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Showing metabocard for Bilirubin diglucuronide (HMDB0003325)

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IdentificationTaxonomyOntologyPhysical propertiesSpectraBiological propertiesConcentrationsLinksReferencesenzymes (22) Show 22 proteinsXML
enzymes (22) Show 22 proteins
Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2006-07-26 10:28:39 UTC
Update Date2021-09-14 15:42:00 UTC
HMDB IDHMDB0003325
Secondary Accession Numbers
  • HMDB0006518
  • HMDB03325
  • HMDB06518
Metabolite Identification
Common NameBilirubin diglucuronide
DescriptionBilirubin diglucuronide is a glucuronidated version of bilirubin, a tetrapyrrole compound produced via heme degradation. Heme is the red pigment in haemoglobin 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 color of the biliverdin molecule from blue-green (vert or verd for green) to yellow-red, which is the color 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.
Structure
Data?1582752270
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0003325 (Bilirubin diglucuronide)


  Mrv1652307191923422D          

 67 72  0  0  0  0            999 V2000
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   -1.8744    1.4156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

3D MOL for HMDB0003325 (Bilirubin diglucuronide)

HMDB0003325
     RDKit          3D
Bilirubin diglucuronide
119124  0  0  0  0  0  0  0  0999 V2000
    3.9603    8.7339    4.2361 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2533    7.7728    4.7765 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9571    6.5166    4.1093 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2488    5.5415    4.6435 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6310    5.5546    6.0198 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1562    4.4377    3.6687 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4907    3.3506    3.9136 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4086    2.2586    2.9390 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2658    1.6937    2.5249 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4890    0.6732    1.6496 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6330   -0.1101    1.0125 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.9400    1.7989   -2.0601 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0631    5.3052   -4.9518 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.5537   -4.9054   -2.6187 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.6170   -4.2487   -3.8626 O   0  0  0  0  0  0  0  0  0  0  0  0
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    6.3790   -2.9179   -1.1502 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.7918   -1.6992   -1.7134 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4169    1.5818    2.3119 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8944    1.7602    2.4250 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8543    4.8006    2.4972 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3771    6.1217    2.7478 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0615    6.7946    1.9432 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3891    8.6834    3.2455 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1667    9.6705    4.7652 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8733    7.9319    5.7727 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6505    5.0156    5.9109 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3868    6.5752    6.3479 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.9640    3.2353    4.8884 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6996    2.0001    2.8376 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.4898    2.9578   -3.2075 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.0675    7.5858   -5.1287 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5845    6.7598   -5.7778 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0019    6.1966   -5.6528 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6768    4.0635   -4.2830 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1024    5.3828   -5.4152 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7271    0.8620   -3.3856 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1939    1.1257   -4.3846 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6683   -0.4854   -3.8329 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2076   -2.1139   -0.6636 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1225   -1.5000   -2.1115 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4930   -0.0682   -0.5410 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5558   -0.7607    0.8018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3213   -4.1814    0.2831 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3163   -4.5299    0.8850 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9784   -5.3998    3.2831 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9241   -6.6836    2.7069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8916   -6.3682    0.1887 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4839   -6.9091    2.7564 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1720   -4.9455    4.2486 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2957   -4.5603    2.4222 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3664   -5.0128    0.0459 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0727   -1.3776    0.8287 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6509   -0.4606    1.0621 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6685   -0.0569   -1.2861 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1811    0.8364   -0.9464 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8614   -2.8699   -2.6796 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4475   -5.2455   -3.1331 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7088   -7.4573   -0.4875 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1718   -5.8332   -2.7510 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4274   -3.6512   -3.9145 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1486   -3.6073   -2.1000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0561   -4.5651    0.2874 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3729   -2.8025   -0.0459 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1902   -1.1230   -1.0229 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2772    2.2388    1.4953 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1565    2.3236    3.3468 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4024    0.7699    2.5009 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9539    4.2401    1.6323 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
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 33 94  1  6
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 40 98  1  0
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 42100  1  0
 43101  1  1
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 60113  1  0
 61114  1  1
 62115  1  0
 64116  1  0
 64117  1  0
 64118  1  0
 65119  1  0
M  END
Download

3D SDF for HMDB0003325 (Bilirubin diglucuronide)


  Mrv1652307191923422D          

 67 72  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
    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
   -3.5953   -4.6650    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5953   -3.8400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3099   -3.4274    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.0243   -3.8400    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.0244   -4.6650    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.3098   -5.0775    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.3098   -5.9025    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7389   -5.0774    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7388   -3.4275    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3099   -2.6024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5955   -2.1899    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0244   -2.1899    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8810   -5.0775    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5954   -4.6650    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5954   -3.8400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3100   -3.4274    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0244   -3.8400    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0245   -4.6650    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3099   -5.0775    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3099   -5.9025    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7390   -5.0774    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7389   -3.4275    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3100   -2.6024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5956   -2.1899    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0245   -2.1899    0.0000 O   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
 15  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
 13 14  2  0  0  0  0
 16 26  1  0  0  0  0
 18 16  1  0  0  0  0
 21 16  2  0  0  0  0
 37 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
 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
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 31 32  2  0  0  0  0
 33 34  1  0  0  0  0
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 43 48  1  0  0  0  0
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 43 40  1  1  0  0  0
 45 52  1  1  0  0  0
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 47 50  1  1  0  0  0
 48 49  1  6  0  0  0
 58 59  1  0  0  0  0
 59 60  1  0  0  0  0
 60 61  1  0  0  0  0
 56 61  1  0  0  0  0
 57 58  1  0  0  0  0
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 56 55  1  6  0  0  0
 58 65  1  6  0  0  0
 65 66  2  0  0  0  0
 65 67  1  0  0  0  0
 59 64  1  1  0  0  0
 60 63  1  6  0  0  0
 61 62  1  1  0  0  0
 25 55  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0003325

