MiMeDB: Showing metabocard for (4E,15E)-Bilirubin (MMDBc0000802)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2020-12-10 22:03:21 UTC

Update Date

2024-04-30 19:33:43 UTC

Metabolite ID

MMDBc0000802

Metabolite Identification

Common Name

(4E,15E)-Bilirubin

Description

(4E,15E)-Bilirubin is an isomer of bilirubin and is less lipophilic and more polar than the naturally occurring Z-Z isomer (PMID: 426785 ). Bilirubin is a bile pigment that is a degradation product of heme. In particular, bilirubin is a yellow breakdown product of normal heme catabolism. Its levels are elevated in certain diseases and it is responsible for the yellow colour of bruises. Bilirubin is an excretion product and the body does not control its levels. Bilirubin levels reflect the balance between production and excretion. Thus, there is no "normal" level of bilirubin. Bilirubin consists of an open chain of four pyrroles (tetrapyrrole). In contrast, the heme molecule is a closed ring of four pyrroles, called porphyrin (Wikipedia).

Structure

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


  Mrv1652310281918272D          

 43 46  0  0  0  0            999 V2000
    9.0186   -8.1793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0985   -8.9640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8437   -8.1793    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.7636   -8.9640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9790   -9.2189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4311   -9.4489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0089   -5.4307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8693   -6.7582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4567   -6.0438    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7625   -5.7664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4770   -5.3539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6761   -6.5868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3307   -6.8961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8374   -4.6237    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6678   -8.9640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7477   -8.1793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9226   -8.1793    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.0026   -8.9641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7873   -9.2189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3352   -9.4489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3352  -10.2739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0497  -10.6864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3352  -11.9239    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.0497  -11.5114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7641  -11.9239    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8831   -9.2189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8971   -6.7583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0902   -6.5867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4771   -7.1385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0042   -5.7661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2897   -5.3535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2897   -4.5285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3098   -6.0438    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.7579   -5.4306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9295   -4.6237    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5336   -7.5119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2326   -7.5119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4311  -10.2739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7166  -10.6863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0022  -11.9239    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7165  -11.5114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4311  -11.9239    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4765   -7.7097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 36  1  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  6  2  2  0  0  0  0
  3  2  1  0  0  0  0
  2 26  1  0  0  0  0
  4  6  1  0  0  0  0
  4  5  1  0  0  0  0
  6 38  1  0  0  0  0
 14  7  2  0  0  0  0
  7  9  1  0  0  0  0
 10  7  1  0  0  0  0
  8 36  2  0  0  0  0
  9  8  1  0  0  0  0
 12  8  1  0  0  0  0
 10 12  2  0  0  0  0
 10 11  1  0  0  0  0
 12 13  1  0  0  0  0
 15 26  1  0  0  0  0
 17 15  1  0  0  0  0
 20 15  2  0  0  0  0
 37 16  1  0  0  0  0
 17 16  1  0  0  0  0
 18 16  2  0  0  0  0
 18 20  1  0  0  0  0
 18 19  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 24  1  0  0  0  0
 24 23  2  0  0  0  0
 24 25  1  0  0  0  0
 27 33  1  0  0  0  0
 28 27  1  0  0  0  0
 37 27  2  0  0  0  0
 30 28  2  0  0  0  0
 28 29  1  0  0  0  0
 30 34  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 38 39  1  0  0  0  0
 39 41  1  0  0  0  0
 41 40  2  0  0  0  0
 41 42  1  0  0  0  0
 13 43  2  0  0  0  0
M  END

