N([Si](C)(C)C)C1=O4443.5Standard non polar33892256
(4E,15Z)-Bilirubin,3TMS,isomer #9C=CC1=C(C)/C(=C\C2=C(C)C(CCC(=O)O)=C(CC3=C(CCC(=O)O[Si](C)(C)C)C(C)=C(/C=C4\NC(=O)C(C)=C4C=C)N3[Si](C)(C)C)[NH]2)N([Si](C)(C)C)C1=O6701.5Standard polar33892256
(4E,15Z)-Bilirubin,4TMS,isomer #1C=CC1=C(C)/C(=C\C2=C(C)C(CCC(=O)O[Si](C)(C)C)=C(CC3=C(CCC(=O)O[Si](C)(C)C)C(C)=C(/C=C4\NC(=O)C(C)=C4C=C)N3[Si](C)(C)C)N2[Si](C)(C)C)NC1=O4983.7Semi standard non polar33892256
(4E,15Z)-Bilirubin,4TMS,isomer #1C=CC1=C(C)/C(=C\C2=C(C)C(CCC(=O)O[Si](C)(C)C)=C(CC3=C(CCC(=O)O[Si](C)(C)C)C(C)=C(/C=C4\NC(=O)C(C)=C4C=C)N3[Si](C)(C)C)N2[Si](C)(C)C)NC1=O4738.8Standard non polar33892256
(4E,15Z)-Bilirubin,4TMS,isomer #1C=CC1=C(C)/C(=C\C2=C(C)C(CCC(=O)O[Si](C)(C)C)=C(CC3=C(CCC(=O)O[Si](C)(C)C)C(C)=C(/C=C4\NC(=O)C(C)=C4C=C)N3[Si](C)(C)C)N2[Si](C)(C)C)NC1=O6778.6Standard polar33892256
(4E,15Z)-Bilirubin,4TMS,isomer #10C=CC1=C(C)/C(=C\C2=C(C)C(CCC(=O)O)=C(CC3=C(CCC(=O)O[Si](C)(C)C)C(C)=C(/C=C4/C(C=C)=C(C)C(=O)N4[Si](C)(C)C)N3[Si](C)(C)C)[NH]2)N([Si](C)(C)C)C1=O4735.8Semi standard non polar33892256
(4E,15Z)-Bilirubin,4TMS,isomer #10C=CC1=C(C)/C(=C\C2=C(C)C(CCC(=O)O)=C(CC3=C(CCC(=O)O[Si](C)(C)C)C(C)=C(/C=C4/C(C=C)=C(C)C(=O)N4[Si](C)(C)C)N3[Si](C)(C)C)[NH]2)N([Si](C)(C)C)C1=O4237.9Standard non polar33892256
(4E,15Z)-Bilirubin,4TMS,isomer #10C=CC1=C(C)/C(=C\C2=C(C)C(CCC(=O)O)=C(CC3=C(CCC(=O)O[Si](C)(C)C)C(C)=C(/C=C4/C(C=C)=C(C)C(=O)N4[Si](C)(C)C)N3[Si](C)(C)C)[NH]2)N([Si](C)(C)C)C1=O6041.7Standard polar33892256
(4E,15Z)-Bilirubin,4TMS,isomer #11C=CC1=C(C)/C(=C\C2=C(C)C(CCC(=O)O[Si](C)(C)C)=C(CC3=C(CCC(=O)O)C(C)=C(/C=C4/C(C=C)=C(C)C(=O)N4[Si](C)(C)C)N3[Si](C)(C)C)N2[Si](C)(C)C)NC1=O4942.9Semi standard non polar33892256
(4E,15Z)-Bilirubin,4TMS,isomer #11C=CC1=C(C)/C(=C\C2=C(C)C(CCC(=O)O[Si](C)(C)C)=C(CC3=C(CCC(=O)O)C(C)=C(/C=C4/C(C=C)=C(C)C(=O)N4[Si](C)(C)C)N3[Si](C)(C)C)N2[Si](C)(C)C)NC1=O4540.7Standard non polar33892256
(4E,15Z)-Bilirubin,4TMS,isomer #11C=CC1=C(C)/C(=C\C2=C(C)C(CCC(=O)O[Si](C)(C)C)=C(CC3=C(CCC(=O)O)C(C)=C(/C=C4/C(C=C)=C(C)C(=O)N4[Si](C)(C)C)N3[Si](C)(C)C)N2[Si](C)(C)C)NC1=O6457.0Standard polar33892256
(4E,15Z)-Bilirubin,4TMS,isomer #12C=CC1=C(C)/C(=C\C2=C(C)C(CCC(=O)O[Si](C)(C)C)=C(CC3=C(CCC(=O)O)C(C)=C(/C=C4\NC(=O)C(C)=C4C=C)N3[Si](C)(C)C)N2[Si](C)(C)C)N([Si](C)(C)C)C1=O4935.5Semi standard non polar33892256
(4E,15Z)-Bilirubin,4TMS,isomer #12C=CC1=C(C)/C(=C\C2=C(C)C(CCC(=O)O[Si](C)(C)C)=C(CC3=C(CCC(=O)O)C(C)=C(/C=C4\NC(=O)C(C)=C4C=C)N3[Si](C)(C)C)N2[Si](C)(C)C)N([Si](C)(C)C)C1=O4532.3Standard non polar33892256