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1=C(C=C)\C(NC1=O)=C\C1=C(C)C(CCC(=O)O[C@@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)C(O)=O)=C(CC2=C(CCC(=O)O[C@@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)C(O)=O)C(C)=C(N2)\C=C2/NC(=O)C(C=C)=C2C)N1

> <INCHI_IDENTIFIER>
InChI=1S/C45H52N4O18/c1-7-20-19(6)40(58)49-27(20)14-25-18(5)23(10-12-31(51)65-45-37(57)33(53)35(55)39(67-45)43(62)63)29(47-25)15-28-22(17(4)24(46-28)13-26-16(3)21(8-2)41(59)48-26)9-11-30(50)64-44-36(56)32(52)34(54)38(66-44)42(60)61/h7-8,13-14,32-39,44-47,52-57H,1-2,9-12,15H2,3-6H3,(H,48,59)(H,49,58)(H,60,61)(H,62,63)/b26-13-,27-14-/t32-,33-,34-,35-,36+,37+,38-,39-,44+,45+/m0/s1

> <INCHI_KEY>
SCJLWMXOOYZBTH-BTVQFETGSA-N

> <FORMULA>
C45H52N4O18

> <MOLECULAR_WEIGHT>
936.921

> <EXACT_MASS>
936.32766085

> <JCHEM_ACCEPTOR_COUNT>
18

> <JCHEM_ATOM_COUNT>
119

> <JCHEM_AVERAGE_POLARIZABILITY>
97.04456636799642

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
12

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3S,4S,5R,6S)-6-{[3-(2-{[3-(3-{[(2S,3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy}-3-oxopropyl)-5-{[(2E)-3-ethenyl-5-hydroxy-4-methyl-2H-pyrrol-2-ylidene]methyl}-4-methyl-1H-pyrrol-2-yl]methyl}-5-{[(2E)-4-ethenyl-5-hydroxy-3-methyl-2H-pyrrol-2-ylidene]methyl}-4-methyl-1H-pyrrol-3-yl)propanoyl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid

> <ALOGPS_LOGP>
1.32

> <JCHEM_LOGP>
-1.6701847228757458

> <ALOGPS_LOGS>
-3.87

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.398018524706615

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.89546380233829

> <JCHEM_PKA_STRONGEST_BASIC>
4.3953747593091315

> <JCHEM_POLAR_SURFACE_AREA>
363.80000000000007

> <JCHEM_REFRACTIVITY>
234.53660000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
18

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.26e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3S,4S,5R,6S)-6-{[3-(2-{[3-(3-{[(2S,3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy}-3-oxopropyl)-5-{[(2E)-3-ethenyl-5-hydroxy-4-methylpyrrol-2-ylidene]methyl}-4-methyl-1H-pyrrol-2-yl]methyl}-5-{[(2E)-4-ethenyl-5-hydroxy-3-methylpyrrol-2-ylidene]methyl}-4-methyl-1H-pyrrol-3-yl)propanoyl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0003325 (Bilirubin diglucuronide)

HMDB0003325
     RDKit          3D
Bilirubin diglucuronide
119124  0  0  0  0  0  0  0  0999 V2000
    3.9603    8.7339    4.2361 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

PDB for HMDB0003325 (Bilirubin diglucuronide)

HEADER    PROTEIN                                 19-JUL-19   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-JUL-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  C   UNK     0       0.000  -4.429   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       3.759   0.165   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       4.529   1.498   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       6.061   1.659   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       3.499   2.642   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       3.819   4.149   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       5.284   4.625   0.000  0.00  0.00           C+0
HETATM   33  N   UNK     0       2.253   0.485   0.000  0.00  0.00           N+0
HETATM   34  C   UNK     0       2.092   2.016   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0       0.758   2.786   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0      -4.386  -1.242   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       4.386  -1.242   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      -2.710  -6.398   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      -4.044  -7.168   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0      -5.378  -9.478   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0      -4.044  -8.708   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0      -2.710  -9.478   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0      -6.711  -8.708   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0      -6.711  -7.168   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0      -8.045  -6.398   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      -9.379  -7.168   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      -9.379  -8.708   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      -8.045  -9.478   0.000  0.00  0.00           C+0
HETATM   49  O   UNK     0      -8.045 -11.018   0.000  0.00  0.00           O+0
HETATM   50  O   UNK     0     -10.713  -9.478   0.000  0.00  0.00           O+0
HETATM   51  O   UNK     0     -10.712  -6.398   0.000  0.00  0.00           O+0
HETATM   52  C   UNK     0      -8.045  -4.858   0.000  0.00  0.00           C+0
HETATM   53  O   UNK     0      -6.712  -4.088   0.000  0.00  0.00           O+0
HETATM   54  O   UNK     0      -9.379  -4.088   0.000  0.00  0.00           O+0
HETATM   55  O   UNK     0       5.378  -9.478   0.000  0.00  0.00           O+0
HETATM   56  C   UNK     0       6.711  -8.708   0.000  0.00  0.00           C+0
HETATM   57  O   UNK     0       6.711  -7.168   0.000  0.00  0.00           O+0
HETATM   58  C   UNK     0       8.045  -6.398   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0       9.379  -7.168   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0       9.379  -8.708   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0       8.045  -9.478   0.000  0.00  0.00           C+0
HETATM   62  O   UNK     0       8.045 -11.018   0.000  0.00  0.00           O+0
HETATM   63  O   UNK     0      10.713  -9.478   0.000  0.00  0.00           O+0
HETATM   64  O   UNK     0      10.713  -6.398   0.000  0.00  0.00           O+0
HETATM   65  C   UNK     0       8.045  -4.858   0.000  0.00  0.00           C+0
HETATM   66  O   UNK     0       6.712  -4.088   0.000  0.00  0.00           O+0
HETATM   67  O   UNK     0       9.379  -4.088   0.000  0.00  0.00           O+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   15    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   14                                                       
CONECT   14   13                                                            
CONECT   15    7                                                            
CONECT   16   26   18   21                                                  
CONECT   17   37   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   55                                                  
CONECT   26    2   16                                                       
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   17   27                                                       
CONECT   38    6   39                                                       
CONECT   39   38   41                                                       
CONECT   40   41   43                                                       
CONECT   41   39   40   42                                                  
CONECT   42   41                                                            
CONECT   43   48   44   40                                                  
CONECT   44   45   43                                                       
CONECT   45   46   44   52                                                  
CONECT   46   45   47   51                                                  
CONECT   47   46   48   50                                                  
CONECT   48   47   43   49                                                  
CONECT   49   48                                                            
CONECT   50   47                                                            
CONECT   51   46                                                            
CONECT   52   45   53   54                                                  
CONECT   53   52                                                            
CONECT   54   52                                                            
CONECT   55   56   25                                                       
CONECT   56   61   57   55                                                  
CONECT   57   58   56                                                       
CONECT   58   59   57   65                                                  
CONECT   59   58   60   64                                                  
CONECT   60   59   61   63                                                  
CONECT   61   60   56   62                                                  
CONECT   62   61                                                            
CONECT   63   60                                                            
CONECT   64   59                                                            
CONECT   65   58   66   67                                                  
CONECT   66   65                                                            
CONECT   67   65                                                            
MASTER        0    0    0    0    0    0    0    0   67    0  144    0
END
Download