HMDB0240584
     RDKit          3D
(4E,15E)-Bilirubin
 79 82  0  0  0  0  0  0  0  0999 V2000
    8.0358    4.0236    0.7606 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9221    3.3318    0.8736 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6558    2.1188    0.1002 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5258    1.3834    0.1858 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3991    1.7239    1.0971 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6132    0.2461   -0.7062 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7233   -0.6751   -0.9437 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4234   -0.6857   -0.3096 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4141    0.1749   -0.3785 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3788   -0.2112    0.4359 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1408    0.5933    0.6311 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0707    0.0912   -0.0262 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0352   -0.6006    0.6408 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9980   -0.9917   -0.2271 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1039   -1.8649    0.0638 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2610   -1.5224    0.5298 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3144   -2.5261    0.7989 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3886   -1.8239    1.3613 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4973   -2.3213    1.7397 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9891   -0.4388    1.4218 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9303    0.6075    1.9681 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7479   -0.2401    0.9375 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1047    1.0640    0.9318 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0534    1.5155    0.4906 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6340   -0.5299   -1.4653 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3908   -0.7148   -2.7609 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4278    0.1503   -1.3456 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8237    0.8569   -2.5099 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4447    2.1329   -2.8578 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4622    3.2157   -1.9043 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9557    3.3220   -0.7783 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1937    4.4233   -2.2831 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7243   -1.3753    1.0627 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0093   -2.2623    2.0114 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1363   -3.2309    1.2712 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9027   -4.1198    0.3542 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3802   -5.2206    0.6341 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0853   -3.6301   -0.9417 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0143   -1.6627    0.5834 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8395   -2.8386    0.9722 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9148    0.3499   -1.3521 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5624    1.5068   -0.8555 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7119    1.9122   -1.1931 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8413    3.7562    0.0936 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1400    4.9249    1.3886 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1849    3.6870    1.5684 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9598    0.8518    1.6063 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6731    2.3432    0.5521 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7642    2.4335    1.9230 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0075   -1.4599   -1.6600 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3971    1.0360   -0.9696 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0684    0.6469    1.7477 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3877    1.6385    0.3815 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0331   -0.8013    1.6733 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9249   -2.9464   -0.1351 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2217   -3.5485    0.5945 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5835    0.9293    1.1440 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5656    0.1203    2.7636 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4180    1.4170    2.4868 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7600    1.8214    1.5066 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1763    1.9055    0.1260 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2705    2.8036    0.9452 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7448   -0.5351   -3.6405 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6951   -1.7892   -2.8312 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2733   -0.0802   -2.7938 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2679    1.0236   -2.3476 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8554    0.1572   -3.3841 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0109    2.5354   -3.8219 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5361    1.9493   -3.1732 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1594    4.3554   -1.9122 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4080   -1.6428    2.7208 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7621   -2.8155    2.6185 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6647   -2.7949    0.6753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3960   -3.9039    2.0212 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2952   -3.5207   -1.5830 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6238   -3.1752    1.9823 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7452   -3.6869    0.2647 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9350   -2.5596    0.9826 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2787   -0.3334   -2.0551 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


  Mrv1652310281918272D          

 43 46  0  0  0  0            999 V2000
    9.0186   -8.1793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0985   -8.9640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8437   -8.1793    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.7636   -8.9640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9790   -9.2189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4311   -9.4489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0089   -5.4307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8693   -6.7582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4567   -6.0438    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7625   -5.7664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4770   -5.3539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6761   -6.5868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3307   -6.8961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8374   -4.6237    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6678   -8.9640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7477   -8.1793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9226   -8.1793    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.0026   -8.9641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7873   -9.2189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3352   -9.4489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3352  -10.2739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0497  -10.6864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3352  -11.9239    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.0497  -11.5114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7641  -11.9239    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8831   -9.2189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8971   -6.7583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0902   -6.5867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4771   -7.1385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0042   -5.7661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2897   -5.3535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2897   -4.5285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3098   -6.0438    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.7579   -5.4306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9295   -4.6237    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5336   -7.5119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2326   -7.5119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4311  -10.2739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7166  -10.6863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0022  -11.9239    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7165  -11.5114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4311  -11.9239    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4765   -7.7097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 36  1  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  6  2  2  0  0  0  0
  3  2  1  0  0  0  0
  2 26  1  0  0  0  0
  4  6  1  0  0  0  0
  4  5  1  0  0  0  0
  6 38  1  0  0  0  0
 14  7  2  0  0  0  0
  7  9  1  0  0  0  0
 10  7  1  0  0  0  0
  8 36  2  0  0  0  0
  9  8  1  0  0  0  0
 12  8  1  0  0  0  0
 10 12  2  0  0  0  0
 10 11  1  0  0  0  0
 12 13  1  0  0  0  0
 15 26  1  0  0  0  0
 17 15  1  0  0  0  0
 20 15  2  0  0  0  0
 37 16  1  0  0  0  0
 17 16  1  0  0  0  0
 18 16  2  0  0  0  0
 18 20  1  0  0  0  0
 18 19  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 24  1  0  0  0  0
 24 23  2  0  0  0  0
 24 25  1  0  0  0  0
 27 33  1  0  0  0  0
 28 27  1  0  0  0  0
 37 27  2  0  0  0  0
 30 28  2  0  0  0  0
 28 29  1  0  0  0  0
 30 34  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 38 39  1  0  0  0  0
 39 41  1  0  0  0  0
 41 40  2  0  0  0  0
 41 42  1  0  0  0  0
 13 43  2  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0000802