(4E,15Z)-Bilirubin,4TMS,isomer #12C=CC1=C(C)/C(=C\C2=C(C)C(CCC(=O)O[Si](C)(C)C)=C(CC3=C(CCC(=O)O)C(C)=C(/C=C4\NC(=O)C(C)=C4C=C)N3[Si](C)(C)C)N2[Si](C)(C)C)N([Si](C)(C)C)C1=O6460.5Standard polar33892256
(4E,15Z)-Bilirubin,4TMS,isomer #13C=CC1=C(C)/C(=C\C2=C(C)C(CCC(=O)O[Si](C)(C)C)=C(CC3=C(CCC(=O)O)C(C)=C(/C=C4/C(C=C)=C(C)C(=O)N4[Si](C)(C)C)[NH]3)N2[Si](C)(C)C)N([Si](C)(C)C)C1=O4736.7Semi standard non polar33892256
(4E,15Z)-Bilirubin,4TMS,isomer #13C=CC1=C(C)/C(=C\C2=C(C)C(CCC(=O)O[Si](C)(C)C)=C(CC3=C(CCC(=O)O)C(C)=C(/C=C4/C(C=C)=C(C)C(=O)N4[Si](C)(C)C)[NH]3)N2[Si](C)(C)C)N([Si](C)(C)C)C1=O4240.6Standard non polar33892256
(4E,15Z)-Bilirubin,4TMS,isomer #13C=CC1=C(C)/C(=C\C2=C(C)C(CCC(=O)O[Si](C)(C)C)=C(CC3=C(CCC(=O)O)C(C)=C(/C=C4/C(C=C)=C(C)C(=O)N4[Si](C)(C)C)[NH]3)N2[Si](C)(C)C)N([Si](C)(C)C)C1=O6042.1Standard polar33892256
(4E,15Z)-Bilirubin,4TMS,isomer #14C=CC1=C(C)/C(=C\C2=C(C)C(CCC(=O)O[Si](C)(C)C)=C(CC3=C(CCC(=O)O)C(C)=C(/C=C4/C(C=C)=C(C)C(=O)N4[Si](C)(C)C)N3[Si](C)(C)C)[NH]2)N([Si](C)(C)C)C1=O4735.4Semi standard non polar33892256
(4E,15Z)-Bilirubin,4TMS,isomer #14C=CC1=C(C)/C(=C\C2=C(C)C(CCC(=O)O[Si](C)(C)C)=C(CC3=C(CCC(=O)O)C(C)=C(/C=C4/C(C=C)=C(C)C(=O)N4[Si](C)(C)C)N3[Si](C)(C)C)[NH]2)N([Si](C)(C)C)C1=O4237.1Standard non polar33892256
(4E,15Z)-Bilirubin,4TMS,isomer #14C=CC1=C(C)/C(=C\C2=C(C)C(CCC(=O)O[Si](C)(C)C)=C(CC3=C(CCC(=O)O)C(C)=C(/C=C4/C(C=C)=C(C)C(=O)N4[Si](C)(C)C)N3[Si](C)(C)C)[NH]2)N([Si](C)(C)C)C1=O6048.0Standard polar33892256
(4E,15Z)-Bilirubin,4TMS,isomer #15C=CC1=C(C)/C(=C\C2=C(C)C(CCC(=O)O)=C(CC3=C(CCC(=O)O)C(C)=C(/C=C4/C(C=C)=C(C)C(=O)N4[Si](C)(C)C)N3[Si](C)(C)C)N2[Si](C)(C)C)N([Si](C)(C)C)C1=O4887.2Semi standard non polar33892256
(4E,15Z)-Bilirubin,4TMS,isomer #15C=CC1=C(C)/C(=C\C2=C(C)C(CCC(=O)O)=C(CC3=C(CCC(=O)O)C(C)=C(/C=C4/C(C=C)=C(C)C(=O)N4[Si](C)(C)C)N3[Si](C)(C)C)N2[Si](C)(C)C)N([Si](C)(C)C)C1=O4311.5Standard non polar33892256
(4E,15Z)-Bilirubin,4TMS,isomer #15C=CC1=C(C)/C(=C\C2=C(C)C(CCC(=O)O)=C(CC3=C(CCC(=O)O)C(C)=C(/C=C4/C(C=C)=C(C)C(=O)N4[Si](C)(C)C)N3[Si](C)(C)C)N2[Si](C)(C)C)N([Si](C)(C)C)C1=O6122.5Standard polar33892256
(4E,15Z)-Bilirubin,4TMS,isomer #2C=CC1=C(C)/C(=C\C2=C(C)C(CCC(=O)O[Si](C)(C)C)=C(CC3=C(CCC(=O)O[Si](C)(C)C)C(C)=C(/C=C4/C(C=C)=C(C)C(=O)N4[Si](C)(C)C)[NH]3)N2[Si](C)(C)C)NC1=O4841.6Semi standard non polar33892256
(4E,15Z)-Bilirubin,4TMS,isomer #2C=CC1=C(C)/C(=C\C2=C(C)C(CCC(=O)O[Si](C)(C)C)=C(CC3=C(CCC(=O)O[Si](C)(C)C)C(C)=C(/C=C4/C(C=C)=C(C)C(=O)N4[Si](C)(C)C)[NH]3)N2[Si](C)(C)C)NC1=O4439.7Standard non polar33892256