3D PDB for HMDB0003325 (Bilirubin diglucuronide)

COMPND    HMDB0003325
HETATM    1  C1  UNL     1       3.960   8.734   4.236  1.00  0.00           C  
HETATM    2  C2  UNL     1       3.253   7.773   4.776  1.00  0.00           C  
HETATM    3  C3  UNL     1       2.957   6.517   4.109  1.00  0.00           C  
HETATM    4  C4  UNL     1       2.249   5.542   4.643  1.00  0.00           C  
HETATM    5  C5  UNL     1       1.631   5.555   6.020  1.00  0.00           C  
HETATM    6  C6  UNL     1       2.156   4.438   3.669  1.00  0.00           C  
HETATM    7  C7  UNL     1       1.491   3.351   3.914  1.00  0.00           C  
HETATM    8  C8  UNL     1       1.409   2.259   2.939  1.00  0.00           C  
HETATM    9  N1  UNL     1       0.266   1.694   2.525  1.00  0.00           N  
HETATM   10  C9  UNL     1       0.489   0.673   1.650  1.00  0.00           C  
HETATM   11  C10 UNL     1      -0.633  -0.110   1.012  1.00  0.00           C  
HETATM   12  C11 UNL     1      -0.954   0.463  -0.310  1.00  0.00           C  
HETATM   13  N2  UNL     1      -0.404   1.571  -0.831  1.00  0.00           N  
HETATM   14  C12 UNL     1      -0.940   1.799  -2.060  1.00  0.00           C  
HETATM   15  C13 UNL     1      -0.533   2.894  -2.959  1.00  0.00           C  
HETATM   16  C14 UNL     1      -1.404   3.760  -3.438  1.00  0.00           C  
HETATM   17  N3  UNL     1      -2.817   3.730  -3.130  1.00  0.00           N  
HETATM   18  C15 UNL     1      -3.375   4.795  -3.865  1.00  0.00           C  
HETATM   19  O1  UNL     1      -4.620   5.099  -3.857  1.00  0.00           O  
HETATM   20  C16 UNL     1      -2.359   5.487  -4.617  1.00  0.00           C  
HETATM   21  C17 UNL     1      -2.531   6.671  -5.522  1.00  0.00           C  
HETATM   22  C18 UNL     1      -1.181   4.861  -4.355  1.00  0.00           C  
HETATM   23  C19 UNL     1       0.063   5.305  -4.952  1.00  0.00           C  
HETATM   24  C20 UNL     1       1.264   4.859  -4.834  1.00  0.00           C  
HETATM   25  C21 UNL     1      -1.844   0.812  -2.313  1.00  0.00           C  
HETATM   26  C22 UNL     1      -2.682   0.592  -3.550  1.00  0.00           C  
HETATM   27  C23 UNL     1      -1.859  -0.041  -1.203  1.00  0.00           C  
HETATM   28  C24 UNL     1      -2.736  -1.235  -1.110  1.00  0.00           C  
HETATM   29  C25 UNL     1      -3.922  -0.967  -0.217  1.00  0.00           C  
HETATM   30  C26 UNL     1      -4.800  -2.163  -0.119  1.00  0.00           C  
HETATM   31  O2  UNL     1      -5.283  -2.691  -1.153  1.00  0.00           O  
HETATM   32  O3  UNL     1      -5.119  -2.740   1.102  1.00  0.00           O  
HETATM   33  C27 UNL     1      -5.939  -3.860   1.276  1.00  0.00           C  
HETATM   34  O4  UNL     1      -7.003  -3.646   2.116  1.00  0.00           O  
HETATM   35  C28 UNL     1      -7.944  -4.653   1.922  1.00  0.00           C  
HETATM   36  C29 UNL     1      -9.049  -4.569   2.907  1.00  0.00           C  
HETATM   37  O5  UNL     1      -9.095  -3.690   3.799  1.00  0.00           O  
HETATM   38  O6  UNL     1     -10.070  -5.495   2.843  1.00  0.00           O  
HETATM   39  C30 UNL     1      -7.316  -6.024   2.060  1.00  0.00           C  
HETATM   40  O7  UNL     1      -7.135  -6.593   0.794  1.00  0.00           O  
HETATM   41  C31 UNL     1      -5.955  -5.901   2.697  1.00  0.00           C  
HETATM   42  O8  UNL     1      -6.049  -5.296   3.957  1.00  0.00           O  
HETATM   43  C32 UNL     1      -5.101  -5.027   1.832  1.00  0.00           C  
HETATM   44  O9  UNL     1      -4.528  -5.684   0.762  1.00  0.00           O  
HETATM   45  C33 UNL     1       1.840   0.581   1.497  1.00  0.00           C  
