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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2005-11-16 15:48:42 UTC

Update Date

2021-09-07 16:24:29 UTC

HMDB ID

HMDB0000488

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

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI


  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

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


  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
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   -2.3854    3.6024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    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
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 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
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 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

$$$$

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
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  1  2  2  3
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 41 79  1  0
M  END

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

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

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

View in JSmol View Stereo Labels

Synonyms

Value	Source
(4E)2,17-Diethenyl-1,10,19,22,23,24-hexahydro-3,7,13,18-tetramethyl-1,19-dioxo--21H-biline-8,12-dipropanoic acid	ChEBI
(4E)2,17-Diethenyl-1,10,19,22,23,24-hexahydro-3,7,13,18-tetramethyl-1,19-dioxo--21H-biline-8,12-dipropanoate	Generator
(4E,15Z)-Bilirubin ixa	HMDB
(4E,15Z)-Bilirubin	HMDB
(4E,15Z)-Bilirubin IXalpha	HMDB
(4E,15Z)-Bilirubin IXα	HMDB
4E,15Z-Bilirubin IXa	HMDB
4E,15Z-Bilirubin IXalpha	HMDB
4E,15Z-Bilirubin IXα	HMDB

Chemical Formula

C₃₃H₃₆N₄O₆

Average Molecular Weight

584.6621

Monoisotopic Molecular Weight

584.263484904

IUPAC Name

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

Traditional Name

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

CAS Registry Number

69853-43-6

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 Key

BPYKTIZUTYGOLE-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.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Tetrapyrroles and derivatives

Sub Class

Bilirubins

Direct Parent

Bilirubins

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 Framework

Aromatic heteromonocyclic compounds

External Descriptors

dicarboxylic acid (CHEBI:72719 )
biladienes (CHEBI:72719 )

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Cytoplasm (HMDB: HMDB0000488)

Greylag goose (FooDB: FOOD00368)
Guinea hen (FooDB: FOOD00373)
Ostrich (FooDB: FOOD00422)
Velvet duck (FooDB: FOOD00427)
Pheasant (FooDB: FOOD00430)
Squab (FooDB: FOOD00481)
Turkey (FooDB: FOOD00494)
Quail (FooDB: FOOD00541)
Anatidae (FooDB: FOOD00576)
Rock ptarmigan (FooDB: FOOD00597)
Columbidae (Dove, Pigeon) (FooDB: FOOD00610)
Chicken (FooDB: FOOD00329)
Mallard duck (FooDB: FOOD00353)
Emu (FooDB: FOOD00360)

Equine

Horse (FooDB: FOOD00378)

Lagomorph

Ovis

Sheep (Mutton, Lamb) (FooDB: FOOD00473)

Bovine

Venison

Deer (FooDB: FOOD00524)
Mule deer (FooDB: FOOD00348)
Elk (FooDB: FOOD00359)

Caprae

Domestic goat (FooDB: FOOD00529)

Swine

Domestic pig (FooDB: FOOD00536)
Wild boar (FooDB: FOOD00307)