> <DATABASE_NAME>
MIME

> <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-BMNRKXRESA-N

> <FORMULA>
C33H36N4O6

> <MOLECULAR_WEIGHT>
584.673

> <EXACT_MASS>
584.263484895

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
79

> <JCHEM_AVERAGE_POLARIZABILITY>
64.45080150276274

> <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-{[(2E)-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>
4.630728870728115

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.027490824017337

> <JCHEM_PKA_STRONGEST_BASIC>
-2.754561928374644

> <JCHEM_POLAR_SURFACE_AREA>
164.38

> <JCHEM_REFRACTIVITY>
168.89600000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.64e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biliveridine

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0240584
     RDKit          3D
(4E,15E)-Bilirubin
 79 82  0  0  0  0  0  0  0  0999 V2000
    8.0358    4.0236    0.7606 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9221    3.3318    0.8736 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6558    2.1188    0.1002 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5258    1.3834    0.1858 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3991    1.7239    1.0971 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6132    0.2461   -0.7062 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7233   -0.6751   -0.9437 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4234   -0.6857   -0.3096 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4141    0.1749   -0.3785 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3788   -0.2112    0.4359 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1408    0.5933    0.6311 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0707    0.0912   -0.0262 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0352   -0.6006    0.6408 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9980   -0.9917   -0.2271 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1039   -1.8649    0.0638 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2610   -1.5224    0.5298 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3144   -2.5261    0.7989 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3886   -1.8239    1.3613 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4973   -2.3213    1.7397 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9891   -0.4388    1.4218 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9303    0.6075    1.9681 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7479   -0.2401    0.9375 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1047    1.0640    0.9318 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0534    1.5155    0.4906 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6340   -0.5299   -1.4653 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3908   -0.7148   -2.7609 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4278    0.1503   -1.3456 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8237    0.8569   -2.5099 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4447    2.1329   -2.8578 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4622    3.2157   -1.9043 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9557    3.3220   -0.7783 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1937    4.4233   -2.2831 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7243   -1.3753    1.0627 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0093   -2.2623    2.0114 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1363   -3.2309    1.2712 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9027   -4.1198    0.3542 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3802   -5.2206    0.6341 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0853   -3.6301   -0.9417 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0143   -1.6627    0.5834 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8395   -2.8386    0.9722 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9148    0.3499   -1.3521 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5624    1.5068   -0.8555 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7119    1.9122   -1.1931 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8413    3.7562    0.0936 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1400    4.9249    1.3886 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1849    3.6870    1.5684 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9598    0.8518    1.6063 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6731    2.3432    0.5521 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7642    2.4335    1.9230 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0075   -1.4599   -1.6600 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3971    1.0360   -0.9696 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0684    0.6469    1.7477 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3877    1.6385    0.3815 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0331   -0.8013    1.6733 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9249   -2.9464   -0.1351 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2217   -3.5485    0.5945 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5835    0.9293    1.1440 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5656    0.1203    2.7636 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4180    1.4170    2.4868 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7600    1.8214    1.5066 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1763    1.9055    0.1260 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2705    2.8036    0.9452 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7448   -0.5351   -3.6405 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6951   -1.7892   -2.8312 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2733   -0.0802   -2.7938 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2679    1.0236   -2.3476 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8554    0.1572   -3.3841 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0109    2.5354   -3.8219 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5361    1.9493   -3.1732 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1594    4.3554   -1.9122 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4080   -1.6428    2.7208 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7621   -2.8155    2.6185 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6647   -2.7949    0.6753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3960   -3.9039    2.0212 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2952   -3.5207   -1.5830 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6238   -3.1752    1.9823 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7452   -3.6869    0.2647 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9350   -2.5596    0.9826 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2787   -0.3334   -2.0551 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
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 26 64  1  0
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 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