HETATM   46  C34 UNL     1       2.591  -0.383   0.680  1.00  0.00           C  
HETATM   47  C35 UNL     1       2.645  -0.146  -0.779  1.00  0.00           C  
HETATM   48  C36 UNL     1       3.484  -1.176  -1.485  1.00  0.00           C  
HETATM   49  O10 UNL     1       3.584  -1.147  -2.739  1.00  0.00           O  
HETATM   50  O11 UNL     1       4.170  -2.180  -0.825  1.00  0.00           O  
HETATM   51  C37 UNL     1       4.941  -3.110  -1.596  1.00  0.00           C  
HETATM   52  O12 UNL     1       4.593  -4.424  -1.304  1.00  0.00           O  
HETATM   53  C38 UNL     1       5.143  -5.264  -2.254  1.00  0.00           C  
HETATM   54  C39 UNL     1       5.128  -6.661  -1.748  1.00  0.00           C  
HETATM   55  O13 UNL     1       5.579  -7.616  -2.448  1.00  0.00           O  
HETATM   56  O14 UNL     1       4.626  -6.995  -0.491  1.00  0.00           O  
HETATM   57  C40 UNL     1       6.554  -4.905  -2.619  1.00  0.00           C  
HETATM   58  O15 UNL     1       6.617  -4.249  -3.863  1.00  0.00           O  
HETATM   59  C41 UNL     1       7.262  -4.059  -1.609  1.00  0.00           C  
HETATM   60  O16 UNL     1       7.598  -4.807  -0.493  1.00  0.00           O  
HETATM   61  C42 UNL     1       6.379  -2.918  -1.150  1.00  0.00           C  
HETATM   62  O17 UNL     1       6.792  -1.699  -1.713  1.00  0.00           O  
HETATM   63  C43 UNL     1       2.417   1.582   2.312  1.00  0.00           C  
HETATM   64  C44 UNL     1       3.894   1.760   2.425  1.00  0.00           C  
HETATM   65  N4  UNL     1       2.854   4.801   2.497  1.00  0.00           N  
HETATM   66  C45 UNL     1       3.377   6.122   2.748  1.00  0.00           C  
HETATM   67  O18 UNL     1       4.061   6.795   1.943  1.00  0.00           O  
HETATM   68  H1  UNL     1       4.389   8.683   3.245  1.00  0.00           H  
HETATM   69  H2  UNL     1       4.167   9.670   4.765  1.00  0.00           H  
HETATM   70  H3  UNL     1       2.873   7.932   5.773  1.00  0.00           H  
HETATM   71  H4  UNL     1       0.650   5.016   5.911  1.00  0.00           H  
HETATM   72  H5  UNL     1       1.387   6.575   6.348  1.00  0.00           H  
HETATM   73  H6  UNL     1       2.219   4.964   6.730  1.00  0.00           H  
HETATM   74  H7  UNL     1       0.964   3.235   4.888  1.00  0.00           H  
HETATM   75  H8  UNL     1      -0.700   2.000   2.838  1.00  0.00           H  
HETATM   76  H9  UNL     1      -1.514  -0.027   1.656  1.00  0.00           H  
HETATM   77  H10 UNL     1      -0.297  -1.164   0.949  1.00  0.00           H  
HETATM   78  H11 UNL     1       0.322   2.152  -0.347  1.00  0.00           H  
HETATM   79  H12 UNL     1       0.490   2.958  -3.207  1.00  0.00           H  
HETATM   80  H13 UNL     1      -3.281   3.056  -2.480  1.00  0.00           H  
HETATM   81  H14 UNL     1      -1.967   6.387  -6.454  1.00  0.00           H  
HETATM   82  H15 UNL     1      -2.067   7.586  -5.129  1.00  0.00           H  
HETATM   83  H16 UNL     1      -3.584   6.760  -5.778  1.00  0.00           H  
HETATM   84  H17 UNL     1       0.002   6.197  -5.653  1.00  0.00           H  
HETATM   85  H18 UNL     1       1.677   4.064  -4.283  1.00  0.00           H  
HETATM   86  H19 UNL     1       2.102   5.383  -5.415  1.00  0.00           H  
HETATM   87  H20 UNL     1      -3.727   0.862  -3.386  1.00  0.00           H  
HETATM   88  H21 UNL     1      -2.194   1.126  -4.385  1.00  0.00           H  
HETATM   89  H22 UNL     1      -2.668  -0.485  -3.833  1.00  0.00           H  
HETATM   90  H23 UNL     1      -2.208  -2.114  -0.664  1.00  0.00           H  
HETATM   91  H24 UNL     1      -3.122  -1.500  -2.111  1.00  0.00           H  
HETATM   92  H25 UNL     1      -4.493  -0.068  -0.541  1.00  0.00           H  