(4E,15Z)-Bilirubin,4TMS,isomer #2C=CC1=C(C)/C(=C\C2=C(C)C(CCC(=O)O[Si](C)(C)C)=C(CC3=C(CCC(=O)O[Si](C)(C)C)C(C)=C(/C=C4/C(C=C)=C(C)C(=O)N4[Si](C)(C)C)[NH]3)N2[Si](C)(C)C)NC1=O6404.0Standard polar33892256
(4E,15Z)-Bilirubin,4TMS,isomer #3C=CC1=C(C)/C(=C\C2=C(C)C(CCC(=O)O[Si](C)(C)C)=C(CC3=C(CCC(=O)O[Si](C)(C)C)C(C)=C(/C=C4\NC(=O)C(C)=C4C=C)[NH]3)N2[Si](C)(C)C)N([Si](C)(C)C)C1=O4842.8Semi standard non polar33892256
(4E,15Z)-Bilirubin,4TMS,isomer #3C=CC1=C(C)/C(=C\C2=C(C)C(CCC(=O)O[Si](C)(C)C)=C(CC3=C(CCC(=O)O[Si](C)(C)C)C(C)=C(/C=C4\NC(=O)C(C)=C4C=C)[NH]3)N2[Si](C)(C)C)N([Si](C)(C)C)C1=O4439.2Standard non polar33892256
(4E,15Z)-Bilirubin,4TMS,isomer #3C=CC1=C(C)/C(=C\C2=C(C)C(CCC(=O)O[Si](C)(C)C)=C(CC3=C(CCC(=O)O[Si](C)(C)C)C(C)=C(/C=C4\NC(=O)C(C)=C4C=C)[NH]3)N2[Si](C)(C)C)N([Si](C)(C)C)C1=O6416.6Standard polar33892256
(4E,15Z)-Bilirubin,4TMS,isomer #4C=CC1=C(C)/C(=C\C2=C(C)C(CCC(=O)O[Si](C)(C)C)=C(CC3=C(CCC(=O)O[Si](C)(C)C)C(C)=C(/C=C4/C(C=C)=C(C)C(=O)N4[Si](C)(C)C)N3[Si](C)(C)C)[NH]2)NC1=O4851.5Semi standard non polar33892256
(4E,15Z)-Bilirubin,4TMS,isomer #4C=CC1=C(C)/C(=C\C2=C(C)C(CCC(=O)O[Si](C)(C)C)=C(CC3=C(CCC(=O)O[Si](C)(C)C)C(C)=C(/C=C4/C(C=C)=C(C)C(=O)N4[Si](C)(C)C)N3[Si](C)(C)C)[NH]2)NC1=O4447.6Standard non polar33892256
(4E,15Z)-Bilirubin,4TMS,isomer #4C=CC1=C(C)/C(=C\C2=C(C)C(CCC(=O)O[Si](C)(C)C)=C(CC3=C(CCC(=O)O[Si](C)(C)C)C(C)=C(/C=C4/C(C=C)=C(C)C(=O)N4[Si](C)(C)C)N3[Si](C)(C)C)[NH]2)NC1=O6407.8Standard polar33892256
(4E,15Z)-Bilirubin,4TMS,isomer #5C=CC1=C(C)/C(=C\C2=C(C)C(CCC(=O)O[Si](C)(C)C)=C(CC3=C(CCC(=O)O[Si](C)(C)C)C(C)=C(/C=C4\NC(=O)C(C)=C4C=C)N3[Si](C)(C)C)[NH]2)N([Si](C)(C)C)C1=O4835.9Semi standard non polar33892256
(4E,15Z)-Bilirubin,4TMS,isomer #5C=CC1=C(C)/C(=C\C2=C(C)C(CCC(=O)O[Si](C)(C)C)=C(CC3=C(CCC(=O)O[Si](C)(C)C)C(C)=C(/C=C4\NC(=O)C(C)=C4C=C)N3[Si](C)(C)C)[NH]2)N([Si](C)(C)C)C1=O4432.5Standard non polar33892256
(4E,15Z)-Bilirubin,4TMS,isomer #5C=CC1=C(C)/C(=C\C2=C(C)C(CCC(=O)O[Si](C)(C)C)=C(CC3=C(CCC(=O)O[Si](C)(C)C)C(C)=C(/C=C4\NC(=O)C(C)=C4C=C)N3[Si](C)(C)C)[NH]2)N([Si](C)(C)C)C1=O6413.7Standard polar33892256
(4E,15Z)-Bilirubin,4TMS,isomer #6C=CC1=C(C)/C(=C\C2=C(C)C(CCC(=O)O[Si](C)(C)C)=C(CC3=C(CCC(=O)O[Si](C)(C)C)C(C)=C(/C=C4/C(C=C)=C(C)C(=O)N4[Si](C)(C)C)[NH]3)[NH]2)N([Si](C)(C)C)C1=O4659.8Semi standard non polar33892256
(4E,15Z)-Bilirubin,4TMS,isomer #6C=CC1=C(C)/C(=C\C2=C(C)C(CCC(=O)O[Si](C)(C)C)=C(CC3=C(CCC(=O)O[Si](C)(C)C)C(C)=C(/C=C4/C(C=C)=C(C)C(=O)N4[Si](C)(C)C)[NH]3)[NH]2)N([Si](C)(C)C)C1=O4175.7Standard non polar33892256
(4E,15Z)-Bilirubin,4TMS,isomer #6C=CC1=C(C)/C(=C\C2=C(C)C(CCC(=O)O[Si](C)(C)C)=C(CC3=C(CCC(=O)O[Si](C)(C)C)C(C)=C(/C=C4/C(C=C)=C(C)C(=O)N4[Si](C)(C)C)[NH]3)[NH]2)N([Si](C)(C)C)C1=O5986.5Standard polar33892256
(4E,15Z)-Bilirubin,4TMS,isomer #7C=CC1=C(C)/C(=C\C2=C(C)C(CCC(=O)O)=C(CC3=C(CCC(=O)O[Si](C)(C)C)C(C)=C(/C=C4/C(C=C)=C(C)C(=O)N4[Si](C)(C)C)N3[Si](C)(C)C)N2[Si](C)(C)C)NC1=O4943.2Semi standard non polar33892256
(4E,15Z)-Bilirubin,4TMS,isomer #7C=CC1=C(C)/C(=C\C2=C(C)C(CCC(=O)O)=C(CC3=C(CCC(=O)O[Si](C)(C)C)C(C)=C(/C=C4/C(C=C)=C(C)C(=O)N4[Si](C)(C)C)N3[Si](C)(C)C)N2[Si](C)(C)C)NC1=O4541.0Standard non polar33892256
(4E,15Z)-Bilirubin,4TMS,isomer #7C=CC1=C(C)/C(=C\C2=C(C)C(CCC(=O)O)=C(CC3=C(CCC(=O)O[Si](C)(C)C)C(C)=C(/C=C4/C(C=C)=C(C)C(=O)N4[Si](C)(C)C)N3[Si](C)(C)C)N2[Si](C)(C)C)NC1=O6457.1Standard polar33892256
(4E,15Z)-Bilirubin,4TMS,isomer #8C=CC1=C(C)/C(=C\C2=C(C)C(CCC(=O)O)=C(CC3=C(CCC(=O)O[Si](C)(C)C)C(C)=C(/C=C4\NC(=O)C(C)=C4C=C)N3[Si](C)(C)C)N2[Si](C)(C)C)N([Si](C)(C)C)C1=O4935.2Semi standard non polar33892256
(4E,15Z)-Bilirubin,4TMS,isomer #8C=CC1=C(C)/C(=C\C2=C(C)C(CCC(=O)O)=C(CC3=C(CCC(=O)O[Si](C)(C)C)C(C)=C(/C=C4\NC(=O)C(C)=C4C=C)N3[Si](C)(C)C)N2[Si](C)(C)C)N([Si](C)(C)C)C1=O4532.9Standard non polar33892256
(4E,15Z)-Bilirubin,4TMS,isomer #8C=CC1=C(C)/C(=C\C2=C(C)C(CCC(=O)O)=C(CC3=C(CCC(=O)O[Si](C)(C)C)C(C)=C(/C=C4\NC(=O)C(C)=C4C=C)N3[Si](C)(C)C)N2[Si](C)(C)C)N([Si](C)(C)C)C1=O6460.5Standard polar33892256
(4E,15Z)-Bilirubin,4TMS,isomer #9C=CC1=C(C)/C(=C\C2=C(C)C(CCC(=O)O)=C(CC3=C(CCC(=O)O[Si](C)(C)C)C(C)=C(/C=C4/C(C=C)=C(C)C(=O)N4[Si](C)(C)C)[NH]3)N2[Si](C)(C)C)N([Si](C)(C)C)C1=O4736.2Semi standard non polar33892256
(4E,15Z)-Bilirubin,4TMS,isomer #9C=CC1=C(C)/C(=C\C2=C(C)C(CCC(=O)O)=C(CC3=C(CCC(=O)O[Si](C)(C)C)C(C)=C(/C=C4/C(C=C)=C(C)C(=O)N4[Si](C)(C)C)[NH]3)N2[Si](C)(C)C)N([Si](C)(C)C)C1=O4240.9Standard non polar33892256
(4E,15Z)-Bilirubin,4TMS,isomer #9C=CC1=C(C)/C(=C\C2=C(C)C(CCC(=O)O)=C(CC3=C(CCC(=O)O[Si](C)(C)C)C(C)=C(/C=C4/C(C=C)=C(C)C(=O)N4[Si](C)(C)C)[NH]3)N2[Si](C)(C)C)N([Si](C)(C)C)C1=O6048.3Standard polar33892256
(4E,15Z)-Bilirubin,1TBDMS,isomer #1C=CC1=C(C)/C(=C\C2=C(C)C(CCC(=O)O)=C(CC3=C(CCC(=O)O[Si](C)(C)C(C)(C)C)C(C)=C(/C=C4\NC(=O)C(C)=C4C=C)[NH]3)[NH]2)NC1=O5517.6Semi standard non polar33892256
(4E,15Z)-Bilirubin,1TBDMS,isomer #2C=CC1=C(C)/C(=C\C2=C(C)C(CCC(=O)O[Si](C)(C)C(C)(C)C)=C(CC3=C(CCC(=O)O)C(C)=C(/C=C4\NC(=O)C(C)=C4C=C)[NH]3)[NH]2)NC1=O5517.4Semi standard non polar33892256
(4E,15Z)-Bilirubin,1TBDMS,isomer #3C=CC1=C(C)/C(=C\C2=C(C)C(CCC(=O)O)=C(CC3=C(CCC(=O)O)C(C)=C(/C=C4/C(C=C)=C(C)C(=O)N4[Si](C)(C)C(C)(C)C)[NH]3)[NH]2)NC1=O5397.6Semi standard non polar33892256
(4E,15Z)-Bilirubin,1TBDMS,isomer #4C=CC1=C(C)/C(=C\C2=C(C)C(CCC(=O)O)=C(CC3=C(CCC(=O)O)C(C)=C(/C=C4\NC(=O)C(C)=C4C=C)[NH]3)N2[Si](C)(C)C(C)(C)C)NC1=O5504.5Semi standard non polar33892256
(4E,15Z)-Bilirubin,1TBDMS,isomer #5C=CC1=C(C)/C(=C\C2=C(C)C(CCC(=O)O)=C(CC3=C(CCC(=O)O)C(C)=C(/C=C4\NC(=O)C(C)=C4C=C)[NH]3)[NH]2)N([Si](C)(C)C(C)(C)C)C1=O5396.1Semi standard non polar33892256
(4E,15Z)-Bilirubin,1TBDMS,isomer #6C=CC1=C(C)/C(=C\C2=C(C)C(CCC(=O)O)=C(CC3=C(CCC(=O)O)C(C)=C(/C=C4\NC(=O)C(C)=C4C=C)N3[Si](C)(C)C(C)(C)C)[NH]2)NC1=O5507.7Semi standard non polar33892256
(4E,15Z)-Bilirubin,2TBDMS,isomer #1C=CC1=C(C)/C(=C\C2=C(C)C(CCC(=O)O[Si](C)(C)C(C)(C)C)=C(CC3=C(CCC(=O)O[Si](C)(C)C(C)(C)C)C(C)=C(/C=C4\NC(=O)C(C)=C4C=C)[NH]3)[NH]2)NC1=O5501.1Semi standard non polar33892256
(4E,15Z)-Bilirubin,2TBDMS,isomer #10C=CC1=C(C)/C(=C\C2=C(C)C(CCC(=O)O)=C(CC3=C(CCC(=O)O)C(C)=C(/C=C4/C(C=C)=C(C)C(=O)N4[Si](C)(C)C(C)(C)C)[NH]3)N2[Si](C)(C)C(C)(C)C)NC1=O5443.7Semi standard non polar33892256
(4E,15Z)-Bilirubin,2TBDMS,isomer #11C=CC1=C(C)/C(=C\C2=C(C)C(CCC(=O)O)=C(CC3=C(CCC(=O)O)C(C)=C(/C=C4/C(C=C)=C(C)C(=O)N4[Si](C)(C)C(C)(C)C)N3[Si](C)(C)C(C)(C)C)[NH]2)NC1=O5454.1Semi standard non polar33892256
(4E,15Z)-Bilirubin,2TBDMS,isomer #12C=CC1=C(C)/C(=C\C2=C(C)C(CCC(=O)O)=C(CC3=C(CCC(=O)O)C(C)=C(/C=C4/C(C=C)=C(C)C(=O)N4[Si](C)(C)C(C)(C)C)[NH]3)[NH]2)N([Si](C)(C)C(C)(C)C)C1=O5279.2Semi standard non polar33892256
(4E,15Z)-Bilirubin,2TBDMS,isomer #13C=CC1=C(C)/C(=C\C2=C(C)C(CCC(=O)O)=C(CC3=C(CCC(=O)O)C(C)=C(/C=C4\NC(=O)C(C)=C4C=C)N3[Si](C)(C)C(C)(C)C)N2[Si](C)(C)C(C)(C)C)NC1=O5578.0Semi standard non polar33892256
(4E,15Z)-Bilirubin,2TBDMS,isomer #14C=CC1=C(C)/C(=C\C2=C(C)C(CCC(=O)O)=C(CC3=C(CCC(=O)O)C(C)=C(/C=C4\NC(=O)C(C)=C4C=C)[NH]3)N2[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)C1=O5448.2Semi standard non polar33892256
(4E,15Z)-Bilirubin,2TBDMS,isomer #15C=CC1=C(C)/C(=C\C2=C(C)C(CCC(=O)O)=C(CC3=C(CCC(=O)O)C(C)=C(/C=C4\NC(=O)C(C)=C4C=C)N3[Si](C)(C)C(C)(C)C)[NH]2)N([Si](C)(C)C(C)(C)C)C1=O5435.0Semi standard non polar33892256
(4E,15Z)-Bilirubin,2TBDMS,isomer #2C=CC1=C(C)/C(=C\C2=C(C)C(CCC(=O)O)=C(CC3=C(CCC(=O)O[Si](C)(C)C(C)(C)C)C(C)=C(/C=C4\NC(=O)C(C)=C4C=C)[NH]3)N2[Si](C)(C)C(C)(C)C)NC1=O5512.2Semi standard non polar33892256
(4E,15Z)-Bilirubin,2TBDMS,isomer #3C=CC1=C(C)/C(=C\C2=C(C)C(CCC(=O)O)=C(CC3=C(CCC(=O)O[Si](C)(C)C(C)(C)C)C(C)=C(/C=C4\NC(=O)C(C)=C4C=C)N3[Si](C)(C)C(C)(C)C)[NH]2)NC1=O5511.3Semi standard non polar33892256
(4E,15Z)-Bilirubin,2TBDMS,isomer #4C=CC1=C(C)/C(=C\C2=C(C)C(CCC(=O)O)=C(CC3=C(CCC(=O)O[Si](C)(C)C(C)(C)C)C(C)=C(/C=C4/C(C=C)=C(C)C(=O)N4[Si](C)(C)C(C)(C)C)[NH]3)[NH]2)NC1=O5394.4Semi standard non polar33892256
(4E,15Z)-Bilirubin,2TBDMS,isomer #5C=CC1=C(C)/C(=C\C2=C(C)C(CCC(=O)O)=C(CC3=C(CCC(=O)O[Si](C)(C)C(C)(C)C)C(C)=C(/C=C4\NC(=O)C(C)=C4C=C)[NH]3)[NH]2)N([Si](C)(C)C(C)(C)C)C1=O5397.7Semi standard non polar33892256
(4E,15Z)-Bilirubin,2TBDMS,isomer #6C=CC1=C(C)/C(=C\C2=C(C)C(CCC(=O)O[Si](C)(C)C(C)(C)C)=C(CC3=C(CCC(=O)O)C(C)=C(/C=C4\NC(=O)C(C)=C4C=C)[NH]3)N2[Si](C)(C)C(C)(C)C)NC1=O5510.5Semi standard non polar33892256
(4E,15Z)-Bilirubin,2TBDMS,isomer #7C=CC1=C(C)/C(=C\C2=C(C)C(CCC(=O)O[Si](C)(C)C(C)(C)C)=C(CC3=C(CCC(=O)O)C(C)=C(/C=C4\NC(=O)C(C)=C4C=C)N3[Si](C)(C)C(C)(C)C)[NH]2)NC1=O5512.2Semi standard non polar33892256
(4E,15Z)-Bilirubin,2TBDMS,isomer #8C=CC1=C(C)/C(=C\C2=C(C)C(CCC(=O)O[Si](C)(C)C(C)(C)C)=C(CC3=C(CCC(=O)O)C(C)=C(/C=C4/C(C=C)=C(C)C(=O)N4[Si](C)(C)C(C)(C)C)[NH]3)[NH]2)NC1=O5394.3Semi standard non polar33892256
(4E,15Z)-Bilirubin,2TBDMS,isomer #9C=CC1=C(C)/C(=C\C2=C(C)C(CCC(=O)O[Si](C)(C)C(C)(C)C)=C(CC3=C(CCC(=O)O)C(C)=C(/C=C4\NC(=O)C(C)=C4C=C)[NH]3)[NH]2)N([Si](C)(C)C(C)(C)C)C1=O5398.1Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - (4E,15Z)-Bilirubin GC-MS ("(4E,15Z)-Bilirubin,1TMS,#1" TMS) - 70eV, PositiveNot Available2021-10-14Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - (4E,15Z)-Bilirubin GC-MS (TMS_1_1) - 70eV, PositiveNot Available2021-10-15Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - (4E,15Z)-Bilirubin GC-MS (TMS_1_2) - 70eV, PositiveNot Available2021-10-15Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - (4E,15Z)-Bilirubin GC-MS (TMS_1_3) - 70eV, PositiveNot Available2021-10-15Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - (4E,15Z)-Bilirubin GC-MS (TMS_1_4) - 70eV, PositiveNot Available2021-10-15Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - (4E,15Z)-Bilirubin GC-MS (TMS_1_5) - 70eV, PositiveNot Available2021-10-15Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - (4E,15Z)-Bilirubin GC-MS (TMS_1_6) - 70eV, PositiveNot Available2021-10-15Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - (4E,15Z)-Bilirubin GC-MS (TMS_2_1) - 70eV, PositiveNot Available2021-10-15Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - (4E,15Z)-Bilirubin GC-MS (TMS_2_2) - 70eV, PositiveNot Available2021-10-15Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - (4E,15Z)-Bilirubin GC-MS (TMS_2_3) - 70eV, PositiveNot Available2021-10-15Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - (4E,15Z)-Bilirubin GC-MS (TMS_2_4) - 70eV, PositiveNot Available2021-10-15Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - (4E,15Z)-Bilirubin GC-MS (TMS_2_5) - 70eV, PositiveNot Available2021-10-15Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - (4E,15Z)-Bilirubin GC-MS (TMS_2_6) - 70eV, PositiveNot Available2021-10-15Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - (4E,15Z)-Bilirubin GC-MS (TMS_2_7) - 70eV, PositiveNot Available2021-10-15Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - (4E,15Z)-Bilirubin GC-MS (TMS_2_8) - 70eV, PositiveNot Available2021-10-15Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - (4E,15Z)-Bilirubin GC-MS (TMS_2_9) - 70eV, PositiveNot Available2021-10-15Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - (4E,15Z)-Bilirubin GC-MS (TMS_2_10) - 70eV, PositiveNot Available2021-10-15Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - (4E,15Z)-Bilirubin GC-MS (TMS_2_11) - 70eV, PositiveNot Available2021-10-15Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - (4E,15Z)-Bilirubin GC-MS (TMS_2_12) - 70eV, PositiveNot Available2021-10-15Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - (4E,15Z)-Bilirubin GC-MS (TMS_2_13) - 70eV, PositiveNot Available2021-10-15Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - (4E,15Z)-Bilirubin GC-MS (TMS_2_14) - 70eV, PositiveNot Available2021-10-15Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - (4E,15Z)-Bilirubin GC-MS (TMS_2_15) - 70eV, PositiveNot Available2021-10-15Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - (4E,15Z)-Bilirubin GC-MS (TBDMS_1_1) - 70eV, PositiveNot Available2021-10-15Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - (4E,15Z)-Bilirubin GC-MS (TBDMS_1_2) - 70eV, PositiveNot Available2021-10-15Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - (4E,15Z)-Bilirubin GC-MS (TBDMS_1_3) - 70eV, PositiveNot Available2021-10-15Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental LC-MS/MSLC-MS/MS Spectrum - (4E,15Z)-Bilirubin LC-ESI-IT , negative-QTOFsplash10-000i-0090000000-50ff729317f07f6120b52018-05-25HMDB team, MONAView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (4E,15Z)-Bilirubin 10V, Positive-QTOFsplash10-014i-0000090000-651b4bf16c771e7c6f662019-02-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (4E,15Z)-Bilirubin 20V, Positive-QTOFsplash10-01dr-0110290000-4279e28059ff64b018302019-02-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (4E,15Z)-Bilirubin 40V, Positive-QTOFsplash10-0hox-3103930000-84aed34ed98f48f2e50f2019-02-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (4E,15Z)-Bilirubin 10V, Negative-QTOFsplash10-00lr-0000090000-3e6982456f8db869f1f92019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (4E,15Z)-Bilirubin 20V, Negative-QTOFsplash10-067r-1010190000-16aaef818cf422a2b1662019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (4E,15Z)-Bilirubin 40V, Negative-QTOFsplash10-052f-9010230000-4f5bb6a71d8961e424852019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (4E,15Z)-Bilirubin 10V, Positive-QTOFsplash10-00kr-0010090000-d21be2c11a0dfd17c6e92021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (4E,15Z)-Bilirubin 20V, Positive-QTOFsplash10-00kr-0030190000-749f82b203e182b3e46f2021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (4E,15Z)-Bilirubin 40V, Positive-QTOFsplash10-0kac-0291230000-962a583eff6dd8d5cf732021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (4E,15Z)-Bilirubin 10V, Negative-QTOFsplash10-001i-0010090000-467141ca1354a02b0aef2021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (4E,15Z)-Bilirubin 20V, Negative-QTOFsplash10-00s9-0030390000-ecd6322d5a093ef12c522021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (4E,15Z)-Bilirubin 40V, Negative-QTOFsplash10-000f-0090400000-57eee3679925f2fa12ee2021-09-25Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Experimental 1D NMR1H NMR Spectrum (1D, 600 MHz, 100%_DMSO, experimental)2018-05-25Wishart LabView Spectrum
Experimental 2D NMR[1H, 13C]-HSQC NMR Spectrum (2D, 600 MHz, 100%_DMSO, experimental)2018-05-25Wishart LabView Spectrum
Biological Properties
Cellular Locations
  • Cytoplasm
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB022070
KNApSAcK IDC00029828
Chemspider ID13628097
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkBilirubin
METLIN IDNot Available
PubChem Compound21252250
PDB IDNot Available
ChEBI ID72719
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceMcDonagh, Antony F.; Lightner, David A.; Wooldridge, Timothy A. Geometric isomerization of bilirubin-IXa and its dimethyl ester. Journal of the Chemical Society, Chemical Communications (1979), (3), 110-12.
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Kunikata T, Itoh S, Ozaki T, Kondo M, Isobe K, Onishi S: Formation of propentdyopents and biliverdin, oxidized metabolites of bilirubin, in infants receiving oxygen therapy. Pediatr Int. 2000 Aug;42(4):331-6. [PubMed:10986860 ]
  2. Wang SY, Yu CP, Pan YL, Zhou XR, Xin R, Wang Y, Ma WW, Gao R, Wang C, Wu YH: Metabolomics analysis of serum from subjects after occupational exposure to acrylamide using UPLC-MS. Mol Cell Endocrinol. 2017 Mar 15;444:67-75. doi: 10.1016/j.mce.2017.02.003. Epub 2017 Feb 3. [PubMed:28163100 ]