Process

Not Available

Role

Not Available

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.0096 g/L	ALOGPS
logP	3.22	ALOGPS
logP	3.12	ChemAxon
logS	-4.8	ALOGPS
pKa (Strongest Acidic)	4.03	ChemAxon
pKa (Strongest Basic)	-2.8	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	164.38 Å²	ChemAxon
Rotatable Bond Count	12	ChemAxon
Refractivity	168.9 m³·mol⁻¹	ChemAxon
Polarizability	65.37 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
AllCCS	[M+H]+	241.749	32859911
AllCCS	[M-H]-	243.123	32859911
DeepCCS	[M+H]+	235.191	30932474
DeepCCS	[M-H]-	233.212	30932474
DeepCCS	[M-2H]-	266.454	30932474
DeepCCS	[M+Na]+	240.932	30932474
AllCCS	[M+H]+	241.7	32859911
AllCCS	[M+H-H2O]+	240.1	32859911
AllCCS	[M+NH4]+	243.2	32859911
AllCCS	[M+Na]+	243.7	32859911
AllCCS	[M-H]-	243.1	32859911
AllCCS	[M+Na-2H]-	246.1	32859911
AllCCS	[M+HCOO]-	249.6	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
(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	7378.6	Standard polar	33892256
(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	3961.0	Standard non polar	33892256
(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	5932.5	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
(4E,15Z)-Bilirubin,1TMS,isomer #1	C=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=O	5322.8	Semi standard non polar	33892256
(4E,15Z)-Bilirubin,1TMS,isomer #2	C=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=O	5322.9	Semi standard non polar	33892256
(4E,15Z)-Bilirubin,1TMS,isomer #3	C=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=O	5164.1	Semi standard non polar	33892256
(4E,15Z)-Bilirubin,1TMS,isomer #4	C=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=O	5376.4	Semi standard non polar	33892256
(4E,15Z)-Bilirubin,1TMS,isomer #5	C=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=O	5156.0	Semi standard non polar	33892256
(4E,15Z)-Bilirubin,1TMS,isomer #6	C=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=O	5380.0	Semi standard non polar	33892256
(4E,15Z)-Bilirubin,2TMS,isomer #1	C=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=O	5144.1	Semi standard non polar	33892256
(4E,15Z)-Bilirubin,2TMS,isomer #10	C=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=O	5090.5	Semi standard non polar	33892256
(4E,15Z)-Bilirubin,2TMS,isomer #11	C=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=O	5101.7	Semi standard non polar	33892256
(4E,15Z)-Bilirubin,2TMS,isomer #12	C=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=O	4880.4	Semi standard non polar	33892256
(4E,15Z)-Bilirubin,2TMS,isomer #13	C=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=O	5299.0	Semi standard non polar	33892256
(4E,15Z)-Bilirubin,2TMS,isomer #14	C=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=O	5087.7	Semi standard non polar	33892256
(4E,15Z)-Bilirubin,2TMS,isomer #15	C=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=O	5077.8	Semi standard non polar	33892256
(4E,15Z)-Bilirubin,2TMS,isomer #2	C=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=O	5201.1	Semi standard non polar	33892256
(4E,15Z)-Bilirubin,2TMS,isomer #3	C=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=O	5204.3	Semi standard non polar	33892256
(4E,15Z)-Bilirubin,2TMS,isomer #4	C=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=O	5018.1	Semi standard non polar	33892256
(4E,15Z)-Bilirubin,2TMS,isomer #5	C=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=O	5010.2	Semi standard non polar	33892256
(4E,15Z)-Bilirubin,2TMS,isomer #6	C=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=O	5200.0	Semi standard non polar	33892256
(4E,15Z)-Bilirubin,2TMS,isomer #7	C=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=O	5203.8	Semi standard non polar	33892256
(4E,15Z)-Bilirubin,2TMS,isomer #8	C=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=O	5017.7	Semi standard non polar	33892256
(4E,15Z)-Bilirubin,2TMS,isomer #9	C=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=O	5010.4	Semi standard non polar	33892256
(4E,15Z)-Bilirubin,3TMS,isomer #1	C=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=O	5049.5	Semi standard non polar	33892256
(4E,15Z)-Bilirubin,3TMS,isomer #1	C=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=O	4650.2	Standard non polar	33892256