HETATM   93  H26 UNL     1      -3.556  -0.761   0.802  1.00  0.00           H  
HETATM   94  H27 UNL     1      -6.321  -4.181   0.283  1.00  0.00           H  
HETATM   95  H28 UNL     1      -8.316  -4.530   0.885  1.00  0.00           H  
HETATM   96  H29 UNL     1     -10.978  -5.400   3.283  1.00  0.00           H  
HETATM   97  H30 UNL     1      -7.924  -6.684   2.707  1.00  0.00           H  
HETATM   98  H31 UNL     1      -7.892  -6.368   0.189  1.00  0.00           H  
HETATM   99  H32 UNL     1      -5.484  -6.909   2.756  1.00  0.00           H  
HETATM  100  H33 UNL     1      -5.172  -4.945   4.249  1.00  0.00           H  
HETATM  101  H34 UNL     1      -4.296  -4.560   2.422  1.00  0.00           H  
HETATM  102  H35 UNL     1      -4.366  -5.013   0.046  1.00  0.00           H  
HETATM  103  H36 UNL     1       2.073  -1.378   0.829  1.00  0.00           H  
HETATM  104  H37 UNL     1       3.651  -0.461   1.062  1.00  0.00           H  
HETATM  105  H38 UNL     1       1.669  -0.057  -1.286  1.00  0.00           H  
HETATM  106  H39 UNL     1       3.181   0.836  -0.946  1.00  0.00           H  
HETATM  107  H40 UNL     1       4.861  -2.870  -2.680  1.00  0.00           H  
HETATM  108  H41 UNL     1       4.447  -5.245  -3.133  1.00  0.00           H  
HETATM  109  H42 UNL     1       3.709  -7.457  -0.488  1.00  0.00           H  
HETATM  110  H43 UNL     1       7.172  -5.833  -2.751  1.00  0.00           H  
HETATM  111  H44 UNL     1       7.427  -3.651  -3.914  1.00  0.00           H  
HETATM  112  H45 UNL     1       8.149  -3.607  -2.100  1.00  0.00           H  
HETATM  113  H46 UNL     1       7.056  -4.565   0.287  1.00  0.00           H  
HETATM  114  H47 UNL     1       6.373  -2.803  -0.046  1.00  0.00           H  
HETATM  115  H48 UNL     1       7.190  -1.123  -1.023  1.00  0.00           H  
HETATM  116  H49 UNL     1       4.277   2.239   1.495  1.00  0.00           H  
HETATM  117  H50 UNL     1       4.157   2.324   3.347  1.00  0.00           H  
HETATM  118  H51 UNL     1       4.402   0.770   2.501  1.00  0.00           H  
HETATM  119  H52 UNL     1       2.954   4.240   1.632  1.00  0.00           H  
CONECT    1    2    2   68   69
CONECT    2    3   70
CONECT    3    4    4   66
CONECT    4    5    6
CONECT    5   71   72   73
CONECT    6    7    7   65
CONECT    7    8   74
CONECT    8    9   63   63
CONECT    9   10   75
CONECT   10   11   45   45
CONECT   11   12   76   77
CONECT   12   13   27   27
CONECT   13   14   78
CONECT   14   15   25   25
CONECT   15   16   16   79
CONECT   16   17   22
CONECT   17   18   80
CONECT   18   19   19   20
CONECT   20   21   22   22
CONECT   21   81   82   83
CONECT   22   23
CONECT   23   24   24   84
CONECT   24   85   86
CONECT   25   26   27
CONECT   26   87   88   89
CONECT   27   28
CONECT   28   29   90   91
CONECT   29   30   92   93
CONECT   30   31   31   32
CONECT   32   33
CONECT   33   34   43   94
CONECT   34   35
CONECT   35   36   39   95
CONECT   36   37   37   38
CONECT   38   96
CONECT   39   40   41   97
CONECT   40   98
CONECT   41   42   43   99
CONECT   42  100
CONECT   43   44  101
CONECT   44  102
CONECT   45   46   63
CONECT   46   47  103  104
CONECT   47   48  105  106
CONECT   48   49   49   50
CONECT   50   51
CONECT   51   52   61  107
CONECT   52   53
CONECT   53   54   57  108
CONECT   54   55   55   56
CONECT   56  109
CONECT   57   58   59  110
CONECT   58  111
CONECT   59   60   61  112
CONECT   60  113
CONECT   61   62  114
CONECT   62  115
CONECT   63   64
CONECT   64  116  117  118
CONECT   65   66  119
CONECT   66   67   67
END
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SMILES for HMDB0003325 (Bilirubin diglucuronide)

CC1=C(C=C)\C(NC1=O)=C\C1=C(C)C(CCC(=O)O[C@@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)C(O)=O)=C(CC2=C(CCC(=O)O[C@@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)C(O)=O)C(C)=C(N2)\C=C2/NC(=O)C(C=C)=C2C)N1
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INCHI for HMDB0003325 (Bilirubin diglucuronide)

InChI=1S/C45H52N4O18/c1-7-20-19(6)40(58)49-27(20)14-25-18(5)23(10-12-31(51)65-45-37(57)33(53)35(55)39(67-45)43(62)63)29(47-25)15-28-22(17(4)24(46-28)13-26-16(3)21(8-2)41(59)48-26)9-11-30(50)64-44-36(56)32(52)34(54)38(66-44)42(60)61/h7-8,13-14,32-39,44-47,52-57H,1-2,9-12,15H2,3-6H3,(H,48,59)(H,49,58)(H,60,61)(H,62,63)/b26-13-,27-14-/t32-,33-,34-,35-,36+,37+,38-,39-,44+,45+/m0/s1
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
Bilirubin-bisglucuronosideKegg
Bilirubin ixalpha diglucuronideHMDB
Bilirubin ixα diglucuronideHMDB
Bilirubin glucuronideHMDB
Bilirubin diglucuronideMeSH
Chemical FormulaC45H52N4O18
Average Molecular Weight936.921
Monoisotopic Molecular Weight936.32766085
IUPAC Name(2S,3S,4S,5R,6S)-6-{[3-(2-{[3-(3-{[(2S,3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy}-3-oxopropyl)-5-{[(2E)-3-ethenyl-5-hydroxy-4-methyl-2H-pyrrol-2-ylidene]methyl}-4-methyl-1H-pyrrol-2-yl]methyl}-5-{[(2E)-4-ethenyl-5-hydroxy-3-methyl-2H-pyrrol-2-ylidene]methyl}-4-methyl-1H-pyrrol-3-yl)propanoyl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid
Traditional Name(2S,3S,4S,5R,6S)-6-{[3-(2-{[3-(3-{[(2S,3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy}-3-oxopropyl)-5-{[(2E)-3-ethenyl-5-hydroxy-4-methylpyrrol-2-ylidene]methyl}-4-methyl-1H-pyrrol-2-yl]methyl}-5-{[(2E)-4-ethenyl-5-hydroxy-3-methylpyrrol-2-ylidene]methyl}-4-methyl-1H-pyrrol-3-yl)propanoyl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid
CAS Registry Number17459-92-6
SMILES
CC1=C(C=C)\C(NC1=O)=C\C1=C(C)C(CCC(=O)O[C@@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)C(O)=O)=C(CC2=C(CCC(=O)O[C@@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)C(O)=O)C(C)=C(N2)\C=C2/NC(=O)C(C=C)=C2C)N1
InChI Identifier
InChI=1S/C45H52N4O18/c1-7-20-19(6)40(58)49-27(20)14-25-18(5)23(10-12-31(51)65-45-37(57)33(53)35(55)39(67-45)43(62)63)29(47-25)15-28-22(17(4)24(46-28)13-26-16(3)21(8-2)41(59)48-26)9-11-30(50)64-44-36(56)32(52)34(54)38(66-44)42(60)61/h7-8,13-14,32-39,44-47,52-57H,1-2,9-12,15H2,3-6H3,(H,48,59)(H,49,58)(H,60,61)(H,62,63)/b26-13-,27-14-/t32-,33-,34-,35-,36+,37+,38-,39-,44+,45+/m0/s1
InChI KeySCJLWMXOOYZBTH-BTVQFETGSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as bilirubins. These are organic compounds containing a dicarboxylic acyclic tetrapyrrole derivative.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassTetrapyrroles and derivatives
Sub ClassBilirubins
Direct ParentBilirubins
Alternative Parents
Substituents
  • Bilirubin skeleton
  • O-glucuronide
  • 1-o-glucuronide
  • Tetracarboxylic acid or derivatives
  • Glucuronic acid or derivatives
  • Beta-hydroxy acid
  • Fatty acid ester
  • Monosaccharide
  • Oxane
  • Pyran
  • Substituted pyrrole
  • Fatty acyl
  • Hydroxy acid
  • Pyrroline
  • Pyrrole
  • Heteroaromatic compound
  • Secondary alcohol
  • Secondary carboxylic acid amide
  • Carboxylic acid ester
  • Lactam
  • Carboxamide group
  • Acetal
  • Carboxylic acid derivative
  • Carboxylic acid
  • Oxacycle
  • Azacycle
  • Polyol
  • Organic oxide
  • Alcohol
  • Organopnictogen compound
  • Hydrocarbon derivative
  • Organic nitrogen compound
  • Organic oxygen compound
  • Carbonyl group
  • Organooxygen compound
  • Organonitrogen compound
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic compounds
External DescriptorsNot Available
Ontology
Not AvailableNot Available
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.13 g/LALOGPS
logP1.32ALOGPS
logP-1.7ChemAxon
logS-3.9ALOGPS
pKa (Strongest Acidic)2.9ChemAxon
pKa (Strongest Basic)4.4ChemAxon
Physiological Charge-2ChemAxon
Hydrogen Acceptor Count18ChemAxon
Hydrogen Donor Count12ChemAxon
Polar Surface Area363.8 ŲChemAxon
Rotatable Bond Count18ChemAxon
Refractivity234.54 m³·mol⁻¹ChemAxon
Polarizability97.04 ųChemAxon
Number of Rings6ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M+H]+288.46430932474
DeepCCS[M-H]-286.7430932474
DeepCCS[M-2H]-321.48530932474
DeepCCS[M+Na]+294.97630932474
AllCCS[M+H]+288.732859911
AllCCS[M+H-H2O]+288.732859911
AllCCS[M+NH4]+288.732859911
AllCCS[M+Na]+288.732859911
AllCCS[M-H]-286.232859911
AllCCS[M+Na-2H]-292.432859911
AllCCS[M+HCOO]-299.232859911

Predicted Kovats Retention Indices

Not Available
Spectra

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Bilirubin diglucuronide 10V, Positive-QTOFsplash10-00kf-0200030903-3f731d3255f730a589522019-02-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Bilirubin diglucuronide 20V, Positive-QTOFsplash10-016u-0300070902-a0595a946705461ddb242019-02-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Bilirubin diglucuronide 40V, Positive-QTOFsplash10-0059-2200094431-2cedb95f9845511ac1432019-02-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Bilirubin diglucuronide 10V, Negative-QTOFsplash10-052f-0200025912-c488140c352914da35322019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Bilirubin diglucuronide 20V, Negative-QTOFsplash10-00kf-2800020923-c9e3902c3b856732b5952019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Bilirubin diglucuronide 40V, Negative-QTOFsplash10-01r7-6900003740-e2aa55faca0003c1270f2019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Bilirubin diglucuronide 10V, Positive-QTOFsplash10-014l-0010500539-05ec0afe18cb6d6a49832021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Bilirubin diglucuronide 20V, Positive-QTOFsplash10-014i-0230530967-386f3f3c90b3b8a6bb6c2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Bilirubin diglucuronide 40V, Positive-QTOFsplash10-0udr-3490340563-80e35a547643c4a2b3912021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Bilirubin diglucuronide 10V, Negative-QTOFsplash10-0540-1720170916-65c2b0b7a27f92bc8cb72021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Bilirubin diglucuronide 20V, Negative-QTOFsplash10-0670-5350061975-523df2bd3cff46ef40a42021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Bilirubin diglucuronide 40V, Negative-QTOFsplash10-052r-5090120520-83d0638c5c3df842db5d2021-09-24Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Biological Properties
Cellular Locations
  • Cytoplasm (predicted from logP)
Biospecimen Locations
  • Blood
  • Urine
Tissue Locations
  • Kidney
  • Liver
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodExpected but not QuantifiedNot QuantifiedNot AvailableNot AvailableNormal
      Not Available
 details
UrineExpected but not QuantifiedNot QuantifiedNot AvailableNot AvailableNormal
      Not Available
 details
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID4444368
KEGG Compound IDC05787
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkBilirubin diglucuronide
METLIN IDNot Available
PubChem Compound5280817
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDBILDGLCUR
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Download (PDF)
General References
  1. Luo J, Lim CK: Isolation and characterization of new porphyrin metabolites in human porphyria cutanea tarda and in rats treated with hexachlorobenzene by HPTLC, HPLC and liquid secondary ion mass spectrometry. Biomed Chromatogr. 1995 May-Jun;9(3):113-22. [PubMed:7655298 ]
  2. Mshelia DS, Buba AA: Point of care testing: a delight or a dilemma in the developing world?: an overview. Niger Postgrad Med J. 2005 Jun;12(2):136-9. [PubMed:15997265 ]
  3. Fevery J, Blanckaert N, Leroy P, Michiels R, Heirwegh KP: Analysis of bilirubins in biological fluids by extraction and thin-layer chromatography of the intact tetrapyrroles: application to bile of patients with Gilbert's syndrome, hemolysis, or cholelithiasis. Hepatology. 1983 Mar-Apr;3(2):177-83. [PubMed:6832709 ]
  4. Chowdhury JR, Chowdhury NR, Wu G, Shouval R, Arias IM: Bilirubin mono- and diglucuronide formation by human liver in vitro: assay by high-pressure liquid chromatography. Hepatology. 1981 Nov-Dec;1(6):622-7. [PubMed:6796486 ]
  5. Goresky CA, Gordon ER, Hinchey EJ, Fried GM: Bilirubin conjugate changes in the bile of gallbladders containing gallstones. Hepatology. 1995 Feb;21(2):373-82. [PubMed:7843708 ]

Only showing the first 10 proteins. There are 22 proteins in total.

Show all enzymes and transporters

Enzymes

Enzyme Details
1. UDP-glucuronosyltransferase 2B28
General function:
Involved in transferase activity, transferring hexosyl groups
Specific function:
UDPGTs are of major importance in the conjugation and subsequent elimination of potentially toxic xenobiotics and endogenous compounds. This isozyme has glucuronidating capacity with steroid substrates such as 5-beta-androstane 3-alpha,17-beta-diol, estradiol, ADT, eugenol and bile acids. Only isoform 1 seems to be active.
Gene Name:
UGT2B28
Uniprot ID:
Q9BY64
Molecular weight:
38742.9
Reactions
Uridine diphosphate glucuronic acid + Bilirubin → Uridine 5'-diphosphate + Bilirubin diglucuronidedetails
Enzyme Details
2. UDP-glucuronosyltransferase 2B4
General function:
Involved in transferase activity, transferring hexosyl groups
Specific function:
UDPGTs are of major importance in the conjugation and subsequent elimination of potentially toxic xenobiotics and endogenous compounds. This isozyme is active on polyhydroxylated estrogens (such as estriol, 4-hydroxyestrone and 2-hydroxyestriol) and xenobiotics (such as 4-methylumbelliferone, 1-naphthol, 4-nitrophenol, 2-aminophenol, 4-hydroxybiphenyl and menthol). It is capable of 6 alpha-hydroxyglucuronidation of hyodeoxycholic acid.
Gene Name:
UGT2B4
Uniprot ID:
P06133
Molecular weight:
60512.035
Reactions
Uridine diphosphate glucuronic acid + Bilirubin → Uridine 5'-diphosphate + Bilirubin diglucuronidedetails
Enzyme Details
3. UDP-glucuronosyltransferase 1-4
General function:
Involved in transferase activity, transferring hexosyl groups
Specific function:
UDPGT is of major importance in the conjugation and subsequent elimination of potentially toxic xenobiotics and endogenous compounds. This isoform glucuronidates bilirubin IX-alpha to form both the IX-alpha-C8 and IX-alpha-C12 monoconjugates and diconjugate.
Gene Name:
UGT1A4
Uniprot ID:
P22310
Molecular weight:
60024.535
Reactions
Uridine diphosphate glucuronic acid + Bilirubin → Uridine 5'-diphosphate + Bilirubin diglucuronidedetails
References
  1. Meunier CJ, Verbeeck RK: Glucuronidation of R- and S-ketoprofen, acetaminophen, and diflunisal by liver microsomes of adjuvant-induced arthritic rats. Drug Metab Dispos. 1999 Jan;27(1):26-31. [PubMed:9884306 ]
Enzyme Details
4. UDP-glucuronosyltransferase 2B10
General function:
Involved in transferase activity, transferring hexosyl groups
Specific function:
UDPGT is of major importance in the conjugation and subsequent elimination of potentially toxic xenobiotics and endogenous compounds.
Gene Name:
UGT2B10
Uniprot ID:
P36537
Molecular weight:
60773.485
Reactions
Uridine diphosphate glucuronic acid + Bilirubin → Uridine 5'-diphosphate + Bilirubin diglucuronidedetails
Enzyme Details
5. UDP-glucuronosyltransferase 2B7
General function:
Involved in transferase activity, transferring hexosyl groups
Specific function:
UDPGT is of major importance in the conjugation and subsequent elimination of potentially toxic xenobiotics and endogenous compounds. Its unique specificity for 3,4-catechol estrogens and estriol suggests it may play an important role in regulating the level and activity of these potent and active estrogen metabolites. Is also active with androsterone, hyodeoxycholic acid and tetrachlorocatechol (in vitro).
Gene Name:
UGT2B7
Uniprot ID:
P16662
Molecular weight:
60720.15
Reactions
Uridine diphosphate glucuronic acid + Bilirubin → Uridine 5'-diphosphate + Bilirubin diglucuronidedetails
Enzyme Details
6. UDP-glucuronosyltransferase 2B15
General function:
Involved in transferase activity, transferring hexosyl groups
Specific function:
UDPGTs are of major importance in the conjugation and subsequent elimination of potentially toxic xenobiotics and endogenous compounds. This isozyme displays activity toward several classes of xenobiotic substrates, including simple phenolic compounds, 7-hydroxylated coumarins, flavonoids, anthraquinones, and certain drugs and their hydroxylated metabolites. It also catalyzes the glucuronidation of endogenous estrogens and androgens.
Gene Name:
UGT2B15
Uniprot ID:
P54855
Molecular weight:
61035.815
Reactions
Uridine diphosphate glucuronic acid + Bilirubin → Uridine 5'-diphosphate + Bilirubin diglucuronidedetails
Enzyme Details
7. UDP-glucuronosyltransferase 2A1
General function:
Involved in transferase activity, transferring hexosyl groups
Specific function:
UDP-glucuronosyltransferases catalyze phase II biotransformation reactions in which lipophilic substrates are conjugated with glucuronic acid to increase water solubility and enhance excretion. They are of major importance in the conjugation and subsequent elimination of potentially toxic xenobiotics and endogenous compounds. Active on odorants and seems to be involved in olfaction; it could help clear lipophilic odorant molecules from the sensory epithelium.
Gene Name:
UGT2A1
Uniprot ID:
Q9Y4X1
Molecular weight:
60771.605
Reactions
Uridine diphosphate glucuronic acid + Bilirubin → Uridine 5'-diphosphate + Bilirubin diglucuronidedetails
Enzyme Details
8. UDP-glucuronosyltransferase 1-1
General function:
Involved in transferase activity, transferring hexosyl groups
Specific function:
UDPGT is of major importance in the conjugation and subsequent elimination of potentially toxic xenobiotics and endogenous compounds. This isoform glucuronidates bilirubin IX-alpha to form both the IX-alpha-C8 and IX-alpha-C12 monoconjugates and diconjugate. Is also able to catalyze the glucuronidation of 17beta-estradiol, 17alpha-ethinylestradiol, 1-hydroxypyrene, 4-methylumbelliferone, 1-naphthol, paranitrophenol, scopoletin, and umbelliferone.
Gene Name:
UGT1A1
Uniprot ID:
P22309
Molecular weight:
59590.91
Reactions
Uridine diphosphate glucuronic acid + Bilirubin → Uridine 5'-diphosphate + Bilirubin diglucuronidedetails
References
  1. Meunier CJ, Verbeeck RK: Glucuronidation of R- and S-ketoprofen, acetaminophen, and diflunisal by liver microsomes of adjuvant-induced arthritic rats. Drug Metab Dispos. 1999 Jan;27(1):26-31. [PubMed:9884306 ]
Enzyme Details
9. UDP-glucuronosyltransferase 1-9
General function:
Involved in transferase activity, transferring hexosyl groups
Specific function:
UDPGT is of major importance in the conjugation and subsequent elimination of potentially toxic xenobiotics and endogenous compounds. This isoform has specificity for phenols.
Gene Name:
UGT1A9
Uniprot ID:
O60656
Molecular weight:
59940.495
Reactions
Uridine diphosphate glucuronic acid + Bilirubin → Uridine 5'-diphosphate + Bilirubin diglucuronidedetails
Enzyme Details
10. UDP-glucuronosyltransferase 1-8
General function:
Involved in transferase activity, transferring hexosyl groups
Specific function:
UDPGT is of major importance in the conjugation and subsequent elimination of potentially toxic xenobiotics and endogenous compounds.
Gene Name:
UGT1A8
Uniprot ID:
Q9HAW9
Molecular weight:
59741.035
Reactions
Uridine diphosphate glucuronic acid + Bilirubin → Uridine 5'-diphosphate + Bilirubin diglucuronidedetails

Only showing the first 10 proteins. There are 22 proteins in total.

Show all enzymes and transporters