HEADER    PROTEIN                                 28-OCT-19   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   28-OCT-19         0                                  
HETATM    1  C   UNK     0      16.835 -15.268   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      18.851 -16.733   0.000  0.00  0.00           C+0
HETATM    3  N   UNK     0      18.375 -15.268   0.000  0.00  0.00           N+0
HETATM    4  C   UNK     0      16.359 -16.733   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      14.894 -17.209   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      17.605 -17.638   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      16.817 -10.137   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      16.556 -12.615   0.000  0.00  0.00           C+0
HETATM    9  N   UNK     0      15.786 -11.282   0.000  0.00  0.00           N+0
HETATM   10  C   UNK     0      18.223 -10.764   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      19.557  -9.994   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      18.062 -12.295   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      19.284 -12.873   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      16.496  -8.631   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0      21.780 -16.733   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      23.796 -15.268   0.000  0.00  0.00           C+0
HETATM   17  N   UNK     0      22.256 -15.268   0.000  0.00  0.00           N+0
HETATM   18  C   UNK     0      24.272 -16.733   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      25.736 -17.209   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      23.026 -17.638   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      23.026 -19.178   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      24.359 -19.948   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      23.026 -22.258   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0      24.359 -21.488   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      25.693 -22.258   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0      20.315 -17.209   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      24.075 -12.615   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      22.568 -12.295   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      21.424 -13.325   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      22.408 -10.763   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      21.074  -9.993   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      21.074  -8.453   0.000  0.00  0.00           C+0
HETATM   33  N   UNK     0      24.845 -11.282   0.000  0.00  0.00           N+0
HETATM   34  C   UNK     0      23.815 -10.137   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0      24.135  -8.631   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0      15.929 -14.022   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      24.701 -14.022   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      17.605 -19.178   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      16.271 -19.948   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0      14.937 -22.258   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0      16.271 -21.488   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0      17.605 -22.258   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0      19.556 -14.391   0.000  0.00  0.00           C+0
CONECT    1   36    3    4                                                  
CONECT    2    6    3   26                                                  
CONECT    3    1    2                                                       
CONECT    4    1    6    5                                                  
CONECT    5    4                                                            
CONECT    6    2    4   38                                                  
CONECT    7   14    9   10                                                  
CONECT    8   36    9   12                                                  
CONECT    9    7    8                                                       
CONECT   10    7   12   11                                                  
CONECT   11   10                                                            
CONECT   12    8   10   13                                                  
CONECT   13   12   43                                                       
CONECT   14    7                                                            
CONECT   15   26   17   20                                                  
CONECT   16   37   17   18                                                  
CONECT   17   15   16                                                       
CONECT   18   16   20   19                                                  
CONECT   19   18                                                            
CONECT   20   15   18   21                                                  
CONECT   21   20   22                                                       
CONECT   22   21   24                                                       
CONECT   23   24                                                            
CONECT   24   22   23   25                                                  
CONECT   25   24                                                            
CONECT   26    2   15                                                       
CONECT   27   33   28   37                                                  
CONECT   28   27   30   29                                                  
CONECT   29   28                                                            
CONECT   30   28   34   31                                                  
CONECT   31   30   32                                                       
CONECT   32   31                                                            
CONECT   33   27   34                                                       
CONECT   34   30   33   35                                                  
CONECT   35   34                                                            
CONECT   36    1    8                                                       
CONECT   37   16   27                                                       
CONECT   38    6   39                                                       
CONECT   39   38   41                                                       
CONECT   40   41                                                            
CONECT   41   39   40   42                                                  
CONECT   42   41                                                            
CONECT   43   13                                                            
MASTER        0    0    0    0    0    0    0    0   43    0   92    0
END

COMPND    HMDB0240584
HETATM    1  C1  UNL     1       8.036   4.024   0.761  1.00  0.00           C  
HETATM    2  C2  UNL     1       6.922   3.332   0.874  1.00  0.00           C  
HETATM    3  C3  UNL     1       6.656   2.119   0.100  1.00  0.00           C  
HETATM    4  C4  UNL     1       5.526   1.383   0.186  1.00  0.00           C  
HETATM    5  C5  UNL     1       4.399   1.724   1.097  1.00  0.00           C  
HETATM    6  C6  UNL     1       5.613   0.246  -0.706  1.00  0.00           C  
HETATM    7  C7  UNL     1       4.723  -0.675  -0.944  1.00  0.00           C  
HETATM    8  C8  UNL     1       3.423  -0.686  -0.310  1.00  0.00           C  
HETATM    9  N1  UNL     1       2.414   0.175  -0.378  1.00  0.00           N  
HETATM   10  C9  UNL     1       1.379  -0.211   0.436  1.00  0.00           C  
HETATM   11  C10 UNL     1       0.141   0.593   0.631  1.00  0.00           C  
HETATM   12  C11 UNL     1      -1.071   0.091  -0.026  1.00  0.00           C  
HETATM   13  N2  UNL     1      -2.035  -0.601   0.641  1.00  0.00           N  
HETATM   14  C12 UNL     1      -2.998  -0.992  -0.227  1.00  0.00           C  
HETATM   15  C13 UNL     1      -4.104  -1.865   0.064  1.00  0.00           C  
HETATM   16  C14 UNL     1      -5.261  -1.522   0.530  1.00  0.00           C  
HETATM   17  N3  UNL     1      -6.314  -2.526   0.799  1.00  0.00           N  
HETATM   18  C15 UNL     1      -7.389  -1.824   1.361  1.00  0.00           C  
HETATM   19  O1  UNL     1      -8.497  -2.321   1.740  1.00  0.00           O  
HETATM   20  C16 UNL     1      -6.989  -0.439   1.422  1.00  0.00           C  
HETATM   21  C17 UNL     1      -7.930   0.607   1.968  1.00  0.00           C  
HETATM   22  C18 UNL     1      -5.748  -0.240   0.938  1.00  0.00           C  
HETATM   23  C19 UNL     1      -5.105   1.064   0.932  1.00  0.00           C  
HETATM   24  C20 UNL     1      -4.053   1.516   0.491  1.00  0.00           C  
HETATM   25  C21 UNL     1      -2.634  -0.530  -1.465  1.00  0.00           C  
HETATM   26  C22 UNL     1      -3.391  -0.715  -2.761  1.00  0.00           C  
HETATM   27  C23 UNL     1      -1.428   0.150  -1.346  1.00  0.00           C  
HETATM   28  C24 UNL     1      -0.824   0.857  -2.510  1.00  0.00           C  
HETATM   29  C25 UNL     1      -1.445   2.133  -2.858  1.00  0.00           C  
HETATM   30  C26 UNL     1      -1.462   3.216  -1.904  1.00  0.00           C  
HETATM   31  O2  UNL     1      -0.956   3.322  -0.778  1.00  0.00           O  
HETATM   32  O3  UNL     1      -2.194   4.423  -2.283  1.00  0.00           O  
HETATM   33  C27 UNL     1       1.724  -1.375   1.063  1.00  0.00           C  
HETATM   34  C28 UNL     1       1.009  -2.262   2.011  1.00  0.00           C  
HETATM   35  C29 UNL     1       0.136  -3.231   1.271  1.00  0.00           C  
HETATM   36  C30 UNL     1       0.903  -4.120   0.354  1.00  0.00           C  
HETATM   37  O4  UNL     1       1.380  -5.221   0.634  1.00  0.00           O  
HETATM   38  O5  UNL     1       1.085  -3.630  -0.942  1.00  0.00           O  
HETATM   39  C31 UNL     1       3.014  -1.663   0.583  1.00  0.00           C  
HETATM   40  C32 UNL     1       3.839  -2.839   0.972  1.00  0.00           C  
HETATM   41  N4  UNL     1       6.915   0.350  -1.352  1.00  0.00           N  
HETATM   42  C33 UNL     1       7.562   1.507  -0.856  1.00  0.00           C  
HETATM   43  O6  UNL     1       8.712   1.912  -1.193  1.00  0.00           O  
HETATM   44  H1  UNL     1       8.841   3.756   0.094  1.00  0.00           H  
HETATM   45  H2  UNL     1       8.140   4.925   1.389  1.00  0.00           H  
HETATM   46  H3  UNL     1       6.185   3.687   1.568  1.00  0.00           H  
HETATM   47  H4  UNL     1       3.960   0.852   1.606  1.00  0.00           H  
HETATM   48  H5  UNL     1       3.673   2.343   0.552  1.00  0.00           H  
HETATM   49  H6  UNL     1       4.764   2.433   1.923  1.00  0.00           H  
HETATM   50  H7  UNL     1       5.007  -1.460  -1.660  1.00  0.00           H  
HETATM   51  H8  UNL     1       2.397   1.036  -0.970  1.00  0.00           H  
HETATM   52  H9  UNL     1      -0.068   0.647   1.748  1.00  0.00           H  
HETATM   53  H10 UNL     1       0.388   1.639   0.382  1.00  0.00           H  
HETATM   54  H11 UNL     1      -2.033  -0.801   1.673  1.00  0.00           H  
HETATM   55  H12 UNL     1      -3.925  -2.946  -0.135  1.00  0.00           H  
HETATM   56  H13 UNL     1      -6.222  -3.548   0.595  1.00  0.00           H  
HETATM   57  H14 UNL     1      -8.584   0.929   1.144  1.00  0.00           H  
HETATM   58  H15 UNL     1      -8.566   0.120   2.764  1.00  0.00           H  
HETATM   59  H16 UNL     1      -7.418   1.417   2.487  1.00  0.00           H  
HETATM   60  H17 UNL     1      -5.760   1.821   1.507  1.00  0.00           H  
HETATM   61  H18 UNL     1      -3.176   1.905   0.126  1.00  0.00           H  
HETATM   62  H19 UNL     1      -4.270   2.804   0.945  1.00  0.00           H  
HETATM   63  H20 UNL     1      -2.745  -0.535  -3.640  1.00  0.00           H  
HETATM   64  H21 UNL     1      -3.695  -1.789  -2.831  1.00  0.00           H  
HETATM   65  H22 UNL     1      -4.273  -0.080  -2.794  1.00  0.00           H  
HETATM   66  H23 UNL     1       0.268   1.024  -2.348  1.00  0.00           H  
HETATM   67  H24 UNL     1      -0.855   0.157  -3.384  1.00  0.00           H  
HETATM   68  H25 UNL     1      -1.011   2.535  -3.822  1.00  0.00           H  
HETATM   69  H26 UNL     1      -2.536   1.949  -3.173  1.00  0.00           H  
HETATM   70  H27 UNL     1      -3.159   4.355  -1.912  1.00  0.00           H  
HETATM   71  H28 UNL     1       0.408  -1.643   2.721  1.00  0.00           H  
HETATM   72  H29 UNL     1       1.762  -2.815   2.618  1.00  0.00           H  
HETATM   73  H30 UNL     1      -0.665  -2.795   0.675  1.00  0.00           H  
HETATM   74  H31 UNL     1      -0.396  -3.904   2.021  1.00  0.00           H  
HETATM   75  H32 UNL     1       0.295  -3.521  -1.583  1.00  0.00           H  
HETATM   76  H33 UNL     1       3.624  -3.175   1.982  1.00  0.00           H  
HETATM   77  H34 UNL     1       3.745  -3.687   0.265  1.00  0.00           H  
HETATM   78  H35 UNL     1       4.935  -2.560   0.983  1.00  0.00           H  
HETATM   79  H36 UNL     1       7.279  -0.333  -2.055  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

HMDB0240584
     RDKit          3D
(4E,15E)-Bilirubin
 79 82  0  0  0  0  0  0  0  0999 V2000
    8.0358    4.0236    0.7606 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9221    3.3318    0.8736 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6558    2.1188    0.1002 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5258    1.3834    0.1858 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3991    1.7239    1.0971 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6132    0.2461   -0.7062 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7233   -0.6751   -0.9437 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4234   -0.6857   -0.3096 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4141    0.1749   -0.3785 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3788   -0.2112    0.4359 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1408    0.5933    0.6311 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0707    0.0912   -0.0262 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0352   -0.6006    0.6408 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9980   -0.9917   -0.2271 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1039   -1.8649    0.0638 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2610   -1.5224    0.5298 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3144   -2.5261    0.7989 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3886   -1.8239    1.3613 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4973   -2.3213    1.7397 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9891   -0.4388    1.4218 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9303    0.6075    1.9681 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7479   -0.2401    0.9375 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1047    1.0640    0.9318 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0534    1.5155    0.4906 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6340   -0.5299   -1.4653 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3908   -0.7148   -2.7609 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4278    0.1503   -1.3456 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8237    0.8569   -2.5099 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4447    2.1329   -2.8578 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4622    3.2157   -1.9043 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9557    3.3220   -0.7783 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1937    4.4233   -2.2831 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7243   -1.3753    1.0627 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0093   -2.2623    2.0114 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1363   -3.2309    1.2712 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9027   -4.1198    0.3542 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3802   -5.2206    0.6341 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0853   -3.6301   -0.9417 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0143   -1.6627    0.5834 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8395   -2.8386    0.9722 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9148    0.3499   -1.3521 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5624    1.5068   -0.8555 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7119    1.9122   -1.1931 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8413    3.7562    0.0936 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1400    4.9249    1.3886 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1849    3.6870    1.5684 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9598    0.8518    1.6063 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6731    2.3432    0.5521 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7642    2.4335    1.9230 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0075   -1.4599   -1.6600 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3971    1.0360   -0.9696 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0684    0.6469    1.7477 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3877    1.6385    0.3815 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0331   -0.8013    1.6733 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9249   -2.9464   -0.1351 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2217   -3.5485    0.5945 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5835    0.9293    1.1440 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5656    0.1203    2.7636 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4180    1.4170    2.4868 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7600    1.8214    1.5066 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1763    1.9055    0.1260 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2705    2.8036    0.9452 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7448   -0.5351   -3.6405 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6951   -1.7892   -2.8312 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2733   -0.0802   -2.7938 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2679    1.0236   -2.3476 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8554    0.1572   -3.3841 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0109    2.5354   -3.8219 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5361    1.9493   -3.1732 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1594    4.3554   -1.9122 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4080   -1.6428    2.7208 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7621   -2.8155    2.6185 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6647   -2.7949    0.6753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3960   -3.9039    2.0212 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2952   -3.5207   -1.5830 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6238   -3.1752    1.9823 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7452   -3.6869    0.2647 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9350   -2.5596    0.9826 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2787   -0.3334   -2.0551 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

Synonyms

Value	Source
(4E,15E)-Bilirubin ixalpha	HMDB
(4E,15E)-Bilirubin ixα	HMDB
(e,e)-Bilirubin	HMDB
(e,e)-Bilirubin ixalpha	HMDB
(e,e)-Bilirubin ixα	HMDB
Bilirubin	HMDB
e,e-Bilirubin	HMDB
e,e-Bilirubin ixalpha	HMDB
e,e-Bilirubin ixα	HMDB
(4E,15E)-Bilirubin	HMDB

Molecular Formula

C₃₃H₃₆N₄O₆

Average Mass

584.673

Monoisotopic Mass

584.263484895

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-{[(2E)-3-ethenyl-4-methyl-5-oxo-2,5-dihydro-1H-pyrrol-2-ylidene]methyl}-4-methyl-1H-pyrrol-3-yl)propanoic acid

Traditional Name

biliveridine

CAS Registry Number

Not Available

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-BMNRKXRESA-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
Carboxylic acid
Carboxylic acid derivative
Azacycle
Organic oxide
Organic nitrogen compound
Organooxygen compound
Organonitrogen compound
Organic oxygen compound
Carbonyl group
Hydrocarbon derivative
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Physical Properties

State

Expected Solid

Predicted 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	64.45 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

Spectra

Spectrum Type	Description	Splash Key	Deposition Date	View
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS ("(4E,15E)-Bilirubin,1TMS,#1" TMS) - 70eV, Positive	Not Available	2021-10-14	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-10-15	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-10-15	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-10-15	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-10-15	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-10-15	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_1_6) - 70eV, Positive	Not Available	2021-10-15	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-10-15	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-10-15	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-10-15	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-10-15	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-10-15	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-10-15	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_2_7) - 70eV, Positive	Not Available	2021-10-15	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_2_8) - 70eV, Positive	Not Available	2021-10-15	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_2_9) - 70eV, Positive	Not Available	2021-10-15	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_2_10) - 70eV, Positive	Not Available	2021-10-15	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_2_11) - 70eV, Positive	Not Available	2021-10-15	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_2_12) - 70eV, Positive	Not Available	2021-10-15	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_2_13) - 70eV, Positive	Not Available	2021-10-15	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_2_14) - 70eV, Positive	Not Available	2021-10-15	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_2_15) - 70eV, Positive	Not Available	2021-10-15	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-10-15	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-10-15	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TBDMS_1_3) - 70eV, Positive	Not Available	2021-10-15	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-001i-0010090000-467141ca1354a02b0aef	2021-09-23	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-00s9-0030390000-ecd6322d5a093ef12c52	2021-09-23	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-000f-0090400000-57eee3679925f2fa12ee	2021-09-23	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-00kr-0010090000-d21be2c11a0dfd17c6e9	2021-09-25	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-00kr-0030190000-749f82b203e182b3e46f	2021-09-25	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0kac-0291230000-962a583eff6dd8d5cf73	2021-09-25	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)		2022-08-20	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Placenta

Tissue Locations

Placenta

Associated OMIM IDs

114500 (Colorectal cancer)
610247 (Eosinophilic esophagitis)

Human Proteins and Enzymes

Protein ID	Protein Name	Protein Type	Uniprot ID	Species

Human Pathways

Pathways

Name	SMPDB/PathBank

Metabolic Reactions

Not Available

Health Effects and Bioactivity

Health Outcome/Bioactivity	Metabolite Response/Effect	Evidence Type	Host and Biospecimen	Data Source	Reference

Microbial Sources

Superkingdom/Kingdom	Phylum	Total species	Hosts and Body Sites	Microbial Links
Bacteria	Bacteroidetes	1	Human ; Human urine; Human feces	Indirect association between microbiota composition and metabolites measured in host biospecimen

Exposure Sources

Source Type	Source Sub-type	Species	Data Source	Reference

Host Biospecimen and Location

Host and Biospecimen	Status	Mean	Std	Min	Max	Units	Age	Sex	Health Condition	Data Source	Reference
Human Placenta	Detected but not Quantified						Not Specified	Not Specified	Normal	HMDB	34986597

External Links

HMDB ID

HMDB0240584

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

4474753

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

5315454

PDB ID

Not Available

ChEBI ID

132996

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

General References

Lightner DA, Wooldridge TA, McDonagh AF: Configurational isomerization of bilirubin and the mechanism of jaundice phototherapy. Biochem Biophys Res Commun. 1979 Jan 30;86(2):235-43. doi: 10.1016/0006-291x(79)90857-x. [PubMed:426785 ]
Elshenawy S, Pinney SE, Stuart T, Doulias PT, Zura G, Parry S, Elovitz MA, Bennett MJ, Bansal A, Strauss JF 3rd, Ischiropoulos H, Simmons RA: The Metabolomic Signature of the Placenta in Spontaneous Preterm Birth. Int J Mol Sci. 2020 Feb 4;21(3). pii: ijms21031043. doi: 10.3390/ijms21031043. [PubMed:32033212 ]

Showing metabocard for (4E,15E)-Bilirubin (MMDBc0000802)

MOL for #<Metabolite:0x00007fd0cf8115a8>

3D MOL for #<Metabolite:0x00007fd0cf8115a8>

3D SDF for #<Metabolite:0x00007fd0cf8115a8>

3D-SDF for #<Metabolite:0x00007fd0cf8115a8>

PDB for #<Metabolite:0x00007fd0cf8115a8>

3D PDB for #<Metabolite:0x00007fd0cf8115a8>

SMILES for #<Metabolite:0x00007fd0cf8115a8>

INCHI for #<Metabolite:0x00007fd0cf8115a8>

Structure for #<Metabolite:0x00007fd0cf8115a8>

3D Structure for #<Metabolite:0x00007fd0cf8115a8>