(4E,15Z)-Bilirubin,3TMS,isomer #1	C=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=O	7011.2	Standard polar	33892256
(4E,15Z)-Bilirubin,3TMS,isomer #10	C=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=O	4754.1	Semi standard non polar	33892256
(4E,15Z)-Bilirubin,3TMS,isomer #10	C=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=O	4148.0	Standard non polar	33892256
(4E,15Z)-Bilirubin,3TMS,isomer #10	C=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=O	6293.9	Standard polar	33892256
(4E,15Z)-Bilirubin,3TMS,isomer #11	C=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=O	5142.7	Semi standard non polar	33892256
(4E,15Z)-Bilirubin,3TMS,isomer #11	C=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=O	4758.6	Standard non polar	33892256
(4E,15Z)-Bilirubin,3TMS,isomer #11	C=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=O	7056.3	Standard polar	33892256
(4E,15Z)-Bilirubin,3TMS,isomer #12	C=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=O	4956.6	Semi standard non polar	33892256
(4E,15Z)-Bilirubin,3TMS,isomer #12	C=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=O	4450.3	Standard non polar	33892256
(4E,15Z)-Bilirubin,3TMS,isomer #12	C=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=O	6697.8	Standard polar	33892256
(4E,15Z)-Bilirubin,3TMS,isomer #13	C=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=O	4954.1	Semi standard non polar	33892256
(4E,15Z)-Bilirubin,3TMS,isomer #13	C=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=O	4449.7	Standard non polar	33892256
(4E,15Z)-Bilirubin,3TMS,isomer #13	C=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=O	6704.1	Standard polar	33892256
(4E,15Z)-Bilirubin,3TMS,isomer #14	C=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=O	4967.8	Semi standard non polar	33892256
(4E,15Z)-Bilirubin,3TMS,isomer #14	C=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=O	4459.5	Standard non polar	33892256
(4E,15Z)-Bilirubin,3TMS,isomer #14	C=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=O	6711.8	Standard polar	33892256
(4E,15Z)-Bilirubin,3TMS,isomer #15	C=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=O	4941.6	Semi standard non polar	33892256
(4E,15Z)-Bilirubin,3TMS,isomer #15	C=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=O	4443.3	Standard non polar	33892256
(4E,15Z)-Bilirubin,3TMS,isomer #15	C=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=O	6709.4	Standard polar	33892256
(4E,15Z)-Bilirubin,3TMS,isomer #16	C=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=O	4754.2	Semi standard non polar	33892256
(4E,15Z)-Bilirubin,3TMS,isomer #16	C=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=O	4147.5	Standard non polar	33892256
(4E,15Z)-Bilirubin,3TMS,isomer #16	C=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=O	6293.9	Standard polar	33892256
(4E,15Z)-Bilirubin,3TMS,isomer #17	C=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=O	5070.9	Semi standard non polar	33892256
(4E,15Z)-Bilirubin,3TMS,isomer #17	C=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=O	4554.6	Standard non polar	33892256
(4E,15Z)-Bilirubin,3TMS,isomer #17	C=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=O	6777.6	Standard polar	33892256
(4E,15Z)-Bilirubin,3TMS,isomer #18	C=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=O	4858.8	Semi standard non polar	33892256
(4E,15Z)-Bilirubin,3TMS,isomer #18	C=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=O	4226.2	Standard non polar	33892256
(4E,15Z)-Bilirubin,3TMS,isomer #18	C=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=O	6360.8	Standard polar	33892256
(4E,15Z)-Bilirubin,3TMS,isomer #19	C=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=O	4855.6	Semi standard non polar	33892256
(4E,15Z)-Bilirubin,3TMS,isomer #19	C=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=O	4223.1	Standard non polar	33892256
(4E,15Z)-Bilirubin,3TMS,isomer #19	C=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=O	6362.1	Standard polar	33892256
(4E,15Z)-Bilirubin,3TMS,isomer #2	C=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=O	5050.0	Semi standard non polar	33892256
(4E,15Z)-Bilirubin,3TMS,isomer #2	C=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=O	4652.7	Standard non polar	33892256
