MiMeDB: Showing metabocard for Mesobilirubinogen (MMDBc0000576)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2020-12-10 18:50:18 UTC

Update Date

2024-04-30 19:33:05 UTC

Metabolite ID

MMDBc0000576

Metabolite Identification

Common Name

Mesobilirubinogen

Description

Mesobilirubinogen (also known as I-urobilinogen) is a tetrapyrrole chemical compound that is closely related to two other compounds: urobilinogen (also known as D-urobilinogen) and stercobilinogen (also known as L-urobilinogen). Specifically, urobilinogen can be reduced to form mesobilirubinogen, and mesobilirubinogen can be further reduced to form stercobilinogen. Confusingly, all three of these compounds are frequently collectively referred to as "urobilinogens". Urobilinogen is the parent compound of both stercobilin (the pigment that is responsible for the brown colour of feces) and urobilin (the pigment that is responsible for the yellow colour of urine). Urobilinogen is formed through the microbial degradation of its parent compound bilirubin. Urobilinogen is actually generated through the degradation of heme, the red pigment in hemoglobin and red blood cells (RBCs). RBCs have a life span of about 120 days. When the RBCs have reached the end of their useful lifespan, the cells are engulfed by macrophages and their constituents recycled or disposed of. Heme is broken down when the heme ring is opened by the enzyme known as heme oxygenase, which is found in the endoplasmic reticulum of the macrophages. The oxidation process produces the linear tetrapyrrole known as biliverdin along with ferric iron (Fe3+), and carbon monoxide (CO). In the next reaction, a second methylene group (located between rings III and IV of the porphyrin ring) is reduced by the enzyme known as biliverdin reductase, producing bilirubin. Bilirubin is significantly less extensively conjugated than biliverdin. This reduction causes a change in the colour of the biliverdin molecule from blue-green (vert or verd for green) to yellow-red, which is the colour of bilirubin (ruby or rubi for red). In plasma, virtually all the bilirubin is tightly bound to plasma proteins, largely albumin, because it is only sparingly soluble in aqueous solutions at physiological pH. In the sinusoids, unconjugated bilirubin dissociates from albumin, enters the liver cells across the cell membrane through non-ionic diffusion to the smooth endoplasmatic reticulum. In hepatocytes, bilirubin-UDP-glucuronyltransferase (bilirubin-UGT) adds 2 additional glucuronic acid molecules to bilirubin to produce the more water-soluble version of the molecule known as bilirubin diglucuronide. The bilirubin diglucuronide is transferred rapidly across the canalicular membrane into the bile canaliculi where it is then excreted as bile into the large intestine. The bilirubin is further degraded (reduced) by microbes present in the large intestine to form a colourless product known as urobilinogen. Urobilinogen that remains in the colon can either be reduced to stercobilinogen and finally oxidized to stercobilin, or it can be directly reduced to stercobilin. Some of the urobilinogen produced by the gut bacteria is reabsorbed and re-enters the enterohepatic circulation. This reabsorbed urobilinogen is oxidized and converted to urobilin. The urobilin is processed through the kidneys and then excreted in the urine, which causes the yellowish colour in urine.

Structure

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

  Mrv1652302131919072D          

 43 46  0  0  0  0            999 V2000
   -1.8645   -1.3329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7846   -2.1176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0395   -1.3329    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1195   -2.1176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9041   -2.3725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4520   -2.6025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1207    1.0802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0139    0.0882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2069    0.2597    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8744    1.4156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0459    2.2227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4264    0.8026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2469    0.8889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5824    1.6425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4062    1.4927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7846   -2.1176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.0396   -1.3329    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1195   -2.1176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9042   -2.3725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.4520   -3.4275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1665   -3.8400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8809   -5.0775    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1665   -4.6650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4520   -5.0775    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 37  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 27  1  0  0  0  0
  4  6  1  0  0  0  0
  4  5  1  0  0  0  0
  6 39  1  0  0  0  0
 15  7  2  0  0  0  0
  7  9  1  0  0  0  0
 10  7  1  0  0  0  0
  8 37  1  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
 13 14  1  0  0  0  0
 16 27  1  0  0  0  0
 18 16  1  0  0  0  0
 21 16  2  0  0  0  0
 38 17  1  0  0  0  0
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 19 17  2  0  0  0  0
 19 21  1  0  0  0  0
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 22 23  1  0  0  0  0
 23 25  1  0  0  0  0
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 31 35  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 39 40  1  0  0  0  0
 40 42  1  0  0  0  0
 42 41  2  0  0  0  0
 42 43  1  0  0  0  0
M  END