(4E,15Z)-Bilirubin,3TMS,isomer #2	C=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=O	7013.1	Standard polar	33892256
(4E,15Z)-Bilirubin,3TMS,isomer #20	C=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=O	5067.6	Semi standard non polar	33892256
(4E,15Z)-Bilirubin,3TMS,isomer #20	C=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=O	4548.0	Standard non polar	33892256
(4E,15Z)-Bilirubin,3TMS,isomer #20	C=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=O	6773.8	Standard polar	33892256
(4E,15Z)-Bilirubin,3TMS,isomer #3	C=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=O	4880.1	Semi standard non polar	33892256
(4E,15Z)-Bilirubin,3TMS,isomer #3	C=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=O	4366.0	Standard non polar	33892256
(4E,15Z)-Bilirubin,3TMS,isomer #3	C=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=O	6657.5	Standard polar	33892256
(4E,15Z)-Bilirubin,3TMS,isomer #4	C=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=O	4872.4	Semi standard non polar	33892256
(4E,15Z)-Bilirubin,3TMS,isomer #4	C=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=O	4357.8	Standard non polar	33892256
(4E,15Z)-Bilirubin,3TMS,isomer #4	C=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=O	6666.1	Standard polar	33892256
(4E,15Z)-Bilirubin,3TMS,isomer #5	C=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=O	5143.0	Semi standard non polar	33892256
(4E,15Z)-Bilirubin,3TMS,isomer #5	C=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=O	4758.8	Standard non polar	33892256
(4E,15Z)-Bilirubin,3TMS,isomer #5	C=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=O	7056.4	Standard polar	33892256
(4E,15Z)-Bilirubin,3TMS,isomer #6	C=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=O	4956.8	Semi standard non polar	33892256
(4E,15Z)-Bilirubin,3TMS,isomer #6	C=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=O	4450.5	Standard non polar	33892256
(4E,15Z)-Bilirubin,3TMS,isomer #6	C=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=O	6705.8	Standard polar	33892256
(4E,15Z)-Bilirubin,3TMS,isomer #7	C=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=O	4952.3	Semi standard non polar	33892256
(4E,15Z)-Bilirubin,3TMS,isomer #7	C=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=O	4450.8	Standard non polar	33892256
(4E,15Z)-Bilirubin,3TMS,isomer #7	C=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=O	6712.0	Standard polar	33892256
(4E,15Z)-Bilirubin,3TMS,isomer #8	C=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=O	4968.9	Semi standard non polar	33892256
(4E,15Z)-Bilirubin,3TMS,isomer #8	C=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=O	4459.4	Standard non polar	33892256
(4E,15Z)-Bilirubin,3TMS,isomer #8	C=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=O	6703.9	Standard polar	33892256
(4E,15Z)-Bilirubin,3TMS,isomer #9	C=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=O	4942.3	Semi standard non polar	33892256
(4E,15Z)-Bilirubin,3TMS,isomer #9	C=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=O	4443.5	Standard non polar	33892256
(4E,15Z)-Bilirubin,3TMS,isomer #9	C=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=O	6701.5	Standard polar	33892256
(4E,15Z)-Bilirubin,4TMS,isomer #1	C=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=O	4983.7	Semi standard non polar	33892256
(4E,15Z)-Bilirubin,4TMS,isomer #1	C=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=O	4738.8	Standard non polar	33892256
(4E,15Z)-Bilirubin,4TMS,isomer #1	C=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=O	6778.6	Standard polar	33892256
(4E,15Z)-Bilirubin,4TMS,isomer #10	C=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=O	4735.8	Semi standard non polar	33892256
(4E,15Z)-Bilirubin,4TMS,isomer #10	C=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=O	4237.9	Standard non polar	33892256
(4E,15Z)-Bilirubin,4TMS,isomer #10	C=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=O	6041.7	Standard polar	33892256
(4E,15Z)-Bilirubin,4TMS,isomer #11	C=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=O	4942.9	Semi standard non polar	33892256
(4E,15Z)-Bilirubin,4TMS,isomer #11	C=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=O	4540.7	Standard non polar	33892256
(4E,15Z)-Bilirubin,4TMS,isomer #11	C=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=O	6457.0	Standard polar	33892256
(4E,15Z)-Bilirubin,4TMS,isomer #12	C=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=O	4935.5	Semi standard non polar	33892256
(4E,15Z)-Bilirubin,4TMS,isomer #12	C=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=O	4532.3	Standard non polar	33892256
(4E,15Z)-Bilirubin,4TMS,isomer #12	C=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=O	6460.5	Standard polar	33892256
(4E,15Z)-Bilirubin,4TMS,isomer #13	C=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=O	4736.7	Semi standard non polar	33892256
(4E,15Z)-Bilirubin,4TMS,isomer #13	C=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=O	4240.6	Standard non polar	33892256
(4E,15Z)-Bilirubin,4TMS,isomer #13	C=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=O	6042.1	Standard polar	33892256
(4E,15Z)-Bilirubin,4TMS,isomer #14	C=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=O	4735.4	Semi standard non polar	33892256
(4E,15Z)-Bilirubin,4TMS,isomer #14	C=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=O	4237.1	Standard non polar	33892256
(4E,15Z)-Bilirubin,4TMS,isomer #14	C=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=O	6048.0	Standard polar	33892256
(4E,15Z)-Bilirubin,4TMS,isomer #15	C=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=O	4887.2	Semi standard non polar	33892256
(4E,15Z)-Bilirubin,4TMS,isomer #15	C=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=O	4311.5	Standard non polar	33892256
(4E,15Z)-Bilirubin,4TMS,isomer #15	C=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=O	6122.5	Standard polar	33892256
(4E,15Z)-Bilirubin,4TMS,isomer #2	C=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=O	4841.6	Semi standard non polar	33892256
(4E,15Z)-Bilirubin,4TMS,isomer #2	C=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=O	4439.7	Standard non polar	33892256
(4E,15Z)-Bilirubin,4TMS,isomer #2	C=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=O	6404.0	Standard polar	33892256
(4E,15Z)-Bilirubin,4TMS,isomer #3	C=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=O	4842.8	Semi standard non polar	33892256
(4E,15Z)-Bilirubin,4TMS,isomer #3	C=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=O	4439.2	Standard non polar	33892256
(4E,15Z)-Bilirubin,4TMS,isomer #3	C=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=O	6416.6	Standard polar	33892256
(4E,15Z)-Bilirubin,4TMS,isomer #4	C=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=O	4851.5	Semi standard non polar	33892256
(4E,15Z)-Bilirubin,4TMS,isomer #4	C=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=O	4447.6	Standard non polar	33892256
(4E,15Z)-Bilirubin,4TMS,isomer #4	C=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=O	6407.8	Standard polar	33892256
(4E,15Z)-Bilirubin,4TMS,isomer #5	C=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=O	4835.9	Semi standard non polar	33892256
(4E,15Z)-Bilirubin,4TMS,isomer #5	C=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=O	4432.5	Standard non polar	33892256
(4E,15Z)-Bilirubin,4TMS,isomer #5	C=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=O	6413.7	Standard polar	33892256
(4E,15Z)-Bilirubin,4TMS,isomer #6	C=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=O	4659.8	Semi standard non polar	33892256
(4E,15Z)-Bilirubin,4TMS,isomer #6	C=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=O	4175.7	Standard non polar	33892256
(4E,15Z)-Bilirubin,4TMS,isomer #6	C=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=O	5986.5	Standard polar	33892256
(4E,15Z)-Bilirubin,4TMS,isomer #7	C=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=O	4943.2	Semi standard non polar	33892256
(4E,15Z)-Bilirubin,4TMS,isomer #7	C=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=O	4541.0	Standard non polar	33892256
(4E,15Z)-Bilirubin,4TMS,isomer #7	C=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=O	6457.1	Standard polar	33892256
(4E,15Z)-Bilirubin,4TMS,isomer #8	C=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=O	4935.2	Semi standard non polar	33892256
(4E,15Z)-Bilirubin,4TMS,isomer #8	C=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=O	4532.9	Standard non polar	33892256
(4E,15Z)-Bilirubin,4TMS,isomer #8	C=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=O	6460.5	Standard polar	33892256