HMDB0001898
     RDKit          3D
Mesobilirubinogen
 87 90  0  0  0  0  0  0  0  0999 V2000
    6.1974    4.1908   -0.0250 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8772    3.7698    1.3936 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8283    2.6896    1.3831 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9381    1.4675    1.8356 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1531    0.9020    2.4674 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6853    0.6844    1.6041 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0390   -0.3274    0.5192 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8953   -1.2038    0.1620 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7061   -1.3702    0.7262 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9554   -2.2984    0.0598 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3964   -2.6118    0.4225 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5003   -1.6625    0.0671 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1557   -0.9257    1.0307 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1555   -0.2001    0.5179 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0880    0.6817    1.2699 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7948    2.1333    1.1908 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7957    2.7045   -0.1014 N   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.0647    4.4015   -1.1961 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3877    3.7858    1.1495 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.8291    1.5060    3.8184 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1674   -0.4593   -0.8253 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.1321   -1.3682   -1.0897 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8091   -1.8693   -2.4486 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6647   -1.1457   -3.0822 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4044   -1.7432   -4.4163 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3820   -1.8511   -5.2015 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8365   -2.1865   -4.8379 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7147   -2.7382   -0.9746 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4277   -3.7866   -1.9671 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6052   -5.1729   -1.3425 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556   -6.2646   -2.3022 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0388   -6.0365   -3.4834 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.9311   -2.0611   -0.9265 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0642   -2.2279   -1.8765 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7471    1.6491    1.0646 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4717    2.8532    0.8861 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9940    3.9104    0.3672 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7201    5.1542   -0.0672 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8831    3.4387   -0.4942 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.7971    3.3373    1.8268 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8361   -0.9835    0.9397 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4843    0.2045   -0.3394 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.6909   -3.6478    0.0091 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8850   -0.9438    2.0303 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0149    0.3930    2.3597 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1192    0.4136    0.9564 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8231    2.4112    1.6833 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1762    2.4781   -0.9045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1139    5.4324    2.2951 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3189    4.1493    2.0041 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8448    5.2897    0.6160 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9061    3.6279    3.6771 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2835    3.0295    3.9845 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2358    0.9685    2.9441 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6974    1.6863    4.5458 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1651    0.8016    4.3642 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4890   -0.7510   -2.5232 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6338    0.8002   -2.5435 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9764    0.4751   -1.3102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6461   -2.9546   -2.4963 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6915   -1.6917   -3.1286 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9756   -0.0660   -3.3303 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2585   -1.0826   -2.5354 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0758   -3.1320   -5.0467 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1410   -3.7107   -2.8419 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4384   -3.7598   -2.3926 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8785   -5.3227   -0.5075 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6395   -5.2568   -0.9741 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3988   -7.7848   -0.9047 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8060   -2.9585   -1.5156 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6001   -1.2508   -1.9436 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7036   -2.4386   -2.9155 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7448    1.5297    0.8373 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  4  6  1  0
  6  7  1  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  1  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  1  0
 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
  1 46  1  0
  2 47  1  0
  2 48  1  0
  5 49  1  0
  5 50  1  0
  5 51  1  0
  6 52  1  0
  7 53  1  0
  7 54  1  0
  9 55  1  0
 11 56  1  0
 11 57  1  0
 13 58  1  0
 15 59  1  0
 15 60  1  0
 16 61  1  0
 17 62  1  0
 21 63  1  0
 21 64  1  0
 21 65  1  0
 23 66  1  0
 23 67  1  0
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 24 69  1  0
 24 70  1  0
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 26 73  1  0
 28 74  1  0
 28 75  1  0
 29 76  1  0
 29 77  1  0
 32 78  1  0
 34 79  1  0
 34 80  1  0
 35 81  1  0
 35 82  1  0
 38 83  1  0
 40 84  1  0
 40 85  1  0
 40 86  1  0
 41 87  1  0
M  END

  Mrv1652302131919072D          

 43 46  0  0  0  0            999 V2000
   -1.8645   -1.3329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7846   -2.1176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0395   -1.3329    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1195   -2.1176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9041   -2.3725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4520   -2.6025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1207    1.0802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0139    0.0882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2069    0.2597    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8744    1.4156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0459    2.2227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4264    0.8026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2469    0.8889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5824    1.6425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4062    1.4927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7846   -2.1176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8646   -1.3329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0396   -1.3329    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1195   -2.1176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9042   -2.3725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4521   -2.6025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4521   -3.4275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1666   -3.8400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4521   -5.0775    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1666   -4.6650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8809   -5.0775    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.3725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0139    0.0882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4265    0.8026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2469    0.8889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8744    1.4156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0460    2.2227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8306    2.4775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2070    0.2597    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1207    1.0802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4063    1.4927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3495   -0.6655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3495   -0.6655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4520   -3.4275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1665   -3.8400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8809   -5.0775    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1665   -4.6650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4520   -5.0775    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 37  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 27  1  0  0  0  0
  4  6  1  0  0  0  0
  4  5  1  0  0  0  0
  6 39  1  0  0  0  0
 15  7  2  0  0  0  0
  7  9  1  0  0  0  0
 10  7  1  0  0  0  0
  8 37  1  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
 13 14  1  0  0  0  0
 16 27  1  0  0  0  0
 18 16  1  0  0  0  0
 21 16  2  0  0  0  0
 38 17  1  0  0  0  0
 18 17  1  0  0  0  0
 19 17  2  0  0  0  0
 19 21  1  0  0  0  0
 19 20  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 25  1  0  0  0  0
 25 24  2  0  0  0  0
 25 26  1  0  0  0  0
 28 34  1  0  0  0  0
 29 28  1  0  0  0  0
 38 28  1  0  0  0  0
 31 29  2  0  0  0  0
 29 30  1  0  0  0  0
 31 35  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 39 40  1  0  0  0  0
 40 42  1  0  0  0  0
 42 41  2  0  0  0  0
 42 43  1  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0000576

> <DATABASE_NAME>
MIME

> <SMILES>
CCC1=C(C)C(=O)NC1CC1=C(C)C(CCC(O)=O)=C(CC2=C(CCC(O)=O)C(C)=C(CC3NC(=O)C(CC)=C3C)N2)N1

> <INCHI_IDENTIFIER>
InChI=1S/C33H44N4O6/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/h26-27,34-35H,7-15H2,1-6H3,(H,36,43)(H,37,42)(H,38,39)(H,40,41)

> <INCHI_KEY>
OBHRVMZSZIDDEK-UHFFFAOYSA-N

> <FORMULA>
C33H44N4O6

> <MOLECULAR_WEIGHT>
592.7257

> <EXACT_MASS>
592.32608516

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
87

> <JCHEM_AVERAGE_POLARIZABILITY>
67.37659711124263

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-(2-{[3-(2-carboxyethyl)-5-[(4-ethyl-3-methyl-5-oxo-2,5-dihydro-1H-pyrrol-2-yl)methyl]-4-methyl-1H-pyrrol-2-yl]methyl}-5-[(3-ethyl-4-methyl-5-oxo-2,5-dihydro-1H-pyrrol-2-yl)methyl]-4-methyl-1H-pyrrol-3-yl)propanoic acid

> <ALOGPS_LOGP>
3.11

> <JCHEM_LOGP>
3.768792699666668

> <ALOGPS_LOGS>
-4.53

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
4.6631641710919425

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.060396374362501

> <JCHEM_PKA_STRONGEST_BASIC>
-0.01791713640632131

> <JCHEM_POLAR_SURFACE_AREA>
164.38

> <JCHEM_REFRACTIVITY>
166.04180000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.74e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
urobilinogen

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0001898
     RDKit          3D
Mesobilirubinogen
 87 90  0  0  0  0  0  0  0  0999 V2000
    6.1974    4.1908   -0.0250 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8772    3.7698    1.3936 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8283    2.6896    1.3831 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9381    1.4675    1.8356 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1531    0.9020    2.4674 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6853    0.6844    1.6041 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0390   -0.3274    0.5192 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8953   -1.2038    0.1620 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7061   -1.3702    0.7262 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9554   -2.2984    0.0598 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3964   -2.6118    0.4225 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5003   -1.6625    0.0671 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1557   -0.9257    1.0307 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1555   -0.2001    0.5179 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0880    0.6817    1.2699 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7948    2.1333    1.1908 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7957    2.7045   -0.1014 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7840    3.7116   -0.1645 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0647    4.4015   -1.1961 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3877    3.7858    1.1495 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4939    4.7424    1.5193 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8398    2.8957    1.9728 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2125    2.7844    3.3963 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8291    1.5060    3.8184 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1674   -0.4593   -0.8253 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1059    0.0600   -1.8858 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1321   -1.3682   -1.0897 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8091   -1.8693   -2.4486 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6647   -1.1457   -3.0822 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4044   -1.7432   -4.4163 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3820   -1.8511   -5.2015 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8365   -2.1865   -4.8379 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7147   -2.7382   -0.9746 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4277   -3.7866   -1.9671 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6052   -5.1729   -1.3425 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556   -6.2646   -2.3022 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0388   -6.0365   -3.4834 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4666   -7.6160   -1.9141 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9311   -2.0611   -0.9265 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0642   -2.2279   -1.8765 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7471    1.6491    1.0646 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4717    2.8532    0.8861 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9940    3.9104    0.3672 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7201    5.1542   -0.0672 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8831    3.4387   -0.4942 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3141    4.2144   -0.6667 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7971    3.3373    1.8268 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5150    4.5877    2.0152 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5829    1.6922    3.1256 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9148   -0.0068    3.0839 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9372    0.6901    1.6951 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3278    0.2199    2.5200 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8361   -0.9835    0.9397 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4843    0.2045   -0.3394 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3653   -0.8624    1.5725 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4404   -2.8166    1.5328 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6909   -3.6478    0.0091 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8850   -0.9438    2.0303 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0149    0.3930    2.3597 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1192    0.4136    0.9564 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8231    2.4112    1.6833 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1762    2.4781   -0.9045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1139    5.4324    2.2951 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3189    4.1493    2.0041 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8448    5.2897    0.6160 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9061    3.6279    3.6771 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2835    3.0295    3.9845 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2358    0.9685    2.9441 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6974    1.6863    4.5458 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1651    0.8016    4.3642 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4890   -0.7510   -2.5232 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6338    0.8002   -2.5435 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9764    0.4751   -1.3102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6461   -2.9546   -2.4963 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6915   -1.6917   -3.1286 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9756   -0.0660   -3.3303 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2585   -1.0826   -2.5354 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0758   -3.1320   -5.0467 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1410   -3.7107   -2.8419 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4384   -3.7598   -2.3926 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8785   -5.3227   -0.5075 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6395   -5.2568   -0.9741 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3988   -7.7848   -0.9047 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8060   -2.9585   -1.5156 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6001   -1.2508   -1.9436 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7036   -2.4386   -2.9155 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7448    1.5297    0.8373 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
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 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  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
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 14 25  2  0
 25 26  1  0
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 27 28  1  0
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 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
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  2 47  1  0
  2 48  1  0
  5 49  1  0
  5 50  1  0
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 11 56  1  0
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 13 58  1  0
 15 59  1  0
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 21 63  1  0
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 32 78  1  0
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 35 81  1  0
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 38 83  1  0
 40 84  1  0
 40 85  1  0
 40 86  1  0
 41 87  1  0
M  END

HEADER    PROTEIN                                 13-FEB-19   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   13-FEB-19         0                                  
HETATM    1  C   UNK     0      -3.480  -2.488   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.465  -3.953   0.000  0.00  0.00           C+0
HETATM    3  N   UNK     0      -1.940  -2.488   0.000  0.00  0.00           N+0
HETATM    4  C   UNK     0      -3.956  -3.953   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -5.421  -4.429   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -2.710  -4.858   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -2.092   2.016   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -3.759   0.165   0.000  0.00  0.00           C+0
HETATM    9  N   UNK     0      -2.253   0.485   0.000  0.00  0.00           N+0
HETATM   10  C   UNK     0      -3.499   2.642   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -3.819   4.149   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -4.529   1.498   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -6.061   1.659   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -6.687   3.066   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      -0.758   2.786   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0       1.465  -3.953   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       3.481  -2.488   0.000  0.00  0.00           C+0
HETATM   18  N   UNK     0       1.941  -2.488   0.000  0.00  0.00           N+0
HETATM   19  C   UNK     0       3.956  -3.953   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       5.421  -4.429   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       2.711  -4.858   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       2.711  -6.398   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       4.044  -7.168   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       2.711  -9.478   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0       4.044  -8.708   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0       5.378  -9.478   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0       0.000  -4.429   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       3.759   0.165   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       4.529   1.498   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       6.061   1.659   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       3.499   2.642   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       3.819   4.149   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       5.284   4.625   0.000  0.00  0.00           C+0
HETATM   34  N   UNK     0       2.253   0.485   0.000  0.00  0.00           N+0
HETATM   35  C   UNK     0       2.092   2.016   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0       0.758   2.786   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0      -4.386  -1.242   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       4.386  -1.242   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      -2.710  -6.398   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      -4.044  -7.168   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0      -5.378  -9.478   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0      -4.044  -8.708   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0      -2.710  -9.478   0.000  0.00  0.00           O+0
CONECT    1   37    3    4                                                  
CONECT    2    6    3   27                                                  
CONECT    3    1    2                                                       
CONECT    4    1    6    5                                                  
CONECT    5    4                                                            
CONECT    6    2    4   39                                                  
CONECT    7   15    9   10                                                  
CONECT    8   37    9   12                                                  
CONECT    9    7    8                                                       
CONECT   10    7   12   11                                                  
CONECT   11   10                                                            
CONECT   12    8   10   13                                                  
CONECT   13   12   14                                                       
CONECT   14   13                                                            
CONECT   15    7                                                            
CONECT   16   27   18   21                                                  
CONECT   17   38   18   19                                                  
CONECT   18   16   17                                                       
CONECT   19   17   21   20                                                  
CONECT   20   19                                                            
CONECT   21   16   19   22                                                  
CONECT   22   21   23                                                       
CONECT   23   22   25                                                       
CONECT   24   25                                                            
CONECT   25   23   24   26                                                  
CONECT   26   25                                                            
CONECT   27    2   16                                                       
CONECT   28   34   29   38                                                  
CONECT   29   28   31   30                                                  
CONECT   30   29                                                            
CONECT   31   29   35   32                                                  
CONECT   32   31   33                                                       
CONECT   33   32                                                            
CONECT   34   28   35                                                       
CONECT   35   31   34   36                                                  
CONECT   36   35                                                            
CONECT   37    1    8                                                       
CONECT   38   17   28                                                       
CONECT   39    6   40                                                       
CONECT   40   39   42                                                       
CONECT   41   42                                                            
CONECT   42   40   41   43                                                  
CONECT   43   42                                                            
MASTER        0    0    0    0    0    0    0    0   43    0   92    0
END

COMPND    HMDB0001898
HETATM    1  C1  UNL     1       6.197   4.191  -0.025  1.00  0.00           C  
HETATM    2  C2  UNL     1       5.877   3.770   1.394  1.00  0.00           C  
HETATM    3  C3  UNL     1       4.828   2.690   1.383  1.00  0.00           C  
HETATM    4  C4  UNL     1       4.938   1.467   1.836  1.00  0.00           C  
HETATM    5  C5  UNL     1       6.153   0.902   2.467  1.00  0.00           C  
HETATM    6  C6  UNL     1       3.685   0.684   1.604  1.00  0.00           C  
HETATM    7  C7  UNL     1       4.039  -0.327   0.519  1.00  0.00           C  
HETATM    8  C8  UNL     1       2.895  -1.204   0.162  1.00  0.00           C  
HETATM    9  N1  UNL     1       1.706  -1.370   0.726  1.00  0.00           N  
HETATM   10  C9  UNL     1       0.955  -2.298   0.060  1.00  0.00           C  
HETATM   11  C10 UNL     1      -0.396  -2.612   0.422  1.00  0.00           C  
HETATM   12  C11 UNL     1      -1.500  -1.663   0.067  1.00  0.00           C  
HETATM   13  N2  UNL     1      -2.156  -0.926   1.031  1.00  0.00           N  
HETATM   14  C12 UNL     1      -3.155  -0.200   0.518  1.00  0.00           C  
HETATM   15  C13 UNL     1      -4.088   0.682   1.270  1.00  0.00           C  
HETATM   16  C14 UNL     1      -3.795   2.133   1.191  1.00  0.00           C  
HETATM   17  N3  UNL     1      -3.796   2.704  -0.101  1.00  0.00           N  
HETATM   18  C15 UNL     1      -4.784   3.712  -0.165  1.00  0.00           C  
HETATM   19  O1  UNL     1      -5.065   4.402  -1.196  1.00  0.00           O  
HETATM   20  C16 UNL     1      -5.388   3.786   1.149  1.00  0.00           C  
HETATM   21  C17 UNL     1      -6.494   4.742   1.519  1.00  0.00           C  
HETATM   22  C18 UNL     1      -4.840   2.896   1.973  1.00  0.00           C  
HETATM   23  C19 UNL     1      -5.212   2.784   3.396  1.00  0.00           C  
HETATM   24  C20 UNL     1      -5.829   1.506   3.818  1.00  0.00           C  
HETATM   25  C21 UNL     1      -3.167  -0.459  -0.825  1.00  0.00           C  
HETATM   26  C22 UNL     1      -4.106   0.060  -1.886  1.00  0.00           C  
HETATM   27  C23 UNL     1      -2.132  -1.368  -1.090  1.00  0.00           C  
HETATM   28  C24 UNL     1      -1.809  -1.869  -2.449  1.00  0.00           C  
HETATM   29  C25 UNL     1      -0.665  -1.146  -3.082  1.00  0.00           C  
HETATM   30  C26 UNL     1      -0.404  -1.743  -4.416  1.00  0.00           C  
HETATM   31  O2  UNL     1      -1.382  -1.851  -5.201  1.00  0.00           O  
HETATM   32  O3  UNL     1       0.837  -2.186  -4.838  1.00  0.00           O  
HETATM   33  C27 UNL     1       1.715  -2.738  -0.975  1.00  0.00           C  
HETATM   34  C28 UNL     1       1.428  -3.787  -1.967  1.00  0.00           C  
HETATM   35  C29 UNL     1       1.605  -5.173  -1.343  1.00  0.00           C  
HETATM   36  C30 UNL     1       1.356  -6.265  -2.302  1.00  0.00           C  
HETATM   37  O4  UNL     1       1.039  -6.037  -3.483  1.00  0.00           O  
HETATM   38  O5  UNL     1       1.467  -7.616  -1.914  1.00  0.00           O  
HETATM   39  C31 UNL     1       2.931  -2.061  -0.927  1.00  0.00           C  
HETATM   40  C32 UNL     1       4.064  -2.228  -1.876  1.00  0.00           C  
HETATM   41  N4  UNL     1       2.747   1.649   1.065  1.00  0.00           N  
HETATM   42  C33 UNL     1       3.472   2.853   0.886  1.00  0.00           C  
HETATM   43  O6  UNL     1       2.994   3.910   0.367  1.00  0.00           O  
HETATM   44  H1  UNL     1       6.720   5.154  -0.067  1.00  0.00           H  
HETATM   45  H2  UNL     1       6.883   3.439  -0.494  1.00  0.00           H  
HETATM   46  H3  UNL     1       5.314   4.214  -0.667  1.00  0.00           H  
HETATM   47  H4  UNL     1       6.797   3.337   1.827  1.00  0.00           H  
HETATM   48  H5  UNL     1       5.515   4.588   2.015  1.00  0.00           H  
HETATM   49  H6  UNL     1       6.583   1.692   3.126  1.00  0.00           H  
HETATM   50  H7  UNL     1       5.915  -0.007   3.084  1.00  0.00           H  
HETATM   51  H8  UNL     1       6.937   0.690   1.695  1.00  0.00           H  
HETATM   52  H9  UNL     1       3.328   0.220   2.520  1.00  0.00           H  
HETATM   53  H10 UNL     1       4.836  -0.983   0.940  1.00  0.00           H  
HETATM   54  H11 UNL     1       4.484   0.204  -0.339  1.00  0.00           H  
HETATM   55  H12 UNL     1       1.365  -0.862   1.573  1.00  0.00           H  
HETATM   56  H13 UNL     1      -0.440  -2.817   1.533  1.00  0.00           H  
HETATM   57  H14 UNL     1      -0.691  -3.648   0.009  1.00  0.00           H  
HETATM   58  H15 UNL     1      -1.885  -0.944   2.030  1.00  0.00           H  
HETATM   59  H16 UNL     1      -4.015   0.393   2.360  1.00  0.00           H  
HETATM   60  H17 UNL     1      -5.119   0.414   0.956  1.00  0.00           H  
HETATM   61  H18 UNL     1      -2.823   2.411   1.683  1.00  0.00           H  
HETATM   62  H19 UNL     1      -3.176   2.478  -0.905  1.00  0.00           H  
HETATM   63  H20 UNL     1      -6.114   5.432   2.295  1.00  0.00           H  
HETATM   64  H21 UNL     1      -7.319   4.149   2.004  1.00  0.00           H  
HETATM   65  H22 UNL     1      -6.845   5.290   0.616  1.00  0.00           H  
HETATM   66  H23 UNL     1      -5.906   3.628   3.677  1.00  0.00           H  
HETATM   67  H24 UNL     1      -4.284   3.030   3.985  1.00  0.00           H  
HETATM   68  H25 UNL     1      -6.236   0.968   2.944  1.00  0.00           H  
HETATM   69  H26 UNL     1      -6.697   1.686   4.546  1.00  0.00           H  
HETATM   70  H27 UNL     1      -5.165   0.802   4.364  1.00  0.00           H  
HETATM   71  H28 UNL     1      -4.489  -0.751  -2.523  1.00  0.00           H  
HETATM   72  H29 UNL     1      -3.634   0.800  -2.543  1.00  0.00           H  
HETATM   73  H30 UNL     1      -4.976   0.475  -1.310  1.00  0.00           H  
HETATM   74  H31 UNL     1      -1.646  -2.955  -2.496  1.00  0.00           H  
HETATM   75  H32 UNL     1      -2.691  -1.692  -3.129  1.00  0.00           H  
HETATM   76  H33 UNL     1      -0.976  -0.066  -3.330  1.00  0.00           H  
HETATM   77  H34 UNL     1       0.259  -1.083  -2.535  1.00  0.00           H  
HETATM   78  H35 UNL     1       1.076  -3.132  -5.047  1.00  0.00           H  
HETATM   79  H36 UNL     1       2.141  -3.711  -2.842  1.00  0.00           H  
HETATM   80  H37 UNL     1       0.438  -3.760  -2.393  1.00  0.00           H  
HETATM   81  H38 UNL     1       0.879  -5.323  -0.507  1.00  0.00           H  
HETATM   82  H39 UNL     1       2.640  -5.257  -0.974  1.00  0.00           H  
HETATM   83  H40 UNL     1       1.399  -7.785  -0.905  1.00  0.00           H  
HETATM   84  H41 UNL     1       4.806  -2.959  -1.516  1.00  0.00           H  
HETATM   85  H42 UNL     1       4.600  -1.251  -1.944  1.00  0.00           H  
HETATM   86  H43 UNL     1       3.704  -2.439  -2.916  1.00  0.00           H  
HETATM   87  H44 UNL     1       1.745   1.530   0.837  1.00  0.00           H  
CONECT    1    2   44   45   46
CONECT    2    3   47   48
CONECT    3    4    4   42
CONECT    4    5    6
CONECT    5   49   50   51
CONECT    6    7   41   52
CONECT    7    8   53   54
CONECT    8    9   39   39
CONECT    9   10   55
CONECT   10   11   33   33
CONECT   11   12   56   57
CONECT   12   13   27   27
CONECT   13   14   58
CONECT   14   15   25   25
CONECT   15   16   59   60
CONECT   16   17   22   61
CONECT   17   18   62
CONECT   18   19   19   20
CONECT   20   21   22   22
CONECT   21   63   64   65
CONECT   22   23
CONECT   23   24   66   67
CONECT   24   68   69   70
CONECT   25   26   27
CONECT   26   71   72   73
CONECT   27   28
CONECT   28   29   74   75
CONECT   29   30   76   77
CONECT   30   31   31   32
CONECT   32   78
CONECT   33   34   39
CONECT   34   35   79   80
CONECT   35   36   81   82
CONECT   36   37   37   38
CONECT   38   83
CONECT   39   40
CONECT   40   84   85   86
CONECT   41   42   87
CONECT   42   43   43
END

HMDB0001898
     RDKit          3D
Mesobilirubinogen
 87 90  0  0  0  0  0  0  0  0999 V2000
    6.1974    4.1908   -0.0250 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8772    3.7698    1.3936 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8283    2.6896    1.3831 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9381    1.4675    1.8356 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1531    0.9020    2.4674 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6853    0.6844    1.6041 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0390   -0.3274    0.5192 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8953   -1.2038    0.1620 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7061   -1.3702    0.7262 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9554   -2.2984    0.0598 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3964   -2.6118    0.4225 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5003   -1.6625    0.0671 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1557   -0.9257    1.0307 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1555   -0.2001    0.5179 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0880    0.6817    1.2699 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7948    2.1333    1.1908 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7957    2.7045   -0.1014 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7840    3.7116   -0.1645 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0647    4.4015   -1.1961 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3877    3.7858    1.1495 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4939    4.7424    1.5193 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8398    2.8957    1.9728 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2125    2.7844    3.3963 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8291    1.5060    3.8184 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1674   -0.4593   -0.8253 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1059    0.0600   -1.8858 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1321   -1.3682   -1.0897 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8091   -1.8693   -2.4486 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6647   -1.1457   -3.0822 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4044   -1.7432   -4.4163 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3820   -1.8511   -5.2015 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8365   -2.1865   -4.8379 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7147   -2.7382   -0.9746 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4277   -3.7866   -1.9671 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6052   -5.1729   -1.3425 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556   -6.2646   -2.3022 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0388   -6.0365   -3.4834 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4666   -7.6160   -1.9141 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9311   -2.0611   -0.9265 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0642   -2.2279   -1.8765 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7471    1.6491    1.0646 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4717    2.8532    0.8861 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9940    3.9104    0.3672 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7201    5.1542   -0.0672 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.1762    2.4781   -0.9045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1139    5.4324    2.2951 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3189    4.1493    2.0041 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8448    5.2897    0.6160 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9061    3.6279    3.6771 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2835    3.0295    3.9845 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2358    0.9685    2.9441 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6974    1.6863    4.5458 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1651    0.8016    4.3642 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4890   -0.7510   -2.5232 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6338    0.8002   -2.5435 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9764    0.4751   -1.3102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6461   -2.9546   -2.4963 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6915   -1.6917   -3.1286 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9756   -0.0660   -3.3303 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2585   -1.0826   -2.5354 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0758   -3.1320   -5.0467 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1410   -3.7107   -2.8419 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4384   -3.7598   -2.3926 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8785   -5.3227   -0.5075 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6395   -5.2568   -0.9741 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8060   -2.9585   -1.5156 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6001   -1.2508   -1.9436 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7036   -2.4386   -2.9155 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7448    1.5297    0.8373 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
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 41 87  1  0
M  END

Synonyms

Value	Source
2,17-Diethyl-1,4,5,10,15,16,19,22,23,24-decahydro-3,7,13,18-tetramethyl-1,19-dioxo-21H-biline-8,12-dipropanoic acid	ChEBI
8,12-Bis(2-carboxyethyl)-3,18-diethyl-2,7,13,17-tetramethylbilane-1,19(4H,16H)-dione	ChEBI
I-urobilinogen	ChEBI
Mesobilirubinogen ixalpha	ChEBI
Urobilinogen ixalpha	ChEBI
Urobilinogen	Kegg
2,17-Diethyl-1,4,5,10,15,16,19,22,23,24-decahydro-3,7,13,18-tetramethyl-1,19-dioxo-21H-biline-8,12-dipropanoate	Generator
2,17-Diethyl-1,4,5,10,15,16,19,22,23,24-decahydro-3,7,13,18-tetramethyl-1,19-dioxo-biline-8,12-dipropionic acid	HMDB
Mesobilirubinogen	ChEBI
Mesobilirubinogen IXα	HMDB
Urobilinogen IXα	HMDB

Molecular Formula

C₃₃H₄₄N₄O₆

Average Mass

592.7257

Monoisotopic Mass

592.32608516

IUPAC Name

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

Traditional Name

urobilinogen

CAS Registry Number

Not Available

SMILES

CCC1=C(C)C(=O)NC1CC1=C(C)C(CCC(O)=O)=C(CC2=C(CCC(O)=O)C(C)=C(CC3NC(=O)C(CC)=C3C)N2)N1

InChI Identifier

InChI=1S/C33H44N4O6/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/h26-27,34-35H,7-15H2,1-6H3,(H,36,43)(H,37,42)(H,38,39)(H,40,41)

InChI Key

OBHRVMZSZIDDEK-UHFFFAOYSA-N

Chemical Taxonomy

Functional Ontology

Physical Properties

Spectra

Spectrum Type	Description	Splash Key	Deposition Date	View
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-00di-6500190000-673e8c4460e3cdbdd8e2	2017-09-01	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positive	splash10-00dj-7500019000-dc792020abb23fbb3064	2017-10-06	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS ("Mesobilirubinogen,1TMS,#1" TMS) - 70eV, Positive	Not Available	2021-10-14	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
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-IT , negative	splash10-014i-0060900000-67682461aceaa81b9cc2	2017-09-14	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-006x-0000090000-a65bbba494a7e099f9c4	2017-09-01	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-00dm-1100190000-7cf7854534fedc5bbfc1	2017-09-01	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-052f-9010240000-d75cd70ca41532190bfc	2017-09-01	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0006-0000290000-a18b99b2b4373146a032	2021-09-25	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0006-2200890000-cf0c2e6ff644591038b0	2021-09-25	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-000f-4970330000-d515de7fece55949f271	2021-09-25	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-004i-0000090000-181b914f66e7110dfe7d	2017-09-01	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-00bj-0100290000-875b38ee4fed5fc0ecd8	2017-09-01	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-05n0-1010940000-9f8c080267aa82fc0b96	2017-09-01	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0ufr-0011960000-50b1dbb2c2c4f704b5c8	2021-09-25	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0w4i-0210940000-17857bfc32a5c7d5f66c	2021-09-25	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-008a-4642920000-dd8a11d07863f98ea6f2	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

Human Proteins and Enzymes

Human Pathways

Metabolic Reactions

Health Effects and Bioactivity

Microbial Sources

Exposure Sources

Host Biospecimen and Location

External Links

References

Showing metabocard for Mesobilirubinogen (MMDBc0000576)

MOL for #<Metabolite:0x00007fb7d8c7ba68>

3D MOL for #<Metabolite:0x00007fb7d8c7ba68>

3D SDF for #<Metabolite:0x00007fb7d8c7ba68>

3D-SDF for #<Metabolite:0x00007fb7d8c7ba68>

PDB for #<Metabolite:0x00007fb7d8c7ba68>

3D PDB for #<Metabolite:0x00007fb7d8c7ba68>

SMILES for #<Metabolite:0x00007fb7d8c7ba68>

INCHI for #<Metabolite:0x00007fb7d8c7ba68>

Structure for #<Metabolite:0x00007fb7d8c7ba68>

3D Structure for #<Metabolite:0x00007fb7d8c7ba68>