(4E,15Z)-Bilirubin,4TMS,isomer #9	C=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=O	4736.2	Semi standard non polar	33892256
(4E,15Z)-Bilirubin,4TMS,isomer #9	C=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=O	4240.9	Standard non polar	33892256
(4E,15Z)-Bilirubin,4TMS,isomer #9	C=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=O	6048.3	Standard polar	33892256
(4E,15Z)-Bilirubin,1TBDMS,isomer #1	C=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=O	5517.6	Semi standard non polar	33892256
(4E,15Z)-Bilirubin,1TBDMS,isomer #2	C=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=O	5517.4	Semi standard non polar	33892256
(4E,15Z)-Bilirubin,1TBDMS,isomer #3	C=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=O	5397.6	Semi standard non polar	33892256
(4E,15Z)-Bilirubin,1TBDMS,isomer #4	C=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=O	5504.5	Semi standard non polar	33892256
(4E,15Z)-Bilirubin,1TBDMS,isomer #5	C=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=O	5396.1	Semi standard non polar	33892256
(4E,15Z)-Bilirubin,1TBDMS,isomer #6	C=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=O	5507.7	Semi standard non polar	33892256
(4E,15Z)-Bilirubin,2TBDMS,isomer #1	C=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=O	5501.1	Semi standard non polar	33892256
(4E,15Z)-Bilirubin,2TBDMS,isomer #10	C=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=O	5443.7	Semi standard non polar	33892256
(4E,15Z)-Bilirubin,2TBDMS,isomer #11	C=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=O	5454.1	Semi standard non polar	33892256
(4E,15Z)-Bilirubin,2TBDMS,isomer #12	C=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=O	5279.2	Semi standard non polar	33892256
(4E,15Z)-Bilirubin,2TBDMS,isomer #13	C=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=O	5578.0	Semi standard non polar	33892256
(4E,15Z)-Bilirubin,2TBDMS,isomer #14	C=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=O	5448.2	Semi standard non polar	33892256
(4E,15Z)-Bilirubin,2TBDMS,isomer #15	C=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=O	5435.0	Semi standard non polar	33892256
(4E,15Z)-Bilirubin,2TBDMS,isomer #2	C=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=O	5512.2	Semi standard non polar	33892256
(4E,15Z)-Bilirubin,2TBDMS,isomer #3	C=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=O	5511.3	Semi standard non polar	33892256
(4E,15Z)-Bilirubin,2TBDMS,isomer #4	C=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=O	5394.4	Semi standard non polar	33892256
(4E,15Z)-Bilirubin,2TBDMS,isomer #5	C=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=O	5397.7	Semi standard non polar	33892256
(4E,15Z)-Bilirubin,2TBDMS,isomer #6	C=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=O	5510.5	Semi standard non polar	33892256
(4E,15Z)-Bilirubin,2TBDMS,isomer #7	C=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=O	5512.2	Semi standard non polar	33892256
(4E,15Z)-Bilirubin,2TBDMS,isomer #8	C=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=O	5394.3	Semi standard non polar	33892256
(4E,15Z)-Bilirubin,2TBDMS,isomer #9	C=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=O	5398.1	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - (4E,15Z)-Bilirubin GC-MS ("(4E,15Z)-Bilirubin,1TMS,#1" TMS) - 70eV, Positive	Not Available	2021-10-14	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (4E,15Z)-Bilirubin GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (4E,15Z)-Bilirubin GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (4E,15Z)-Bilirubin GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (4E,15Z)-Bilirubin GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (4E,15Z)-Bilirubin GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (4E,15Z)-Bilirubin GC-MS (TMS_1_6) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (4E,15Z)-Bilirubin GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (4E,15Z)-Bilirubin GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (4E,15Z)-Bilirubin GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (4E,15Z)-Bilirubin GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (4E,15Z)-Bilirubin GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (4E,15Z)-Bilirubin GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (4E,15Z)-Bilirubin GC-MS (TMS_2_7) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (4E,15Z)-Bilirubin GC-MS (TMS_2_8) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (4E,15Z)-Bilirubin GC-MS (TMS_2_9) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (4E,15Z)-Bilirubin GC-MS (TMS_2_10) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (4E,15Z)-Bilirubin GC-MS (TMS_2_11) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (4E,15Z)-Bilirubin GC-MS (TMS_2_12) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (4E,15Z)-Bilirubin GC-MS (TMS_2_13) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (4E,15Z)-Bilirubin GC-MS (TMS_2_14) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (4E,15Z)-Bilirubin GC-MS (TMS_2_15) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (4E,15Z)-Bilirubin GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (4E,15Z)-Bilirubin GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (4E,15Z)-Bilirubin GC-MS (TBDMS_1_3) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Experimental LC-MS/MS	LC-MS/MS Spectrum - (4E,15Z)-Bilirubin LC-ESI-IT , negative-QTOF	splash10-000i-0090000000-50ff729317f07f6120b5	2018-05-25	HMDB team, MONA	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (4E,15Z)-Bilirubin 10V, Positive-QTOF	splash10-014i-0000090000-651b4bf16c771e7c6f66	2019-02-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (4E,15Z)-Bilirubin 20V, Positive-QTOF	splash10-01dr-0110290000-4279e28059ff64b01830	2019-02-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (4E,15Z)-Bilirubin 40V, Positive-QTOF	splash10-0hox-3103930000-84aed34ed98f48f2e50f	2019-02-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (4E,15Z)-Bilirubin 10V, Negative-QTOF	splash10-00lr-0000090000-3e6982456f8db869f1f9	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (4E,15Z)-Bilirubin 20V, Negative-QTOF	splash10-067r-1010190000-16aaef818cf422a2b166	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (4E,15Z)-Bilirubin 40V, Negative-QTOF	splash10-052f-9010230000-4f5bb6a71d8961e42485	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (4E,15Z)-Bilirubin 10V, Positive-QTOF	splash10-00kr-0010090000-d21be2c11a0dfd17c6e9	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (4E,15Z)-Bilirubin 20V, Positive-QTOF	splash10-00kr-0030190000-749f82b203e182b3e46f	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (4E,15Z)-Bilirubin 40V, Positive-QTOF	splash10-0kac-0291230000-962a583eff6dd8d5cf73	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (4E,15Z)-Bilirubin 10V, Negative-QTOF	splash10-001i-0010090000-467141ca1354a02b0aef	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (4E,15Z)-Bilirubin 20V, Negative-QTOF	splash10-00s9-0030390000-ecd6322d5a093ef12c52	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (4E,15Z)-Bilirubin 40V, Negative-QTOF	splash10-000f-0090400000-57eee3679925f2fa12ee	2021-09-25	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Experimental 1D NMR	¹H NMR Spectrum (1D, 600 MHz, 100%_DMSO, experimental)	2018-05-25	Wishart Lab	View Spectrum
Experimental 2D NMR	[¹H, ¹³C]-HSQC NMR Spectrum (2D, 600 MHz, 100%_DMSO, experimental)	2018-05-25	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB022070

KNApSAcK ID

C00029828

Chemspider ID

13628097

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Bilirubin

METLIN ID

Not Available

PubChem Compound

21252250

PDB ID

Not Available

ChEBI ID

72719

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

McDonagh, 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

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 ]
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 ]

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

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

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

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

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

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

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

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

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

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

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

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra