Hmdb loader

Showing metabocard for Urobilinogen (HMDB0004158)

Jump To Section:
IdentificationTaxonomyOntologyPhysical propertiesSpectraBiological propertiesConcentrationsLinksReferencesenzymes (1) Show 1 proteinXML
enzymes (1) Show 1 protein
Record Information
Version5.0
StatusDetected and Quantified
Creation Date2006-08-13 13:17:12 UTC
Update Date2022-03-07 02:49:20 UTC
HMDB IDHMDB0004158
Secondary Accession Numbers
  • HMDB04158
Metabolite Identification
Common NameUrobilinogen
DescriptionUrobilinogen is a tetrapyrrole chemical compound that is that is the parent compound of both stercobilin (the pigment that is responsible for the brown color of feces) and urobilin (the pigment that is responsible for the yellow color 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 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. The bilirubin is further degraded (reduced) by microbes present in the large intestine to form a colorless 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 color in urine. Urobilinogen (also known as D-urobilinogen) is closely related to two other compounds: mesobilirubinogen (also known as I-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 content can be determined by a reaction with Ehrlich's reagent, which contains para-dimethylaminobenzaldehyde. Ehrlich's reagent reacts with urobilinogen to give a pink-red color. Low urine urobilinogen may result from complete obstructive jaundice or treatment with broad-spectrum antibiotics, which destroy the intestinal bacterial flora. Low urine urobilinogen levels may also result from congenital enzymatic jaundice (hyperbilirubinemia syndromes) or from treatment with drugs that acidify urine, such as ammonium chloride or ascorbic acid. Elevated urine levels of urinobilinogen may indicate hemolytic anaemia, a large hematoma, restricted liver function, hepatic infection, poisoning or liver cirrhosis.
Structure
Data?1582752301
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0004158 (Urobilinogen)


  Mrv1652302131918172D          

 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  2  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
Download

3D MOL for HMDB0004158 (Urobilinogen)

HMDB0004158
     RDKit          3D
Urobilinogen
 85 88  0  0  0  0  0  0  0  0999 V2000
   -7.4124    3.8657   -1.8508 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1435    3.6391   -1.9867 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2950    2.8801   -1.0545 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0138    2.6581   -1.2108 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1416    3.1328   -2.3567 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5107    1.8154   -0.1261 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1374    0.4526   -0.7205 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6083   -0.4787    0.3094 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2774   -0.6871    0.5644 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1125   -1.5492    1.5787 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1836   -1.9225    2.1315 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3772   -1.6128    1.2989 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1482   -0.4842    1.4721 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1742   -0.4891    0.6175 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2562    0.5541    0.4848 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0502    1.3953   -0.7602 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7816    2.0726   -0.7295 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0128    3.4553   -0.9274 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1163    4.3682   -0.9678 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4472    3.6179   -1.0700 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0949    4.9485   -1.2948 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0521    2.4329   -0.9725 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5404    2.3127   -1.0996 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2021    1.7869    0.1356 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1320   -1.6168   -0.1617 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0765   -2.0234   -1.2306 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9843   -2.3140    0.2859 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5848   -3.5580   -0.3610 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7905   -3.5149   -1.6028 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4932   -2.8527   -1.6376 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5370   -3.3033   -1.1216 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6095   -1.6144   -2.2951 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3515   -1.9553    2.0434 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7862   -2.8541    3.1065 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8909   -4.3084    2.8544 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6477   -4.9593    2.4902 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3860   -5.1472    1.2869 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7462   -5.3753    3.4718 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2663   -1.2606    1.2190 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7478   -1.4195    1.3361 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5773    1.7298    0.8161 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7241    2.3121    0.2149 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9081    2.3410    0.6806 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9621    3.4939   -0.9991 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9832    4.4330   -2.5678 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6670    4.0577   -2.8821 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5432    4.0630   -2.7916 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1610    3.3867   -1.8955 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0702    2.3708   -3.1522 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5906    2.2715    0.3280 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4592    0.5647   -1.5776 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1143    0.0303   -1.1050 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5259   -0.2030    0.0143 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2655   -3.0090    2.4393 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3705   -1.4004    3.1336 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9292    0.2589    2.1887 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2467    0.0493    0.4216 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2666    1.2035    1.3755 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9802    0.6977   -1.6581 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8121    1.6418   -0.5899 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9415    4.8821   -2.0138 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3611    5.3689   -0.3247 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3420    5.6426   -1.7653 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9926    3.2896   -1.3342 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7606    1.6719   -2.0014 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1226    2.3897    0.4011 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5279    1.9559    0.9959 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4886    0.7201    0.0913 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1538   -3.1533   -1.2760 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1056   -1.6815   -1.0055 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8007   -1.6239   -2.2155 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9714   -4.1347    0.3956 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5170   -4.1791   -0.4713 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6529   -4.6211   -1.8975 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3861   -3.1317   -2.4830 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2192   -1.0228   -2.4037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8306   -2.5302    3.4549 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1887   -2.7075    4.0544 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3524   -4.7762    3.7873 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7080   -4.5041    2.0840 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8795   -5.1101    4.4319 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0080   -2.5146    1.4621 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2582   -1.0433    0.4544 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0542   -0.9096    2.2705 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5380    1.3422    1.7657 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  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
  2 46  1  0
  5 47  1  0
  5 48  1  0
  5 49  1  0
  6 50  1  0
  7 51  1  0
  7 52  1  0
  9 53  1  0
 11 54  1  0
 11 55  1  0
 13 56  1  0
 15 57  1  0
 15 58  1  0
 16 59  1  0
 17 60  1  0
 21 61  1  0
 21 62  1  0
 21 63  1  0
 23 64  1  0
 23 65  1  0
 24 66  1  0
 24 67  1  0
 24 68  1  0
 26 69  1  0
 26 70  1  0
 26 71  1  0
 28 72  1  0
 28 73  1  0
 29 74  1  0
 29 75  1  0
 32 76  1  0
 34 77  1  0
 34 78  1  0
 35 79  1  0
 35 80  1  0
 38 81  1  0
 40 82  1  0
 40 83  1  0
 40 84  1  0
 41 85  1  0
M  END
Download

3D SDF for HMDB0004158 (Urobilinogen)


  Mrv1652302131918172D          

 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  2  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>
HMDB0004158

> <DATABASE_NAME>
hmdb

> <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(C=C)=C3C)N2)N1

> <INCHI_IDENTIFIER>
InChI=1S/C33H42N4O6/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/h8,26-27,34-35H,2,7,9-15H2,1,3-6H3,(H,36,43)(H,37,42)(H,38,39)(H,40,41)

> <INCHI_KEY>
KSQFFJKKJAEKTB-UHFFFAOYSA-N

> <FORMULA>
C33H42N4O6

> <MOLECULAR_WEIGHT>
590.7098

> <EXACT_MASS>
590.310435096

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
85

> <JCHEM_AVERAGE_POLARIZABILITY>
65.81648608643158

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-(2-{[3-(2-carboxyethyl)-5-[(4-ethenyl-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>
2.77

> <JCHEM_LOGP>
3.4648047133333346

> <ALOGPS_LOGS>
-4.46

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
4.663163630753027

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.060395027769441

> <JCHEM_PKA_STRONGEST_BASIC>
-0.03763699548826749

> <JCHEM_POLAR_SURFACE_AREA>
164.37999999999997

> <JCHEM_REFRACTIVITY>
166.0859

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.05e-02 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0004158 (Urobilinogen)

HMDB0004158
     RDKit          3D
Urobilinogen
 85 88  0  0  0  0  0  0  0  0999 V2000
   -7.4124    3.8657   -1.8508 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1435    3.6391   -1.9867 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2950    2.8801   -1.0545 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0138    2.6581   -1.2108 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1416    3.1328   -2.3567 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5107    1.8154   -0.1261 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1374    0.4526   -0.7205 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6083   -0.4787    0.3094 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2774   -0.6871    0.5644 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1125   -1.5492    1.5787 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1836   -1.9225    2.1315 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3772   -1.6128    1.2989 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1482   -0.4842    1.4721 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1742   -0.4891    0.6175 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2562    0.5541    0.4848 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0502    1.3953   -0.7602 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7816    2.0726   -0.7295 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0128    3.4553   -0.9274 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1163    4.3682   -0.9678 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4472    3.6179   -1.0700 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0949    4.9485   -1.2948 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0521    2.4329   -0.9725 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5404    2.3127   -1.0996 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2021    1.7869    0.1356 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1320   -1.6168   -0.1617 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0765   -2.0234   -1.2306 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9843   -2.3140    0.2859 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5848   -3.5580   -0.3610 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7905   -3.5149   -1.6028 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4932   -2.8527   -1.6376 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5370   -3.3033   -1.1216 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6095   -1.6144   -2.2951 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3515   -1.9553    2.0434 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7862   -2.8541    3.1065 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8909   -4.3084    2.8544 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6477   -4.9593    2.4902 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3860   -5.1472    1.2869 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7462   -5.3753    3.4718 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2663   -1.2606    1.2190 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7478   -1.4195    1.3361 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5773    1.7298    0.8161 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7241    2.3121    0.2149 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9081    2.3410    0.6806 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9621    3.4939   -0.9991 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9832    4.4330   -2.5678 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6670    4.0577   -2.8821 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5432    4.0630   -2.7916 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1610    3.3867   -1.8955 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0702    2.3708   -3.1522 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5906    2.2715    0.3280 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4592    0.5647   -1.5776 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1143    0.0303   -1.1050 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5259   -0.2030    0.0143 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2655   -3.0090    2.4393 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3705   -1.4004    3.1336 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9292    0.2589    2.1887 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2467    0.0493    0.4216 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2666    1.2035    1.3755 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9802    0.6977   -1.6581 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8121    1.6418   -0.5899 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9415    4.8821   -2.0138 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3611    5.3689   -0.3247 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3420    5.6426   -1.7653 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9926    3.2896   -1.3342 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7606    1.6719   -2.0014 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1226    2.3897    0.4011 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5279    1.9559    0.9959 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4886    0.7201    0.0913 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1538   -3.1533   -1.2760 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1056   -1.6815   -1.0055 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8007   -1.6239   -2.2155 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9714   -4.1347    0.3956 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5170   -4.1791   -0.4713 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6529   -4.6211   -1.8975 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3861   -3.1317   -2.4830 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2192   -1.0228   -2.4037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8306   -2.5302    3.4549 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1887   -2.7075    4.0544 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3524   -4.7762    3.7873 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7080   -4.5041    2.0840 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8795   -5.1101    4.4319 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0080   -2.5146    1.4621 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2582   -1.0433    0.4544 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0542   -0.9096    2.2705 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5380    1.3422    1.7657 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  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
  2 46  1  0
  5 47  1  0
  5 48  1  0
  5 49  1  0
  6 50  1  0
  7 51  1  0
  7 52  1  0
  9 53  1  0
 11 54  1  0
 11 55  1  0
 13 56  1  0
 15 57  1  0
 15 58  1  0
 16 59  1  0
 17 60  1  0
 21 61  1  0
 21 62  1  0
 21 63  1  0
 23 64  1  0
 23 65  1  0
 24 66  1  0
 24 67  1  0
 24 68  1  0
 26 69  1  0
 26 70  1  0
 26 71  1  0
 28 72  1  0
 28 73  1  0
 29 74  1  0
 29 75  1  0
 32 76  1  0
 34 77  1  0
 34 78  1  0
 35 79  1  0
 35 80  1  0
 38 81  1  0
 40 82  1  0
 40 83  1  0
 40 84  1  0
 41 85  1  0
M  END
Download

PDB for HMDB0004158 (Urobilinogen)

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
Download

3D PDB for HMDB0004158 (Urobilinogen)

COMPND    HMDB0004158
HETATM    1  C1  UNL     1      -7.412   3.866  -1.851  1.00  0.00           C  
HETATM    2  C2  UNL     1      -6.144   3.639  -1.987  1.00  0.00           C  
HETATM    3  C3  UNL     1      -5.295   2.880  -1.054  1.00  0.00           C  
HETATM    4  C4  UNL     1      -4.014   2.658  -1.211  1.00  0.00           C  
HETATM    5  C5  UNL     1      -3.142   3.133  -2.357  1.00  0.00           C  
HETATM    6  C6  UNL     1      -3.511   1.815  -0.126  1.00  0.00           C  
HETATM    7  C7  UNL     1      -3.137   0.453  -0.721  1.00  0.00           C  
HETATM    8  C8  UNL     1      -2.608  -0.479   0.309  1.00  0.00           C  
HETATM    9  N1  UNL     1      -1.277  -0.687   0.564  1.00  0.00           N  
HETATM   10  C9  UNL     1      -1.112  -1.549   1.579  1.00  0.00           C  
HETATM   11  C10 UNL     1       0.184  -1.923   2.132  1.00  0.00           C  
HETATM   12  C11 UNL     1       1.377  -1.613   1.299  1.00  0.00           C  
HETATM   13  N2  UNL     1       2.148  -0.484   1.472  1.00  0.00           N  
HETATM   14  C12 UNL     1       3.174  -0.489   0.617  1.00  0.00           C  
HETATM   15  C13 UNL     1       4.256   0.554   0.485  1.00  0.00           C  
HETATM   16  C14 UNL     1       4.050   1.395  -0.760  1.00  0.00           C  
HETATM   17  N3  UNL     1       2.782   2.073  -0.730  1.00  0.00           N  
HETATM   18  C15 UNL     1       3.013   3.455  -0.927  1.00  0.00           C  
HETATM   19  O1  UNL     1       2.116   4.368  -0.968  1.00  0.00           O  
HETATM   20  C16 UNL     1       4.447   3.618  -1.070  1.00  0.00           C  
HETATM   21  C17 UNL     1       5.095   4.948  -1.295  1.00  0.00           C  
HETATM   22  C18 UNL     1       5.052   2.433  -0.973  1.00  0.00           C  
HETATM   23  C19 UNL     1       6.540   2.313  -1.100  1.00  0.00           C  
HETATM   24  C20 UNL     1       7.202   1.787   0.136  1.00  0.00           C  
HETATM   25  C21 UNL     1       3.132  -1.617  -0.162  1.00  0.00           C  
HETATM   26  C22 UNL     1       4.076  -2.023  -1.231  1.00  0.00           C  
HETATM   27  C23 UNL     1       1.984  -2.314   0.286  1.00  0.00           C  
HETATM   28  C24 UNL     1       1.585  -3.558  -0.361  1.00  0.00           C  
HETATM   29  C25 UNL     1       0.790  -3.515  -1.603  1.00  0.00           C  
HETATM   30  C26 UNL     1      -0.493  -2.853  -1.638  1.00  0.00           C  
HETATM   31  O2  UNL     1      -1.537  -3.303  -1.122  1.00  0.00           O  
HETATM   32  O3  UNL     1      -0.610  -1.614  -2.295  1.00  0.00           O  
HETATM   33  C27 UNL     1      -2.351  -1.955   2.043  1.00  0.00           C  
HETATM   34  C28 UNL     1      -2.786  -2.854   3.107  1.00  0.00           C  
HETATM   35  C29 UNL     1      -2.891  -4.308   2.854  1.00  0.00           C  
HETATM   36  C30 UNL     1      -1.648  -4.959   2.490  1.00  0.00           C  
HETATM   37  O4  UNL     1      -1.386  -5.147   1.287  1.00  0.00           O  
HETATM   38  O5  UNL     1      -0.746  -5.375   3.472  1.00  0.00           O  
HETATM   39  C31 UNL     1      -3.266  -1.261   1.219  1.00  0.00           C  
HETATM   40  C32 UNL     1      -4.748  -1.419   1.336  1.00  0.00           C  
HETATM   41  N4  UNL     1      -4.577   1.730   0.816  1.00  0.00           N  
HETATM   42  C33 UNL     1      -5.724   2.312   0.215  1.00  0.00           C  
HETATM   43  O6  UNL     1      -6.908   2.341   0.681  1.00  0.00           O  
HETATM   44  H1  UNL     1      -7.962   3.494  -0.999  1.00  0.00           H  
HETATM   45  H2  UNL     1      -7.983   4.433  -2.568  1.00  0.00           H  
HETATM   46  H3  UNL     1      -5.667   4.058  -2.882  1.00  0.00           H  
HETATM   47  H4  UNL     1      -3.543   4.063  -2.792  1.00  0.00           H  
HETATM   48  H5  UNL     1      -2.161   3.387  -1.895  1.00  0.00           H  
HETATM   49  H6  UNL     1      -3.070   2.371  -3.152  1.00  0.00           H  
HETATM   50  H7  UNL     1      -2.591   2.271   0.328  1.00  0.00           H  
HETATM   51  H8  UNL     1      -2.459   0.565  -1.578  1.00  0.00           H  
HETATM   52  H9  UNL     1      -4.114   0.030  -1.105  1.00  0.00           H  
HETATM   53  H10 UNL     1      -0.526  -0.203   0.014  1.00  0.00           H  
HETATM   54  H11 UNL     1       0.266  -3.009   2.439  1.00  0.00           H  
HETATM   55  H12 UNL     1       0.370  -1.400   3.134  1.00  0.00           H  
HETATM   56  H13 UNL     1       1.929   0.259   2.189  1.00  0.00           H  
HETATM   57  H14 UNL     1       5.247   0.049   0.422  1.00  0.00           H  
HETATM   58  H15 UNL     1       4.267   1.204   1.376  1.00  0.00           H  
HETATM   59  H16 UNL     1       3.980   0.698  -1.658  1.00  0.00           H  
HETATM   60  H17 UNL     1       1.812   1.642  -0.590  1.00  0.00           H  
HETATM   61  H18 UNL     1       5.941   4.882  -2.014  1.00  0.00           H  
HETATM   62  H19 UNL     1       5.361   5.369  -0.325  1.00  0.00           H  
HETATM   63  H20 UNL     1       4.342   5.643  -1.765  1.00  0.00           H  
HETATM   64  H21 UNL     1       6.993   3.290  -1.334  1.00  0.00           H  
HETATM   65  H22 UNL     1       6.761   1.672  -2.001  1.00  0.00           H  
HETATM   66  H23 UNL     1       8.123   2.390   0.401  1.00  0.00           H  
HETATM   67  H24 UNL     1       6.528   1.956   0.996  1.00  0.00           H  
HETATM   68  H25 UNL     1       7.489   0.720   0.091  1.00  0.00           H  
HETATM   69  H26 UNL     1       4.154  -3.153  -1.276  1.00  0.00           H  
HETATM   70  H27 UNL     1       5.106  -1.681  -1.005  1.00  0.00           H  
HETATM   71  H28 UNL     1       3.801  -1.624  -2.215  1.00  0.00           H  
HETATM   72  H29 UNL     1       0.971  -4.135   0.396  1.00  0.00           H  
HETATM   73  H30 UNL     1       2.517  -4.179  -0.471  1.00  0.00           H  
HETATM   74  H31 UNL     1       0.653  -4.621  -1.898  1.00  0.00           H  
HETATM   75  H32 UNL     1       1.386  -3.132  -2.483  1.00  0.00           H  
HETATM   76  H33 UNL     1       0.219  -1.023  -2.404  1.00  0.00           H  
HETATM   77  H34 UNL     1      -3.831  -2.530   3.455  1.00  0.00           H  
HETATM   78  H35 UNL     1      -2.189  -2.708   4.054  1.00  0.00           H  
HETATM   79  H36 UNL     1      -3.352  -4.776   3.787  1.00  0.00           H  
HETATM   80  H37 UNL     1      -3.708  -4.504   2.084  1.00  0.00           H  
HETATM   81  H38 UNL     1      -0.880  -5.110   4.432  1.00  0.00           H  
HETATM   82  H39 UNL     1      -5.008  -2.515   1.462  1.00  0.00           H  
HETATM   83  H40 UNL     1      -5.258  -1.043   0.454  1.00  0.00           H  
HETATM   84  H41 UNL     1      -5.054  -0.910   2.270  1.00  0.00           H  
HETATM   85  H42 UNL     1      -4.538   1.342   1.766  1.00  0.00           H  
CONECT    1    2    2   44   45
CONECT    2    3   46
CONECT    3    4    4   42
CONECT    4    5    6
CONECT    5   47   48   49
CONECT    6    7   41   50
CONECT    7    8   51   52
CONECT    8    9   39   39
CONECT    9   10   53
CONECT   10   11   33   33
CONECT   11   12   54   55
CONECT   12   13   27   27
CONECT   13   14   56
CONECT   14   15   25   25
CONECT   15   16   57   58
CONECT   16   17   22   59
CONECT   17   18   60
CONECT   18   19   19   20
CONECT   20   21   22   22
CONECT   21   61   62   63
CONECT   22   23
CONECT   23   24   64   65
CONECT   24   66   67   68
CONECT   25   26   27
CONECT   26   69   70   71
CONECT   27   28
CONECT   28   29   72   73
CONECT   29   30   74   75
CONECT   30   31   31   32
CONECT   32   76
CONECT   33   34   39
CONECT   34   35   77   78
CONECT   35   36   79   80
CONECT   36   37   37   38
CONECT   38   81
CONECT   39   40
CONECT   40   82   83   84
CONECT   41   42   85
CONECT   42   43   43
END
Download

SMILES for HMDB0004158 (Urobilinogen)

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

INCHI for HMDB0004158 (Urobilinogen)

InChI=1S/C33H42N4O6/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/h8,26-27,34-35H,2,7,9-15H2,1,3-6H3,(H,36,43)(H,37,42)(H,38,39)(H,40,41)
Download
View in JSmolView Stereo Labels
Synonyms
ValueSource
D-UrobilinogenHMDB
UrobilinogenHMDB
Chemical FormulaC33H42N4O6
Average Molecular Weight590.7098
Monoisotopic Molecular Weight590.310435096
IUPAC Name3-(2-{[3-(2-carboxyethyl)-5-[(4-ethenyl-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 Name3-(2-{[3-(2-carboxyethyl)-5-[(4-ethenyl-3-methyl-5-oxo-1,2-dihydropyrrol-2-yl)methyl]-4-methyl-1H-pyrrol-2-yl]methyl}-5-[(3-ethyl-4-methyl-5-oxo-1,2-dihydropyrrol-2-yl)methyl]-4-methyl-1H-pyrrol-3-yl)propanoic acid
CAS Registry Number17208-65-0
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(C=C)=C3C)N2)N1
InChI Identifier
InChI=1S/C33H42N4O6/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/h8,26-27,34-35H,2,7,9-15H2,1,3-6H3,(H,36,43)(H,37,42)(H,38,39)(H,40,41)
InChI KeyKSQFFJKKJAEKTB-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as bilirubins. These are organic compounds containing a dicarboxylic acyclic tetrapyrrole derivative.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassTetrapyrroles and derivatives
Sub ClassBilirubins
Direct ParentBilirubins
Alternative Parents
Substituents
  • Bilirubin skeleton
  • Dicarboxylic acid or derivatives
  • Substituted pyrrole
  • Pyrrole
  • Pyrroline
  • Heteroaromatic compound
  • Secondary carboxylic acid amide
  • Lactam
  • Carboxamide group
  • Azacycle
  • Carboxylic acid
  • Carboxylic acid derivative
  • Organopnictogen compound
  • Organic nitrogen compound
  • Organooxygen compound
  • Organonitrogen compound
  • Organic oxygen compound
  • Carbonyl group
  • Hydrocarbon derivative
  • Organic oxide
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic compounds
External Descriptors
Ontology
Physiological effectNot Available
Disposition
Biological locationSource
Process
Naturally occurring process
RoleNot Available
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.02 g/LALOGPS
logP2.77ALOGPS
logP3.46ChemAxon
logS-4.5ALOGPS
pKa (Strongest Acidic)4.06ChemAxon
pKa (Strongest Basic)-0.038ChemAxon
Physiological Charge-2ChemAxon
Hydrogen Acceptor Count6ChemAxon
Hydrogen Donor Count6ChemAxon
Polar Surface Area164.38 ŲChemAxon
Rotatable Bond Count14ChemAxon
Refractivity166.09 m³·mol⁻¹ChemAxon
Polarizability65.82 ųChemAxon
Number of Rings4ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+242.67931661259
DarkChem[M-H]-232.96631661259
DeepCCS[M+H]+231.28730932474
DeepCCS[M-H]-228.94930932474
DeepCCS[M-2H]-262.18830932474
DeepCCS[M+Na]+237.02830932474
AllCCS[M+H]+242.032859911
AllCCS[M+H-H2O]+240.632859911
AllCCS[M+NH4]+243.332859911
AllCCS[M+Na]+243.732859911
AllCCS[M-H]-244.032859911
AllCCS[M+Na-2H]-247.332859911
AllCCS[M+HCOO]-251.132859911

Predicted Kovats Retention Indices

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
Urobilinogen,1TMS,isomer #1C=CC1=C(C)C(CC2=C(C)C(CCC(=O)O)=C(CC3=C(CCC(=O)O[Si](C)(C)C)C(C)=C(CC4NC(=O)C(C)=C4CC)[NH]3)[NH]2)NC1=O5153.2Semi standard non polar33892256
Urobilinogen,1TMS,isomer #1C=CC1=C(C)C(CC2=C(C)C(CCC(=O)O)=C(CC3=C(CCC(=O)O[Si](C)(C)C)C(C)=C(CC4NC(=O)C(C)=C4CC)[NH]3)[NH]2)NC1=O4597.9Standard non polar33892256
Urobilinogen,1TMS,isomer #1C=CC1=C(C)C(CC2=C(C)C(CCC(=O)O)=C(CC3=C(CCC(=O)O[Si](C)(C)C)C(C)=C(CC4NC(=O)C(C)=C4CC)[NH]3)[NH]2)NC1=O7220.3Standard polar33892256
Urobilinogen,1TMS,isomer #2C=CC1=C(C)C(CC2=C(C)C(CCC(=O)O[Si](C)(C)C)=C(CC3=C(CCC(=O)O)C(C)=C(CC4NC(=O)C(C)=C4CC)[NH]3)[NH]2)NC1=O5153.2Semi standard non polar33892256
Urobilinogen,1TMS,isomer #2C=CC1=C(C)C(CC2=C(C)C(CCC(=O)O[Si](C)(C)C)=C(CC3=C(CCC(=O)O)C(C)=C(CC4NC(=O)C(C)=C4CC)[NH]3)[NH]2)NC1=O4597.5Standard non polar33892256
Urobilinogen,1TMS,isomer #2C=CC1=C(C)C(CC2=C(C)C(CCC(=O)O[Si](C)(C)C)=C(CC3=C(CCC(=O)O)C(C)=C(CC4NC(=O)C(C)=C4CC)[NH]3)[NH]2)NC1=O7220.3Standard polar33892256
Urobilinogen,1TMS,isomer #3C=CC1=C(C)C(CC2=C(C)C(CCC(=O)O)=C(CC3=C(CCC(=O)O)C(C)=C(CC4C(CC)=C(C)C(=O)N4[Si](C)(C)C)[NH]3)[NH]2)NC1=O5076.4Semi standard non polar33892256
Urobilinogen,1TMS,isomer #3C=CC1=C(C)C(CC2=C(C)C(CCC(=O)O)=C(CC3=C(CCC(=O)O)C(C)=C(CC4C(CC)=C(C)C(=O)N4[Si](C)(C)C)[NH]3)[NH]2)NC1=O4551.1Standard non polar33892256
Urobilinogen,1TMS,isomer #3C=CC1=C(C)C(CC2=C(C)C(CCC(=O)O)=C(CC3=C(CCC(=O)O)C(C)=C(CC4C(CC)=C(C)C(=O)N4[Si](C)(C)C)[NH]3)[NH]2)NC1=O6968.7Standard polar33892256
Urobilinogen,1TMS,isomer #4C=CC1=C(C)C(CC2=C(C)C(CCC(=O)O)=C(CC3=C(CCC(=O)O)C(C)=C(CC4NC(=O)C(C)=C4CC)[NH]3)[NH]2)N([Si](C)(C)C)C1=O5060.0Semi standard non polar33892256
Urobilinogen,1TMS,isomer #4C=CC1=C(C)C(CC2=C(C)C(CCC(=O)O)=C(CC3=C(CCC(=O)O)C(C)=C(CC4NC(=O)C(C)=C4CC)[NH]3)[NH]2)N([Si](C)(C)C)C1=O4539.8Standard non polar33892256
Urobilinogen,1TMS,isomer #4C=CC1=C(C)C(CC2=C(C)C(CCC(=O)O)=C(CC3=C(CCC(=O)O)C(C)=C(CC4NC(=O)C(C)=C4CC)[NH]3)[NH]2)N([Si](C)(C)C)C1=O6778.7Standard polar33892256
Urobilinogen,1TMS,isomer #5C=CC1=C(C)C(CC2=C(C)C(CCC(=O)O)=C(CC3=C(CCC(=O)O)C(C)=C(CC4NC(=O)C(C)=C4CC)[NH]3)N2[Si](C)(C)C)NC1=O5220.5Semi standard non polar33892256
Urobilinogen,1TMS,isomer #5C=CC1=C(C)C(CC2=C(C)C(CCC(=O)O)=C(CC3=C(CCC(=O)O)C(C)=C(CC4NC(=O)C(C)=C4CC)[NH]3)N2[Si](C)(C)C)NC1=O4687.3Standard non polar33892256
Urobilinogen,1TMS,isomer #5C=CC1=C(C)C(CC2=C(C)C(CCC(=O)O)=C(CC3=C(CCC(=O)O)C(C)=C(CC4NC(=O)C(C)=C4CC)[NH]3)N2[Si](C)(C)C)NC1=O7338.6Standard polar33892256
Urobilinogen,1TMS,isomer #6C=CC1=C(C)C(CC2=C(C)C(CCC(=O)O)=C(CC3=C(CCC(=O)O)C(C)=C(CC4NC(=O)C(C)=C4CC)N3[Si](C)(C)C)[NH]2)NC1=O5225.8Semi standard non polar33892256
Urobilinogen,1TMS,isomer #6C=CC1=C(C)C(CC2=C(C)C(CCC(=O)O)=C(CC3=C(CCC(=O)O)C(C)=C(CC4NC(=O)C(C)=C4CC)N3[Si](C)(C)C)[NH]2)NC1=O4685.9Standard non polar33892256
Urobilinogen,1TMS,isomer #6C=CC1=C(C)C(CC2=C(C)C(CCC(=O)O)=C(CC3=C(CCC(=O)O)C(C)=C(CC4NC(=O)C(C)=C4CC)N3[Si](C)(C)C)[NH]2)NC1=O7340.6Standard polar33892256
Urobilinogen,2TMS,isomer #1C=CC1=C(C)C(CC2=C(C)C(CCC(=O)O[Si](C)(C)C)=C(CC3=C(CCC(=O)O[Si](C)(C)C)C(C)=C(CC4NC(=O)C(C)=C4CC)[NH]3)[NH]2)NC1=O5028.9Semi standard non polar33892256
Urobilinogen,2TMS,isomer #1C=CC1=C(C)C(CC2=C(C)C(CCC(=O)O[Si](C)(C)C)=C(CC3=C(CCC(=O)O[Si](C)(C)C)C(C)=C(CC4NC(=O)C(C)=C4CC)[NH]3)[NH]2)NC1=O4618.4Standard non polar33892256
Urobilinogen,2TMS,isomer #1C=CC1=C(C)C(CC2=C(C)C(CCC(=O)O[Si](C)(C)C)=C(CC3=C(CCC(=O)O[Si](C)(C)C)C(C)=C(CC4NC(=O)C(C)=C4CC)[NH]3)[NH]2)NC1=O6846.3Standard polar33892256
Urobilinogen,2TMS,isomer #10C=CC1=C(C)C(CC2=C(C)C(CCC(=O)O)=C(CC3=C(CCC(=O)O)C(C)=C(CC4C(CC)=C(C)C(=O)N4[Si](C)(C)C)[NH]3)N2[Si](C)(C)C)NC1=O5040.2Semi standard non polar33892256
Urobilinogen,2TMS,isomer #10C=CC1=C(C)C(CC2=C(C)C(CCC(=O)O)=C(CC3=C(CCC(=O)O)C(C)=C(CC4C(CC)=C(C)C(=O)N4[Si](C)(C)C)[NH]3)N2[Si](C)(C)C)NC1=O4658.4Standard non polar33892256
Urobilinogen,2TMS,isomer #10C=CC1=C(C)C(CC2=C(C)C(CCC(=O)O)=C(CC3=C(CCC(=O)O)C(C)=C(CC4C(CC)=C(C)C(=O)N4[Si](C)(C)C)[NH]3)N2[Si](C)(C)C)NC1=O6702.8Standard polar33892256
Urobilinogen,2TMS,isomer #11C=CC1=C(C)C(CC2=C(C)C(CCC(=O)O)=C(CC3=C(CCC(=O)O)C(C)=C(CC4C(CC)=C(C)C(=O)N4[Si](C)(C)C)N3[Si](C)(C)C)[NH]2)NC1=O5043.8Semi standard non polar33892256
Urobilinogen,2TMS,isomer #11C=CC1=C(C)C(CC2=C(C)C(CCC(=O)O)=C(CC3=C(CCC(=O)O)C(C)=C(CC4C(CC)=C(C)C(=O)N4[Si](C)(C)C)N3[Si](C)(C)C)[NH]2)NC1=O4660.8Standard non polar33892256
Urobilinogen,2TMS,isomer #11C=CC1=C(C)C(CC2=C(C)C(CCC(=O)O)=C(CC3=C(CCC(=O)O)C(C)=C(CC4C(CC)=C(C)C(=O)N4[Si](C)(C)C)N3[Si](C)(C)C)[NH]2)NC1=O6706.7Standard polar33892256
Urobilinogen,2TMS,isomer #12C=CC1=C(C)C(CC2=C(C)C(CCC(=O)O)=C(CC3=C(CCC(=O)O)C(C)=C(CC4C(CC)=C(C)C(=O)N4[Si](C)(C)C)[NH]3)[NH]2)N([Si](C)(C)C)C1=O4810.3Semi standard non polar33892256
Urobilinogen,2TMS,isomer #12C=CC1=C(C)C(CC2=C(C)C(CCC(=O)O)=C(CC3=C(CCC(=O)O)C(C)=C(CC4C(CC)=C(C)C(=O)N4[Si](C)(C)C)[NH]3)[NH]2)N([Si](C)(C)C)C1=O4544.3Standard non polar33892256
Urobilinogen,2TMS,isomer #12C=CC1=C(C)C(CC2=C(C)C(CCC(=O)O)=C(CC3=C(CCC(=O)O)C(C)=C(CC4C(CC)=C(C)C(=O)N4[Si](C)(C)C)[NH]3)[NH]2)N([Si](C)(C)C)C1=O6197.0Standard polar33892256
Urobilinogen,2TMS,isomer #13C=CC1=C(C)C(CC2=C(C)C(CCC(=O)O)=C(CC3=C(CCC(=O)O)C(C)=C(CC4NC(=O)C(C)=C4CC)[NH]3)N2[Si](C)(C)C)N([Si](C)(C)C)C1=O5001.9Semi standard non polar33892256
Urobilinogen,2TMS,isomer #13C=CC1=C(C)C(CC2=C(C)C(CCC(=O)O)=C(CC3=C(CCC(=O)O)C(C)=C(CC4NC(=O)C(C)=C4CC)[NH]3)N2[Si](C)(C)C)N([Si](C)(C)C)C1=O4656.1Standard non polar33892256
Urobilinogen,2TMS,isomer #13C=CC1=C(C)C(CC2=C(C)C(CCC(=O)O)=C(CC3=C(CCC(=O)O)C(C)=C(CC4NC(=O)C(C)=C4CC)[NH]3)N2[Si](C)(C)C)N([Si](C)(C)C)C1=O6546.0Standard polar33892256
Urobilinogen,2TMS,isomer #14C=CC1=C(C)C(CC2=C(C)C(CCC(=O)O)=C(CC3=C(CCC(=O)O)C(C)=C(CC4NC(=O)C(C)=C4CC)N3[Si](C)(C)C)[NH]2)N([Si](C)(C)C)C1=O5005.4Semi standard non polar33892256
Urobilinogen,2TMS,isomer #14C=CC1=C(C)C(CC2=C(C)C(CCC(=O)O)=C(CC3=C(CCC(=O)O)C(C)=C(CC4NC(=O)C(C)=C4CC)N3[Si](C)(C)C)[NH]2)N([Si](C)(C)C)C1=O4653.7Standard non polar33892256
Urobilinogen,2TMS,isomer #14C=CC1=C(C)C(CC2=C(C)C(CCC(=O)O)=C(CC3=C(CCC(=O)O)C(C)=C(CC4NC(=O)C(C)=C4CC)N3[Si](C)(C)C)[NH]2)N([Si](C)(C)C)C1=O6544.0Standard polar33892256
Urobilinogen,2TMS,isomer #15C=CC1=C(C)C(CC2=C(C)C(CCC(=O)O)=C(CC3=C(CCC(=O)O)C(C)=C(CC4NC(=O)C(C)=C4CC)N3[Si](C)(C)C)N2[Si](C)(C)C)NC1=O5171.9Semi standard non polar33892256
Urobilinogen,2TMS,isomer #15C=CC1=C(C)C(CC2=C(C)C(CCC(=O)O)=C(CC3=C(CCC(=O)O)C(C)=C(CC4NC(=O)C(C)=C4CC)N3[Si](C)(C)C)N2[Si](C)(C)C)NC1=O4793.8Standard non polar33892256
Urobilinogen,2TMS,isomer #15C=CC1=C(C)C(CC2=C(C)C(CCC(=O)O)=C(CC3=C(CCC(=O)O)C(C)=C(CC4NC(=O)C(C)=C4CC)N3[Si](C)(C)C)N2[Si](C)(C)C)NC1=O7048.5Standard polar33892256
Urobilinogen,2TMS,isomer #2C=CC1=C(C)C(CC2=C(C)C(CCC(=O)O)=C(CC3=C(CCC(=O)O[Si](C)(C)C)C(C)=C(CC4NC(=O)C(C)=C4CC)[NH]3)N2[Si](C)(C)C)NC1=O5092.3Semi standard non polar33892256
Urobilinogen,2TMS,isomer #2C=CC1=C(C)C(CC2=C(C)C(CCC(=O)O)=C(CC3=C(CCC(=O)O[Si](C)(C)C)C(C)=C(CC4NC(=O)C(C)=C4CC)[NH]3)N2[Si](C)(C)C)NC1=O4693.4Standard non polar33892256
Urobilinogen,2TMS,isomer #2C=CC1=C(C)C(CC2=C(C)C(CCC(=O)O)=C(CC3=C(CCC(=O)O[Si](C)(C)C)C(C)=C(CC4NC(=O)C(C)=C4CC)[NH]3)N2[Si](C)(C)C)NC1=O6939.2Standard polar33892256
Urobilinogen,2TMS,isomer #3C=CC1=C(C)C(CC2=C(C)C(CCC(=O)O)=C(CC3=C(CCC(=O)O[Si](C)(C)C)C(C)=C(CC4NC(=O)C(C)=C4CC)N3[Si](C)(C)C)[NH]2)NC1=O5094.4Semi standard non polar33892256
Urobilinogen,2TMS,isomer #3C=CC1=C(C)C(CC2=C(C)C(CCC(=O)O)=C(CC3=C(CCC(=O)O[Si](C)(C)C)C(C)=C(CC4NC(=O)C(C)=C4CC)N3[Si](C)(C)C)[NH]2)NC1=O4694.6Standard non polar33892256
Urobilinogen,2TMS,isomer #3C=CC1=C(C)C(CC2=C(C)C(CCC(=O)O)=C(CC3=C(CCC(=O)O[Si](C)(C)C)C(C)=C(CC4NC(=O)C(C)=C4CC)N3[Si](C)(C)C)[NH]2)NC1=O6932.2Standard polar33892256
Urobilinogen,2TMS,isomer #4C=CC1=C(C)C(CC2=C(C)C(CCC(=O)O)=C(CC3=C(CCC(=O)O[Si](C)(C)C)C(C)=C(CC4C(CC)=C(C)C(=O)N4[Si](C)(C)C)[NH]3)[NH]2)NC1=O4932.2Semi standard non polar33892256
Urobilinogen,2TMS,isomer #4C=CC1=C(C)C(CC2=C(C)C(CCC(=O)O)=C(CC3=C(CCC(=O)O[Si](C)(C)C)C(C)=C(CC4C(CC)=C(C)C(=O)N4[Si](C)(C)C)[NH]3)[NH]2)NC1=O4576.5Standard non polar33892256
Urobilinogen,2TMS,isomer #4C=CC1=C(C)C(CC2=C(C)C(CCC(=O)O)=C(CC3=C(CCC(=O)O[Si](C)(C)C)C(C)=C(CC4C(CC)=C(C)C(=O)N4[Si](C)(C)C)[NH]3)[NH]2)NC1=O6583.2Standard polar33892256
Urobilinogen,2TMS,isomer #5C=CC1=C(C)C(CC2=C(C)C(CCC(=O)O)=C(CC3=C(CCC(=O)O[Si](C)(C)C)C(C)=C(CC4NC(=O)C(C)=C4CC)[NH]3)[NH]2)N([Si](C)(C)C)C1=O4910.1Semi standard non polar33892256
Urobilinogen,2TMS,isomer #5C=CC1=C(C)C(CC2=C(C)C(CCC(=O)O)=C(CC3=C(CCC(=O)O[Si](C)(C)C)C(C)=C(CC4NC(=O)C(C)=C4CC)[NH]3)[NH]2)N([Si](C)(C)C)C1=O4570.5Standard non polar33892256
Urobilinogen,2TMS,isomer #5C=CC1=C(C)C(CC2=C(C)C(CCC(=O)O)=C(CC3=C(CCC(=O)O[Si](C)(C)C)C(C)=C(CC4NC(=O)C(C)=C4CC)[NH]3)[NH]2)N([Si](C)(C)C)C1=O6437.6Standard polar33892256
Urobilinogen,2TMS,isomer #6C=CC1=C(C)C(CC2=C(C)C(CCC(=O)O[Si](C)(C)C)=C(CC3=C(CCC(=O)O)C(C)=C(CC4NC(=O)C(C)=C4CC)[NH]3)N2[Si](C)(C)C)NC1=O5091.5Semi standard non polar33892256
Urobilinogen,2TMS,isomer #6C=CC1=C(C)C(CC2=C(C)C(CCC(=O)O[Si](C)(C)C)=C(CC3=C(CCC(=O)O)C(C)=C(CC4NC(=O)C(C)=C4CC)[NH]3)N2[Si](C)(C)C)NC1=O4693.4Standard non polar33892256
Urobilinogen,2TMS,isomer #6C=CC1=C(C)C(CC2=C(C)C(CCC(=O)O[Si](C)(C)C)=C(CC3=C(CCC(=O)O)C(C)=C(CC4NC(=O)C(C)=C4CC)[NH]3)N2[Si](C)(C)C)NC1=O6930.8Standard polar33892256
Urobilinogen,2TMS,isomer #7C=CC1=C(C)C(CC2=C(C)C(CCC(=O)O[Si](C)(C)C)=C(CC3=C(CCC(=O)O)C(C)=C(CC4NC(=O)C(C)=C4CC)N3[Si](C)(C)C)[NH]2)NC1=O5095.6Semi standard non polar33892256
Urobilinogen,2TMS,isomer #7C=CC1=C(C)C(CC2=C(C)C(CCC(=O)O[Si](C)(C)C)=C(CC3=C(CCC(=O)O)C(C)=C(CC4NC(=O)C(C)=C4CC)N3[Si](C)(C)C)[NH]2)NC1=O4694.1Standard non polar33892256
Urobilinogen,2TMS,isomer #7C=CC1=C(C)C(CC2=C(C)C(CCC(=O)O[Si](C)(C)C)=C(CC3=C(CCC(=O)O)C(C)=C(CC4NC(=O)C(C)=C4CC)N3[Si](C)(C)C)[NH]2)NC1=O6940.6Standard polar33892256
Urobilinogen,2TMS,isomer #8C=CC1=C(C)C(CC2=C(C)C(CCC(=O)O[Si](C)(C)C)=C(CC3=C(CCC(=O)O)C(C)=C(CC4C(CC)=C(C)C(=O)N4[Si](C)(C)C)[NH]3)[NH]2)NC1=O4932.3Semi standard non polar33892256
Urobilinogen,2TMS,isomer #8C=CC1=C(C)C(CC2=C(C)C(CCC(=O)O[Si](C)(C)C)=C(CC3=C(CCC(=O)O)C(C)=C(CC4C(CC)=C(C)C(=O)N4[Si](C)(C)C)[NH]3)[NH]2)NC1=O4576.4Standard non polar33892256
Urobilinogen,2TMS,isomer #8C=CC1=C(C)C(CC2=C(C)C(CCC(=O)O[Si](C)(C)C)=C(CC3=C(CCC(=O)O)C(C)=C(CC4C(CC)=C(C)C(=O)N4[Si](C)(C)C)[NH]3)[NH]2)NC1=O6583.2Standard polar33892256
Urobilinogen,2TMS,isomer #9C=CC1=C(C)C(CC2=C(C)C(CCC(=O)O[Si](C)(C)C)=C(CC3=C(CCC(=O)O)C(C)=C(CC4NC(=O)C(C)=C4CC)[NH]3)[NH]2)N([Si](C)(C)C)C1=O4910.1Semi standard non polar33892256
Urobilinogen,2TMS,isomer #9C=CC1=C(C)C(CC2=C(C)C(CCC(=O)O[Si](C)(C)C)=C(CC3=C(CCC(=O)O)C(C)=C(CC4NC(=O)C(C)=C4CC)[NH]3)[NH]2)N([Si](C)(C)C)C1=O4570.3Standard non polar33892256
Urobilinogen,2TMS,isomer #9C=CC1=C(C)C(CC2=C(C)C(CCC(=O)O[Si](C)(C)C)=C(CC3=C(CCC(=O)O)C(C)=C(CC4NC(=O)C(C)=C4CC)[NH]3)[NH]2)N([Si](C)(C)C)C1=O6437.6Standard polar33892256
Urobilinogen,3TMS,isomer #1C=CC1=C(C)C(CC2=C(C)C(CCC(=O)O[Si](C)(C)C)=C(CC3=C(CCC(=O)O[Si](C)(C)C)C(C)=C(CC4NC(=O)C(C)=C4CC)[NH]3)N2[Si](C)(C)C)NC1=O4958.9Semi standard non polar33892256
Urobilinogen,3TMS,isomer #1C=CC1=C(C)C(CC2=C(C)C(CCC(=O)O[Si](C)(C)C)=C(CC3=C(CCC(=O)O[Si](C)(C)C)C(C)=C(CC4NC(=O)C(C)=C4CC)[NH]3)N2[Si](C)(C)C)NC1=O4694.3Standard non polar33892256
Urobilinogen,3TMS,isomer #1C=CC1=C(C)C(CC2=C(C)C(CCC(=O)O[Si](C)(C)C)=C(CC3=C(CCC(=O)O[Si](C)(C)C)C(C)=C(CC4NC(=O)C(C)=C4CC)[NH]3)N2[Si](C)(C)C)NC1=O6592.4Standard polar33892256
Urobilinogen,3TMS,isomer #10C=CC1=C(C)C(CC2=C(C)C(CCC(=O)O)=C(CC3=C(CCC(=O)O[Si](C)(C)C)C(C)=C(CC4C(CC)=C(C)C(=O)N4[Si](C)(C)C)[NH]3)[NH]2)N([Si](C)(C)C)C1=O4690.8Semi standard non polar33892256
Urobilinogen,3TMS,isomer #10C=CC1=C(C)C(CC2=C(C)C(CCC(=O)O)=C(CC3=C(CCC(=O)O[Si](C)(C)C)C(C)=C(CC4C(CC)=C(C)C(=O)N4[Si](C)(C)C)[NH]3)[NH]2)N([Si](C)(C)C)C1=O4557.9Standard non polar33892256
Urobilinogen,3TMS,isomer #10C=CC1=C(C)C(CC2=C(C)C(CCC(=O)O)=C(CC3=C(CCC(=O)O[Si](C)(C)C)C(C)=C(CC4C(CC)=C(C)C(=O)N4[Si](C)(C)C)[NH]3)[NH]2)N([Si](C)(C)C)C1=O5892.1Standard polar33892256
Urobilinogen,3TMS,isomer #11C=CC1=C(C)C(CC2=C(C)C(CCC(=O)O[Si](C)(C)C)=C(CC3=C(CCC(=O)O)C(C)=C(CC4NC(=O)C(C)=C4CC)N3[Si](C)(C)C)N2[Si](C)(C)C)NC1=O5012.9Semi standard non polar33892256
Urobilinogen,3TMS,isomer #11C=CC1=C(C)C(CC2=C(C)C(CCC(=O)O[Si](C)(C)C)=C(CC3=C(CCC(=O)O)C(C)=C(CC4NC(=O)C(C)=C4CC)N3[Si](C)(C)C)N2[Si](C)(C)C)NC1=O4788.5Standard non polar33892256
Urobilinogen,3TMS,isomer #11C=CC1=C(C)C(CC2=C(C)C(CCC(=O)O[Si](C)(C)C)=C(CC3=C(CCC(=O)O)C(C)=C(CC4NC(=O)C(C)=C4CC)N3[Si](C)(C)C)N2[Si](C)(C)C)NC1=O6681.1Standard polar33892256
Urobilinogen,3TMS,isomer #12C=CC1=C(C)C(CC2=C(C)C(CCC(=O)O[Si](C)(C)C)=C(CC3=C(CCC(=O)O)C(C)=C(CC4C(CC)=C(C)C(=O)N4[Si](C)(C)C)[NH]3)N2[Si](C)(C)C)NC1=O4884.3Semi standard non polar33892256
Urobilinogen,3TMS,isomer #12C=CC1=C(C)C(CC2=C(C)C(CCC(=O)O[Si](C)(C)C)=C(CC3=C(CCC(=O)O)C(C)=C(CC4C(CC)=C(C)C(=O)N4[Si](C)(C)C)[NH]3)N2[Si](C)(C)C)NC1=O4666.8Standard non polar33892256
Urobilinogen,3TMS,isomer #12C=CC1=C(C)C(CC2=C(C)C(CCC(=O)O[Si](C)(C)C)=C(CC3=C(CCC(=O)O)C(C)=C(CC4C(CC)=C(C)C(=O)N4[Si](C)(C)C)[NH]3)N2[Si](C)(C)C)NC1=O6343.4Standard polar33892256
Urobilinogen,3TMS,isomer #13C=CC1=C(C)C(CC2=C(C)C(CCC(=O)O[Si](C)(C)C)=C(CC3=C(CCC(=O)O)C(C)=C(CC4NC(=O)C(C)=C4CC)[NH]3)N2[Si](C)(C)C)N([Si](C)(C)C)C1=O4867.7Semi standard non polar33892256
Urobilinogen,3TMS,isomer #13C=CC1=C(C)C(CC2=C(C)C(CCC(=O)O[Si](C)(C)C)=C(CC3=C(CCC(=O)O)C(C)=C(CC4NC(=O)C(C)=C4CC)[NH]3)N2[Si](C)(C)C)N([Si](C)(C)C)C1=O4663.6Standard non polar33892256
Urobilinogen,3TMS,isomer #13C=CC1=C(C)C(CC2=C(C)C(CCC(=O)O[Si](C)(C)C)=C(CC3=C(CCC(=O)O)C(C)=C(CC4NC(=O)C(C)=C4CC)[NH]3)N2[Si](C)(C)C)N([Si](C)(C)C)C1=O6217.3Standard polar33892256
Urobilinogen,3TMS,isomer #14C=CC1=C(C)C(CC2=C(C)C(CCC(=O)O[Si](C)(C)C)=C(CC3=C(CCC(=O)O)C(C)=C(CC4C(CC)=C(C)C(=O)N4[Si](C)(C)C)N3[Si](C)(C)C)[NH]2)NC1=O4899.4Semi standard non polar33892256
Urobilinogen,3TMS,isomer #14C=CC1=C(C)C(CC2=C(C)C(CCC(=O)O[Si](C)(C)C)=C(CC3=C(CCC(=O)O)C(C)=C(CC4C(CC)=C(C)C(=O)N4[Si](C)(C)C)N3[Si](C)(C)C)[NH]2)NC1=O4670.5Standard non polar33892256
Urobilinogen,3TMS,isomer #14C=CC1=C(C)C(CC2=C(C)C(CCC(=O)O[Si](C)(C)C)=C(CC3=C(CCC(=O)O)C(C)=C(CC4C(CC)=C(C)C(=O)N4[Si](C)(C)C)N3[Si](C)(C)C)[NH]2)NC1=O6354.2Standard polar33892256
Urobilinogen,3TMS,isomer #15C=CC1=C(C)C(CC2=C(C)C(CCC(=O)O[Si](C)(C)C)=C(CC3=C(CCC(=O)O)C(C)=C(CC4NC(=O)C(C)=C4CC)N3[Si](C)(C)C)[NH]2)N([Si](C)(C)C)C1=O4860.4Semi standard non polar33892256
Urobilinogen,3TMS,isomer #15C=CC1=C(C)C(CC2=C(C)C(CCC(=O)O[Si](C)(C)C)=C(CC3=C(CCC(=O)O)C(C)=C(CC4NC(=O)C(C)=C4CC)N3[Si](C)(C)C)[NH]2)N([Si](C)(C)C)C1=O4660.4Standard non polar33892256
Urobilinogen,3TMS,isomer #15C=CC1=C(C)C(CC2=C(C)C(CCC(=O)O[Si](C)(C)C)=C(CC3=C(CCC(=O)O)C(C)=C(CC4NC(=O)C(C)=C4CC)N3[Si](C)(C)C)[NH]2)N([Si](C)(C)C)C1=O6223.3Standard polar33892256
Urobilinogen,3TMS,isomer #16C=CC1=C(C)C(CC2=C(C)C(CCC(=O)O[Si](C)(C)C)=C(CC3=C(CCC(=O)O)C(C)=C(CC4C(CC)=C(C)C(=O)N4[Si](C)(C)C)[NH]3)[NH]2)N([Si](C)(C)C)C1=O4690.8Semi standard non polar33892256
Urobilinogen,3TMS,isomer #16C=CC1=C(C)C(CC2=C(C)C(CCC(=O)O[Si](C)(C)C)=C(CC3=C(CCC(=O)O)C(C)=C(CC4C(CC)=C(C)C(=O)N4[Si](C)(C)C)[NH]3)[NH]2)N([Si](C)(C)C)C1=O4558.1Standard non polar33892256
Urobilinogen,3TMS,isomer #16C=CC1=C(C)C(CC2=C(C)C(CCC(=O)O[Si](C)(C)C)=C(CC3=C(CCC(=O)O)C(C)=C(CC4C(CC)=C(C)C(=O)N4[Si](C)(C)C)[NH]3)[NH]2)N([Si](C)(C)C)C1=O5892.1Standard polar33892256
Urobilinogen,3TMS,isomer #17C=CC1=C(C)C(CC2=C(C)C(CCC(=O)O)=C(CC3=C(CCC(=O)O)C(C)=C(CC4C(CC)=C(C)C(=O)N4[Si](C)(C)C)N3[Si](C)(C)C)N2[Si](C)(C)C)NC1=O5016.8Semi standard non polar33892256
Urobilinogen,3TMS,isomer #17C=CC1=C(C)C(CC2=C(C)C(CCC(=O)O)=C(CC3=C(CCC(=O)O)C(C)=C(CC4C(CC)=C(C)C(=O)N4[Si](C)(C)C)N3[Si](C)(C)C)N2[Si](C)(C)C)NC1=O4756.7Standard non polar33892256
Urobilinogen,3TMS,isomer #17C=CC1=C(C)C(CC2=C(C)C(CCC(=O)O)=C(CC3=C(CCC(=O)O)C(C)=C(CC4C(CC)=C(C)C(=O)N4[Si](C)(C)C)N3[Si](C)(C)C)N2[Si](C)(C)C)NC1=O6467.4Standard polar33892256
Urobilinogen,3TMS,isomer #18C=CC1=C(C)C(CC2=C(C)C(CCC(=O)O)=C(CC3=C(CCC(=O)O)C(C)=C(CC4C(CC)=C(C)C(=O)N4[Si](C)(C)C)[NH]3)N2[Si](C)(C)C)N([Si](C)(C)C)C1=O4826.5Semi standard non polar33892256
Urobilinogen,3TMS,isomer #18C=CC1=C(C)C(CC2=C(C)C(CCC(=O)O)=C(CC3=C(CCC(=O)O)C(C)=C(CC4C(CC)=C(C)C(=O)N4[Si](C)(C)C)[NH]3)N2[Si](C)(C)C)N([Si](C)(C)C)C1=O4644.4Standard non polar33892256
Urobilinogen,3TMS,isomer #18C=CC1=C(C)C(CC2=C(C)C(CCC(=O)O)=C(CC3=C(CCC(=O)O)C(C)=C(CC4C(CC)=C(C)C(=O)N4[Si](C)(C)C)[NH]3)N2[Si](C)(C)C)N([Si](C)(C)C)C1=O6002.4Standard polar33892256
Urobilinogen,3TMS,isomer #19C=CC1=C(C)C(CC2=C(C)C(CCC(=O)O)=C(CC3=C(CCC(=O)O)C(C)=C(CC4C(CC)=C(C)C(=O)N4[Si](C)(C)C)N3[Si](C)(C)C)[NH]2)N([Si](C)(C)C)C1=O4832.1Semi standard non polar33892256
Urobilinogen,3TMS,isomer #19C=CC1=C(C)C(CC2=C(C)C(CCC(=O)O)=C(CC3=C(CCC(=O)O)C(C)=C(CC4C(CC)=C(C)C(=O)N4[Si](C)(C)C)N3[Si](C)(C)C)[NH]2)N([Si](C)(C)C)C1=O4644.6Standard non polar33892256
Urobilinogen,3TMS,isomer #19C=CC1=C(C)C(CC2=C(C)C(CCC(=O)O)=C(CC3=C(CCC(=O)O)C(C)=C(CC4C(CC)=C(C)C(=O)N4[Si](C)(C)C)N3[Si](C)(C)C)[NH]2)N([Si](C)(C)C)C1=O6002.5Standard polar33892256
Urobilinogen,3TMS,isomer #2C=CC1=C(C)C(CC2=C(C)C(CCC(=O)O[Si](C)(C)C)=C(CC3=C(CCC(=O)O[Si](C)(C)C)C(C)=C(CC4NC(=O)C(C)=C4CC)N3[Si](C)(C)C)[NH]2)NC1=O4963.3Semi standard non polar33892256
Urobilinogen,3TMS,isomer #2C=CC1=C(C)C(CC2=C(C)C(CCC(=O)O[Si](C)(C)C)=C(CC3=C(CCC(=O)O[Si](C)(C)C)C(C)=C(CC4NC(=O)C(C)=C4CC)N3[Si](C)(C)C)[NH]2)NC1=O4696.2Standard non polar33892256
Urobilinogen,3TMS,isomer #2C=CC1=C(C)C(CC2=C(C)C(CCC(=O)O[Si](C)(C)C)=C(CC3=C(CCC(=O)O[Si](C)(C)C)C(C)=C(CC4NC(=O)C(C)=C4CC)N3[Si](C)(C)C)[NH]2)NC1=O6593.2Standard polar33892256
Urobilinogen,3TMS,isomer #20C=CC1=C(C)C(CC2=C(C)C(CCC(=O)O)=C(CC3=C(CCC(=O)O)C(C)=C(CC4NC(=O)C(C)=C4CC)N3[Si](C)(C)C)N2[Si](C)(C)C)N([Si](C)(C)C)C1=O4985.8Semi standard non polar33892256
Urobilinogen,3TMS,isomer #20C=CC1=C(C)C(CC2=C(C)C(CCC(=O)O)=C(CC3=C(CCC(=O)O)C(C)=C(CC4NC(=O)C(C)=C4CC)N3[Si](C)(C)C)N2[Si](C)(C)C)N([Si](C)(C)C)C1=O4753.5Standard non polar33892256
Urobilinogen,3TMS,isomer #20C=CC1=C(C)C(CC2=C(C)C(CCC(=O)O)=C(CC3=C(CCC(=O)O)C(C)=C(CC4NC(=O)C(C)=C4CC)N3[Si](C)(C)C)N2[Si](C)(C)C)N([Si](C)(C)C)C1=O6324.9Standard polar33892256
Urobilinogen,3TMS,isomer #3C=CC1=C(C)C(CC2=C(C)C(CCC(=O)O[Si](C)(C)C)=C(CC3=C(CCC(=O)O[Si](C)(C)C)C(C)=C(CC4C(CC)=C(C)C(=O)N4[Si](C)(C)C)[NH]3)[NH]2)NC1=O4809.1Semi standard non polar33892256
Urobilinogen,3TMS,isomer #3C=CC1=C(C)C(CC2=C(C)C(CCC(=O)O[Si](C)(C)C)=C(CC3=C(CCC(=O)O[Si](C)(C)C)C(C)=C(CC4C(CC)=C(C)C(=O)N4[Si](C)(C)C)[NH]3)[NH]2)NC1=O4586.5Standard non polar33892256
Urobilinogen,3TMS,isomer #3C=CC1=C(C)C(CC2=C(C)C(CCC(=O)O[Si](C)(C)C)=C(CC3=C(CCC(=O)O[Si](C)(C)C)C(C)=C(CC4C(CC)=C(C)C(=O)N4[Si](C)(C)C)[NH]3)[NH]2)NC1=O6250.9Standard polar33892256
Urobilinogen,3TMS,isomer #4C=CC1=C(C)C(CC2=C(C)C(CCC(=O)O[Si](C)(C)C)=C(CC3=C(CCC(=O)O[Si](C)(C)C)C(C)=C(CC4NC(=O)C(C)=C4CC)[NH]3)[NH]2)N([Si](C)(C)C)C1=O4801.4Semi standard non polar33892256
Urobilinogen,3TMS,isomer #4C=CC1=C(C)C(CC2=C(C)C(CCC(=O)O[Si](C)(C)C)=C(CC3=C(CCC(=O)O[Si](C)(C)C)C(C)=C(CC4NC(=O)C(C)=C4CC)[NH]3)[NH]2)N([Si](C)(C)C)C1=O4578.7Standard non polar33892256
Urobilinogen,3TMS,isomer #4C=CC1=C(C)C(CC2=C(C)C(CCC(=O)O[Si](C)(C)C)=C(CC3=C(CCC(=O)O[Si](C)(C)C)C(C)=C(CC4NC(=O)C(C)=C4CC)[NH]3)[NH]2)N([Si](C)(C)C)C1=O6134.5Standard polar33892256
Urobilinogen,3TMS,isomer #5C=CC1=C(C)C(CC2=C(C)C(CCC(=O)O)=C(CC3=C(CCC(=O)O[Si](C)(C)C)C(C)=C(CC4NC(=O)C(C)=C4CC)N3[Si](C)(C)C)N2[Si](C)(C)C)NC1=O5012.9Semi standard non polar33892256
Urobilinogen,3TMS,isomer #5C=CC1=C(C)C(CC2=C(C)C(CCC(=O)O)=C(CC3=C(CCC(=O)O[Si](C)(C)C)C(C)=C(CC4NC(=O)C(C)=C4CC)N3[Si](C)(C)C)N2[Si](C)(C)C)NC1=O4788.5Standard non polar33892256
Urobilinogen,3TMS,isomer #5C=CC1=C(C)C(CC2=C(C)C(CCC(=O)O)=C(CC3=C(CCC(=O)O[Si](C)(C)C)C(C)=C(CC4NC(=O)C(C)=C4CC)N3[Si](C)(C)C)N2[Si](C)(C)C)NC1=O6681.1Standard polar33892256
Urobilinogen,3TMS,isomer #6C=CC1=C(C)C(CC2=C(C)C(CCC(=O)O)=C(CC3=C(CCC(=O)O[Si](C)(C)C)C(C)=C(CC4C(CC)=C(C)C(=O)N4[Si](C)(C)C)[NH]3)N2[Si](C)(C)C)NC1=O4886.4Semi standard non polar33892256
Urobilinogen,3TMS,isomer #6C=CC1=C(C)C(CC2=C(C)C(CCC(=O)O)=C(CC3=C(CCC(=O)O[Si](C)(C)C)C(C)=C(CC4C(CC)=C(C)C(=O)N4[Si](C)(C)C)[NH]3)N2[Si](C)(C)C)NC1=O4666.2Standard non polar33892256
Urobilinogen,3TMS,isomer #6C=CC1=C(C)C(CC2=C(C)C(CCC(=O)O)=C(CC3=C(CCC(=O)O[Si](C)(C)C)C(C)=C(CC4C(CC)=C(C)C(=O)N4[Si](C)(C)C)[NH]3)N2[Si](C)(C)C)NC1=O6351.5Standard polar33892256
Urobilinogen,3TMS,isomer #7C=CC1=C(C)C(CC2=C(C)C(CCC(=O)O)=C(CC3=C(CCC(=O)O[Si](C)(C)C)C(C)=C(CC4NC(=O)C(C)=C4CC)[NH]3)N2[Si](C)(C)C)N([Si](C)(C)C)C1=O4868.5Semi standard non polar33892256
Urobilinogen,3TMS,isomer #7C=CC1=C(C)C(CC2=C(C)C(CCC(=O)O)=C(CC3=C(CCC(=O)O[Si](C)(C)C)C(C)=C(CC4NC(=O)C(C)=C4CC)[NH]3)N2[Si](C)(C)C)N([Si](C)(C)C)C1=O4663.4Standard non polar33892256
Urobilinogen,3TMS,isomer #7C=CC1=C(C)C(CC2=C(C)C(CCC(=O)O)=C(CC3=C(CCC(=O)O[Si](C)(C)C)C(C)=C(CC4NC(=O)C(C)=C4CC)[NH]3)N2[Si](C)(C)C)N([Si](C)(C)C)C1=O6224.9Standard polar33892256
Urobilinogen,3TMS,isomer #8C=CC1=C(C)C(CC2=C(C)C(CCC(=O)O)=C(CC3=C(CCC(=O)O[Si](C)(C)C)C(C)=C(CC4C(CC)=C(C)C(=O)N4[Si](C)(C)C)N3[Si](C)(C)C)[NH]2)NC1=O4896.6Semi standard non polar33892256
Urobilinogen,3TMS,isomer #8C=CC1=C(C)C(CC2=C(C)C(CCC(=O)O)=C(CC3=C(CCC(=O)O[Si](C)(C)C)C(C)=C(CC4C(CC)=C(C)C(=O)N4[Si](C)(C)C)N3[Si](C)(C)C)[NH]2)NC1=O4671.1Standard non polar33892256
Urobilinogen,3TMS,isomer #8C=CC1=C(C)C(CC2=C(C)C(CCC(=O)O)=C(CC3=C(CCC(=O)O[Si](C)(C)C)C(C)=C(CC4C(CC)=C(C)C(=O)N4[Si](C)(C)C)N3[Si](C)(C)C)[NH]2)NC1=O6346.1Standard polar33892256
Urobilinogen,3TMS,isomer #9C=CC1=C(C)C(CC2=C(C)C(CCC(=O)O)=C(CC3=C(CCC(=O)O[Si](C)(C)C)C(C)=C(CC4NC(=O)C(C)=C4CC)N3[Si](C)(C)C)[NH]2)N([Si](C)(C)C)C1=O4859.5Semi standard non polar33892256
Urobilinogen,3TMS,isomer #9C=CC1=C(C)C(CC2=C(C)C(CCC(=O)O)=C(CC3=C(CCC(=O)O[Si](C)(C)C)C(C)=C(CC4NC(=O)C(C)=C4CC)N3[Si](C)(C)C)[NH]2)N([Si](C)(C)C)C1=O4661.0Standard non polar33892256
Urobilinogen,3TMS,isomer #9C=CC1=C(C)C(CC2=C(C)C(CCC(=O)O)=C(CC3=C(CCC(=O)O[Si](C)(C)C)C(C)=C(CC4NC(=O)C(C)=C4CC)N3[Si](C)(C)C)[NH]2)N([Si](C)(C)C)C1=O6215.7Standard polar33892256
Urobilinogen,4TMS,isomer #1C=CC1=C(C)C(CC2=C(C)C(CCC(=O)O[Si](C)(C)C)=C(CC3=C(CCC(=O)O[Si](C)(C)C)C(C)=C(CC4NC(=O)C(C)=C4CC)N3[Si](C)(C)C)N2[Si](C)(C)C)NC1=O4903.7Semi standard non polar33892256
Urobilinogen,4TMS,isomer #1C=CC1=C(C)C(CC2=C(C)C(CCC(=O)O[Si](C)(C)C)=C(CC3=C(CCC(=O)O[Si](C)(C)C)C(C)=C(CC4NC(=O)C(C)=C4CC)N3[Si](C)(C)C)N2[Si](C)(C)C)NC1=O4773.0Standard non polar33892256
Urobilinogen,4TMS,isomer #1C=CC1=C(C)C(CC2=C(C)C(CCC(=O)O[Si](C)(C)C)=C(CC3=C(CCC(=O)O[Si](C)(C)C)C(C)=C(CC4NC(=O)C(C)=C4CC)N3[Si](C)(C)C)N2[Si](C)(C)C)NC1=O6356.0Standard polar33892256
Urobilinogen,4TMS,isomer #10C=CC1=C(C)C(CC2=C(C)C(CCC(=O)O)=C(CC3=C(CCC(=O)O[Si](C)(C)C)C(C)=C(CC4C(CC)=C(C)C(=O)N4[Si](C)(C)C)N3[Si](C)(C)C)[NH]2)N([Si](C)(C)C)C1=O4724.2Semi standard non polar33892256
Urobilinogen,4TMS,isomer #10C=CC1=C(C)C(CC2=C(C)C(CCC(=O)O)=C(CC3=C(CCC(=O)O[Si](C)(C)C)C(C)=C(CC4C(CC)=C(C)C(=O)N4[Si](C)(C)C)N3[Si](C)(C)C)[NH]2)N([Si](C)(C)C)C1=O4649.2Standard non polar33892256
Urobilinogen,4TMS,isomer #10C=CC1=C(C)C(CC2=C(C)C(CCC(=O)O)=C(CC3=C(CCC(=O)O[Si](C)(C)C)C(C)=C(CC4C(CC)=C(C)C(=O)N4[Si](C)(C)C)N3[Si](C)(C)C)[NH]2)N([Si](C)(C)C)C1=O5719.9Standard polar33892256
Urobilinogen,4TMS,isomer #11C=CC1=C(C)C(CC2=C(C)C(CCC(=O)O[Si](C)(C)C)=C(CC3=C(CCC(=O)O)C(C)=C(CC4C(CC)=C(C)C(=O)N4[Si](C)(C)C)N3[Si](C)(C)C)N2[Si](C)(C)C)NC1=O4888.1Semi standard non polar33892256
Urobilinogen,4TMS,isomer #11C=CC1=C(C)C(CC2=C(C)C(CCC(=O)O[Si](C)(C)C)=C(CC3=C(CCC(=O)O)C(C)=C(CC4C(CC)=C(C)C(=O)N4[Si](C)(C)C)N3[Si](C)(C)C)N2[Si](C)(C)C)NC1=O4750.5Standard non polar33892256
Urobilinogen,4TMS,isomer #11C=CC1=C(C)C(CC2=C(C)C(CCC(=O)O[Si](C)(C)C)=C(CC3=C(CCC(=O)O)C(C)=C(CC4C(CC)=C(C)C(=O)N4[Si](C)(C)C)N3[Si](C)(C)C)N2[Si](C)(C)C)NC1=O6139.4Standard polar33892256
Urobilinogen,4TMS,isomer #12C=CC1=C(C)C(CC2=C(C)C(CCC(=O)O[Si](C)(C)C)=C(CC3=C(CCC(=O)O)C(C)=C(CC4NC(=O)C(C)=C4CC)N3[Si](C)(C)C)N2[Si](C)(C)C)N([Si](C)(C)C)C1=O4863.6Semi standard non polar33892256
Urobilinogen,4TMS,isomer #12C=CC1=C(C)C(CC2=C(C)C(CCC(=O)O[Si](C)(C)C)=C(CC3=C(CCC(=O)O)C(C)=C(CC4NC(=O)C(C)=C4CC)N3[Si](C)(C)C)N2[Si](C)(C)C)N([Si](C)(C)C)C1=O4749.0Standard non polar33892256
Urobilinogen,4TMS,isomer #12C=CC1=C(C)C(CC2=C(C)C(CCC(=O)O[Si](C)(C)C)=C(CC3=C(CCC(=O)O)C(C)=C(CC4NC(=O)C(C)=C4CC)N3[Si](C)(C)C)N2[Si](C)(C)C)N([Si](C)(C)C)C1=O6024.4Standard polar33892256
Urobilinogen,4TMS,isomer #13C=CC1=C(C)C(CC2=C(C)C(CCC(=O)O[Si](C)(C)C)=C(CC3=C(CCC(=O)O)C(C)=C(CC4C(CC)=C(C)C(=O)N4[Si](C)(C)C)[NH]3)N2[Si](C)(C)C)N([Si](C)(C)C)C1=O4725.3Semi standard non polar33892256
Urobilinogen,4TMS,isomer #13C=CC1=C(C)C(CC2=C(C)C(CCC(=O)O[Si](C)(C)C)=C(CC3=C(CCC(=O)O)C(C)=C(CC4C(CC)=C(C)C(=O)N4[Si](C)(C)C)[NH]3)N2[Si](C)(C)C)N([Si](C)(C)C)C1=O4648.6Standard non polar33892256
Urobilinogen,4TMS,isomer #13C=CC1=C(C)C(CC2=C(C)C(CCC(=O)O[Si](C)(C)C)=C(CC3=C(CCC(=O)O)C(C)=C(CC4C(CC)=C(C)C(=O)N4[Si](C)(C)C)[NH]3)N2[Si](C)(C)C)N([Si](C)(C)C)C1=O5719.2Standard polar33892256
Urobilinogen,4TMS,isomer #14C=CC1=C(C)C(CC2=C(C)C(CCC(=O)O[Si](C)(C)C)=C(CC3=C(CCC(=O)O)C(C)=C(CC4C(CC)=C(C)C(=O)N4[Si](C)(C)C)N3[Si](C)(C)C)[NH]2)N([Si](C)(C)C)C1=O4727.0Semi standard non polar33892256
Urobilinogen,4TMS,isomer #14C=CC1=C(C)C(CC2=C(C)C(CCC(=O)O[Si](C)(C)C)=C(CC3=C(CCC(=O)O)C(C)=C(CC4C(CC)=C(C)C(=O)N4[Si](C)(C)C)N3[Si](C)(C)C)[NH]2)N([Si](C)(C)C)C1=O4648.7Standard non polar33892256
Urobilinogen,4TMS,isomer #14C=CC1=C(C)C(CC2=C(C)C(CCC(=O)O[Si](C)(C)C)=C(CC3=C(CCC(=O)O)C(C)=C(CC4C(CC)=C(C)C(=O)N4[Si](C)(C)C)N3[Si](C)(C)C)[NH]2)N([Si](C)(C)C)C1=O5725.8Standard polar33892256
Urobilinogen,4TMS,isomer #15C=CC1=C(C)C(CC2=C(C)C(CCC(=O)O)=C(CC3=C(CCC(=O)O)C(C)=C(CC4C(CC)=C(C)C(=O)N4[Si](C)(C)C)N3[Si](C)(C)C)N2[Si](C)(C)C)N([Si](C)(C)C)C1=O4892.5Semi standard non polar33892256
Urobilinogen,4TMS,isomer #15C=CC1=C(C)C(CC2=C(C)C(CCC(=O)O)=C(CC3=C(CCC(=O)O)C(C)=C(CC4C(CC)=C(C)C(=O)N4[Si](C)(C)C)N3[Si](C)(C)C)N2[Si](C)(C)C)N([Si](C)(C)C)C1=O4734.7Standard non polar33892256
Urobilinogen,4TMS,isomer #15C=CC1=C(C)C(CC2=C(C)C(CCC(=O)O)=C(CC3=C(CCC(=O)O)C(C)=C(CC4C(CC)=C(C)C(=O)N4[Si](C)(C)C)N3[Si](C)(C)C)N2[Si](C)(C)C)N([Si](C)(C)C)C1=O5835.2Standard polar33892256
Urobilinogen,4TMS,isomer #2C=CC1=C(C)C(CC2=C(C)C(CCC(=O)O[Si](C)(C)C)=C(CC3=C(CCC(=O)O[Si](C)(C)C)C(C)=C(CC4C(CC)=C(C)C(=O)N4[Si](C)(C)C)[NH]3)N2[Si](C)(C)C)NC1=O4791.5Semi standard non polar33892256
Urobilinogen,4TMS,isomer #2C=CC1=C(C)C(CC2=C(C)C(CCC(=O)O[Si](C)(C)C)=C(CC3=C(CCC(=O)O[Si](C)(C)C)C(C)=C(CC4C(CC)=C(C)C(=O)N4[Si](C)(C)C)[NH]3)N2[Si](C)(C)C)NC1=O4661.4Standard non polar33892256
Urobilinogen,4TMS,isomer #2C=CC1=C(C)C(CC2=C(C)C(CCC(=O)O[Si](C)(C)C)=C(CC3=C(CCC(=O)O[Si](C)(C)C)C(C)=C(CC4C(CC)=C(C)C(=O)N4[Si](C)(C)C)[NH]3)N2[Si](C)(C)C)NC1=O6038.1Standard polar33892256
Urobilinogen,4TMS,isomer #3C=CC1=C(C)C(CC2=C(C)C(CCC(=O)O[Si](C)(C)C)=C(CC3=C(CCC(=O)O[Si](C)(C)C)C(C)=C(CC4NC(=O)C(C)=C4CC)[NH]3)N2[Si](C)(C)C)N([Si](C)(C)C)C1=O4788.5Semi standard non polar33892256
Urobilinogen,4TMS,isomer #3C=CC1=C(C)C(CC2=C(C)C(CCC(=O)O[Si](C)(C)C)=C(CC3=C(CCC(=O)O[Si](C)(C)C)C(C)=C(CC4NC(=O)C(C)=C4CC)[NH]3)N2[Si](C)(C)C)N([Si](C)(C)C)C1=O4655.7Standard non polar33892256
Urobilinogen,4TMS,isomer #3C=CC1=C(C)C(CC2=C(C)C(CCC(=O)O[Si](C)(C)C)=C(CC3=C(CCC(=O)O[Si](C)(C)C)C(C)=C(CC4NC(=O)C(C)=C4CC)[NH]3)N2[Si](C)(C)C)N([Si](C)(C)C)C1=O5929.6Standard polar33892256
Urobilinogen,4TMS,isomer #4C=CC1=C(C)C(CC2=C(C)C(CCC(=O)O[Si](C)(C)C)=C(CC3=C(CCC(=O)O[Si](C)(C)C)C(C)=C(CC4C(CC)=C(C)C(=O)N4[Si](C)(C)C)N3[Si](C)(C)C)[NH]2)NC1=O4808.6Semi standard non polar33892256
Urobilinogen,4TMS,isomer #4C=CC1=C(C)C(CC2=C(C)C(CCC(=O)O[Si](C)(C)C)=C(CC3=C(CCC(=O)O[Si](C)(C)C)C(C)=C(CC4C(CC)=C(C)C(=O)N4[Si](C)(C)C)N3[Si](C)(C)C)[NH]2)NC1=O4666.9Standard non polar33892256
Urobilinogen,4TMS,isomer #4C=CC1=C(C)C(CC2=C(C)C(CCC(=O)O[Si](C)(C)C)=C(CC3=C(CCC(=O)O[Si](C)(C)C)C(C)=C(CC4C(CC)=C(C)C(=O)N4[Si](C)(C)C)N3[Si](C)(C)C)[NH]2)NC1=O6040.1Standard polar33892256
Urobilinogen,4TMS,isomer #5C=CC1=C(C)C(CC2=C(C)C(CCC(=O)O[Si](C)(C)C)=C(CC3=C(CCC(=O)O[Si](C)(C)C)C(C)=C(CC4NC(=O)C(C)=C4CC)N3[Si](C)(C)C)[NH]2)N([Si](C)(C)C)C1=O4771.7Semi standard non polar33892256
Urobilinogen,4TMS,isomer #5C=CC1=C(C)C(CC2=C(C)C(CCC(=O)O[Si](C)(C)C)=C(CC3=C(CCC(=O)O[Si](C)(C)C)C(C)=C(CC4NC(=O)C(C)=C4CC)N3[Si](C)(C)C)[NH]2)N([Si](C)(C)C)C1=O4653.0Standard non polar33892256
Urobilinogen,4TMS,isomer #5C=CC1=C(C)C(CC2=C(C)C(CCC(=O)O[Si](C)(C)C)=C(CC3=C(CCC(=O)O[Si](C)(C)C)C(C)=C(CC4NC(=O)C(C)=C4CC)N3[Si](C)(C)C)[NH]2)N([Si](C)(C)C)C1=O5928.9Standard polar33892256
Urobilinogen,4TMS,isomer #6C=CC1=C(C)C(CC2=C(C)C(CCC(=O)O[Si](C)(C)C)=C(CC3=C(CCC(=O)O[Si](C)(C)C)C(C)=C(CC4C(CC)=C(C)C(=O)N4[Si](C)(C)C)[NH]3)[NH]2)N([Si](C)(C)C)C1=O4615.9Semi standard non polar33892256
Urobilinogen,4TMS,isomer #6C=CC1=C(C)C(CC2=C(C)C(CCC(=O)O[Si](C)(C)C)=C(CC3=C(CCC(=O)O[Si](C)(C)C)C(C)=C(CC4C(CC)=C(C)C(=O)N4[Si](C)(C)C)[NH]3)[NH]2)N([Si](C)(C)C)C1=O4552.4Standard non polar33892256
Urobilinogen,4TMS,isomer #6C=CC1=C(C)C(CC2=C(C)C(CCC(=O)O[Si](C)(C)C)=C(CC3=C(CCC(=O)O[Si](C)(C)C)C(C)=C(CC4C(CC)=C(C)C(=O)N4[Si](C)(C)C)[NH]3)[NH]2)N([Si](C)(C)C)C1=O5615.8Standard polar33892256
Urobilinogen,4TMS,isomer #7C=CC1=C(C)C(CC2=C(C)C(CCC(=O)O)=C(CC3=C(CCC(=O)O[Si](C)(C)C)C(C)=C(CC4C(CC)=C(C)C(=O)N4[Si](C)(C)C)N3[Si](C)(C)C)N2[Si](C)(C)C)NC1=O4888.0Semi standard non polar33892256
Urobilinogen,4TMS,isomer #7C=CC1=C(C)C(CC2=C(C)C(CCC(=O)O)=C(CC3=C(CCC(=O)O[Si](C)(C)C)C(C)=C(CC4C(CC)=C(C)C(=O)N4[Si](C)(C)C)N3[Si](C)(C)C)N2[Si](C)(C)C)NC1=O4750.5Standard non polar33892256
Urobilinogen,4TMS,isomer #7C=CC1=C(C)C(CC2=C(C)C(CCC(=O)O)=C(CC3=C(CCC(=O)O[Si](C)(C)C)C(C)=C(CC4C(CC)=C(C)C(=O)N4[Si](C)(C)C)N3[Si](C)(C)C)N2[Si](C)(C)C)NC1=O6139.4Standard polar33892256
Urobilinogen,4TMS,isomer #8C=CC1=C(C)C(CC2=C(C)C(CCC(=O)O)=C(CC3=C(CCC(=O)O[Si](C)(C)C)C(C)=C(CC4NC(=O)C(C)=C4CC)N3[Si](C)(C)C)N2[Si](C)(C)C)N([Si](C)(C)C)C1=O4863.6Semi standard non polar33892256
Urobilinogen,4TMS,isomer #8C=CC1=C(C)C(CC2=C(C)C(CCC(=O)O)=C(CC3=C(CCC(=O)O[Si](C)(C)C)C(C)=C(CC4NC(=O)C(C)=C4CC)N3[Si](C)(C)C)N2[Si](C)(C)C)N([Si](C)(C)C)C1=O4749.3Standard non polar33892256
Urobilinogen,4TMS,isomer #8C=CC1=C(C)C(CC2=C(C)C(CCC(=O)O)=C(CC3=C(CCC(=O)O[Si](C)(C)C)C(C)=C(CC4NC(=O)C(C)=C4CC)N3[Si](C)(C)C)N2[Si](C)(C)C)N([Si](C)(C)C)C1=O6024.4Standard polar33892256
Urobilinogen,4TMS,isomer #9C=CC1=C(C)C(CC2=C(C)C(CCC(=O)O)=C(CC3=C(CCC(=O)O[Si](C)(C)C)C(C)=C(CC4C(CC)=C(C)C(=O)N4[Si](C)(C)C)[NH]3)N2[Si](C)(C)C)N([Si](C)(C)C)C1=O4727.9Semi standard non polar33892256
Urobilinogen,4TMS,isomer #9C=CC1=C(C)C(CC2=C(C)C(CCC(=O)O)=C(CC3=C(CCC(=O)O[Si](C)(C)C)C(C)=C(CC4C(CC)=C(C)C(=O)N4[Si](C)(C)C)[NH]3)N2[Si](C)(C)C)N([Si](C)(C)C)C1=O4648.3Standard non polar33892256
Urobilinogen,4TMS,isomer #9C=CC1=C(C)C(CC2=C(C)C(CCC(=O)O)=C(CC3=C(CCC(=O)O[Si](C)(C)C)C(C)=C(CC4C(CC)=C(C)C(=O)N4[Si](C)(C)C)[NH]3)N2[Si](C)(C)C)N([Si](C)(C)C)C1=O5725.0Standard polar33892256
Urobilinogen,1TBDMS,isomer #1C=CC1=C(C)C(CC2=C(C)C(CCC(=O)O)=C(CC3=C(CCC(=O)O[Si](C)(C)C(C)(C)C)C(C)=C(CC4NC(=O)C(C)=C4CC)[NH]3)[NH]2)NC1=O5360.7Semi standard non polar33892256
Urobilinogen,1TBDMS,isomer #1C=CC1=C(C)C(CC2=C(C)C(CCC(=O)O)=C(CC3=C(CCC(=O)O[Si](C)(C)C(C)(C)C)C(C)=C(CC4NC(=O)C(C)=C4CC)[NH]3)[NH]2)NC1=O4773.3Standard non polar33892256
Urobilinogen,1TBDMS,isomer #1C=CC1=C(C)C(CC2=C(C)C(CCC(=O)O)=C(CC3=C(CCC(=O)O[Si](C)(C)C(C)(C)C)C(C)=C(CC4NC(=O)C(C)=C4CC)[NH]3)[NH]2)NC1=O7103.3Standard polar33892256
Urobilinogen,1TBDMS,isomer #2C=CC1=C(C)C(CC2=C(C)C(CCC(=O)O[Si](C)(C)C(C)(C)C)=C(CC3=C(CCC(=O)O)C(C)=C(CC4NC(=O)C(C)=C4CC)[NH]3)[NH]2)NC1=O5360.7Semi standard non polar33892256
Urobilinogen,1TBDMS,isomer #2C=CC1=C(C)C(CC2=C(C)C(CCC(=O)O[Si](C)(C)C(C)(C)C)=C(CC3=C(CCC(=O)O)C(C)=C(CC4NC(=O)C(C)=C4CC)[NH]3)[NH]2)NC1=O4773.1Standard non polar33892256
Urobilinogen,1TBDMS,isomer #2C=CC1=C(C)C(CC2=C(C)C(CCC(=O)O[Si](C)(C)C(C)(C)C)=C(CC3=C(CCC(=O)O)C(C)=C(CC4NC(=O)C(C)=C4CC)[NH]3)[NH]2)NC1=O7103.3Standard polar33892256
Urobilinogen,1TBDMS,isomer #3C=CC1=C(C)C(CC2=C(C)C(CCC(=O)O)=C(CC3=C(CCC(=O)O)C(C)=C(CC4C(CC)=C(C)C(=O)N4[Si](C)(C)C(C)(C)C)[NH]3)[NH]2)NC1=O5323.2Semi standard non polar33892256
Urobilinogen,1TBDMS,isomer #3C=CC1=C(C)C(CC2=C(C)C(CCC(=O)O)=C(CC3=C(CCC(=O)O)C(C)=C(CC4C(CC)=C(C)C(=O)N4[Si](C)(C)C(C)(C)C)[NH]3)[NH]2)NC1=O4726.2Standard non polar33892256
Urobilinogen,1TBDMS,isomer #3C=CC1=C(C)C(CC2=C(C)C(CCC(=O)O)=C(CC3=C(CCC(=O)O)C(C)=C(CC4C(CC)=C(C)C(=O)N4[Si](C)(C)C(C)(C)C)[NH]3)[NH]2)NC1=O6900.3Standard polar33892256
Urobilinogen,1TBDMS,isomer #4C=CC1=C(C)C(CC2=C(C)C(CCC(=O)O)=C(CC3=C(CCC(=O)O)C(C)=C(CC4NC(=O)C(C)=C4CC)[NH]3)[NH]2)N([Si](C)(C)C(C)(C)C)C1=O5319.1Semi standard non polar33892256
Urobilinogen,1TBDMS,isomer #4C=CC1=C(C)C(CC2=C(C)C(CCC(=O)O)=C(CC3=C(CCC(=O)O)C(C)=C(CC4NC(=O)C(C)=C4CC)[NH]3)[NH]2)N([Si](C)(C)C(C)(C)C)C1=O4717.1Standard non polar33892256
Urobilinogen,1TBDMS,isomer #4C=CC1=C(C)C(CC2=C(C)C(CCC(=O)O)=C(CC3=C(CCC(=O)O)C(C)=C(CC4NC(=O)C(C)=C4CC)[NH]3)[NH]2)N([Si](C)(C)C(C)(C)C)C1=O6724.7Standard polar33892256
Urobilinogen,1TBDMS,isomer #5C=CC1=C(C)C(CC2=C(C)C(CCC(=O)O)=C(CC3=C(CCC(=O)O)C(C)=C(CC4NC(=O)C(C)=C4CC)[NH]3)N2[Si](C)(C)C(C)(C)C)NC1=O5382.8Semi standard non polar33892256
Urobilinogen,1TBDMS,isomer #5C=CC1=C(C)C(CC2=C(C)C(CCC(=O)O)=C(CC3=C(CCC(=O)O)C(C)=C(CC4NC(=O)C(C)=C4CC)[NH]3)N2[Si](C)(C)C(C)(C)C)NC1=O4851.6Standard non polar33892256
Urobilinogen,1TBDMS,isomer #5C=CC1=C(C)C(CC2=C(C)C(CCC(=O)O)=C(CC3=C(CCC(=O)O)C(C)=C(CC4NC(=O)C(C)=C4CC)[NH]3)N2[Si](C)(C)C(C)(C)C)NC1=O7170.3Standard polar33892256
Urobilinogen,1TBDMS,isomer #6C=CC1=C(C)C(CC2=C(C)C(CCC(=O)O)=C(CC3=C(CCC(=O)O)C(C)=C(CC4NC(=O)C(C)=C4CC)N3[Si](C)(C)C(C)(C)C)[NH]2)NC1=O5389.6Semi standard non polar33892256
Urobilinogen,1TBDMS,isomer #6C=CC1=C(C)C(CC2=C(C)C(CCC(=O)O)=C(CC3=C(CCC(=O)O)C(C)=C(CC4NC(=O)C(C)=C4CC)N3[Si](C)(C)C(C)(C)C)[NH]2)NC1=O4850.3Standard non polar33892256
Urobilinogen,1TBDMS,isomer #6C=CC1=C(C)C(CC2=C(C)C(CCC(=O)O)=C(CC3=C(CCC(=O)O)C(C)=C(CC4NC(=O)C(C)=C4CC)N3[Si](C)(C)C(C)(C)C)[NH]2)NC1=O7171.7Standard polar33892256
Urobilinogen,2TBDMS,isomer #1C=CC1=C(C)C(CC2=C(C)C(CCC(=O)O[Si](C)(C)C(C)(C)C)=C(CC3=C(CCC(=O)O[Si](C)(C)C(C)(C)C)C(C)=C(CC4NC(=O)C(C)=C4CC)[NH]3)[NH]2)NC1=O5371.8Semi standard non polar33892256
Urobilinogen,2TBDMS,isomer #1C=CC1=C(C)C(CC2=C(C)C(CCC(=O)O[Si](C)(C)C(C)(C)C)=C(CC3=C(CCC(=O)O[Si](C)(C)C(C)(C)C)C(C)=C(CC4NC(=O)C(C)=C4CC)[NH]3)[NH]2)NC1=O4945.8Standard non polar33892256
Urobilinogen,2TBDMS,isomer #1C=CC1=C(C)C(CC2=C(C)C(CCC(=O)O[Si](C)(C)C(C)(C)C)=C(CC3=C(CCC(=O)O[Si](C)(C)C(C)(C)C)C(C)=C(CC4NC(=O)C(C)=C4CC)[NH]3)[NH]2)NC1=O6719.7Standard polar33892256
Urobilinogen,2TBDMS,isomer #10C=CC1=C(C)C(CC2=C(C)C(CCC(=O)O)=C(CC3=C(CCC(=O)O)C(C)=C(CC4C(CC)=C(C)C(=O)N4[Si](C)(C)C(C)(C)C)[NH]3)N2[Si](C)(C)C(C)(C)C)NC1=O5428.1Semi standard non polar33892256
Urobilinogen,2TBDMS,isomer #10C=CC1=C(C)C(CC2=C(C)C(CCC(=O)O)=C(CC3=C(CCC(=O)O)C(C)=C(CC4C(CC)=C(C)C(=O)N4[Si](C)(C)C(C)(C)C)[NH]3)N2[Si](C)(C)C(C)(C)C)NC1=O4972.4Standard non polar33892256
Urobilinogen,2TBDMS,isomer #10C=CC1=C(C)C(CC2=C(C)C(CCC(=O)O)=C(CC3=C(CCC(=O)O)C(C)=C(CC4C(CC)=C(C)C(=O)N4[Si](C)(C)C(C)(C)C)[NH]3)N2[Si](C)(C)C(C)(C)C)NC1=O6574.6Standard polar33892256
Urobilinogen,2TBDMS,isomer #11C=CC1=C(C)C(CC2=C(C)C(CCC(=O)O)=C(CC3=C(CCC(=O)O)C(C)=C(CC4C(CC)=C(C)C(=O)N4[Si](C)(C)C(C)(C)C)N3[Si](C)(C)C(C)(C)C)[NH]2)NC1=O5440.5Semi standard non polar33892256
Urobilinogen,2TBDMS,isomer #11C=CC1=C(C)C(CC2=C(C)C(CCC(=O)O)=C(CC3=C(CCC(=O)O)C(C)=C(CC4C(CC)=C(C)C(=O)N4[Si](C)(C)C(C)(C)C)N3[Si](C)(C)C(C)(C)C)[NH]2)NC1=O4975.0Standard non polar33892256
Urobilinogen,2TBDMS,isomer #11C=CC1=C(C)C(CC2=C(C)C(CCC(=O)O)=C(CC3=C(CCC(=O)O)C(C)=C(CC4C(CC)=C(C)C(=O)N4[Si](C)(C)C(C)(C)C)N3[Si](C)(C)C(C)(C)C)[NH]2)NC1=O6577.3Standard polar33892256
Urobilinogen,2TBDMS,isomer #12C=CC1=C(C)C(CC2=C(C)C(CCC(=O)O)=C(CC3=C(CCC(=O)O)C(C)=C(CC4C(CC)=C(C)C(=O)N4[Si](C)(C)C(C)(C)C)[NH]3)[NH]2)N([Si](C)(C)C(C)(C)C)C1=O5296.1Semi standard non polar33892256
Urobilinogen,2TBDMS,isomer #12C=CC1=C(C)C(CC2=C(C)C(CCC(=O)O)=C(CC3=C(CCC(=O)O)C(C)=C(CC4C(CC)=C(C)C(=O)N4[Si](C)(C)C(C)(C)C)[NH]3)[NH]2)N([Si](C)(C)C(C)(C)C)C1=O4874.1Standard non polar33892256
Urobilinogen,2TBDMS,isomer #12C=CC1=C(C)C(CC2=C(C)C(CCC(=O)O)=C(CC3=C(CCC(=O)O)C(C)=C(CC4C(CC)=C(C)C(=O)N4[Si](C)(C)C(C)(C)C)[NH]3)[NH]2)N([Si](C)(C)C(C)(C)C)C1=O6179.4Standard polar33892256
Urobilinogen,2TBDMS,isomer #13C=CC1=C(C)C(CC2=C(C)C(CCC(=O)O)=C(CC3=C(CCC(=O)O)C(C)=C(CC4NC(=O)C(C)=C4CC)[NH]3)N2[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)C1=O5420.9Semi standard non polar33892256
Urobilinogen,2TBDMS,isomer #13C=CC1=C(C)C(CC2=C(C)C(CCC(=O)O)=C(CC3=C(CCC(=O)O)C(C)=C(CC4NC(=O)C(C)=C4CC)[NH]3)N2[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)C1=O4971.5Standard non polar33892256
Urobilinogen,2TBDMS,isomer #13C=CC1=C(C)C(CC2=C(C)C(CCC(=O)O)=C(CC3=C(CCC(=O)O)C(C)=C(CC4NC(=O)C(C)=C4CC)[NH]3)N2[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)C1=O6442.3Standard polar33892256
Urobilinogen,2TBDMS,isomer #14C=CC1=C(C)C(CC2=C(C)C(CCC(=O)O)=C(CC3=C(CCC(=O)O)C(C)=C(CC4NC(=O)C(C)=C4CC)N3[Si](C)(C)C(C)(C)C)[NH]2)N([Si](C)(C)C(C)(C)C)C1=O5417.7Semi standard non polar33892256
Urobilinogen,2TBDMS,isomer #14C=CC1=C(C)C(CC2=C(C)C(CCC(=O)O)=C(CC3=C(CCC(=O)O)C(C)=C(CC4NC(=O)C(C)=C4CC)N3[Si](C)(C)C(C)(C)C)[NH]2)N([Si](C)(C)C(C)(C)C)C1=O4968.4Standard non polar33892256
Urobilinogen,2TBDMS,isomer #14C=CC1=C(C)C(CC2=C(C)C(CCC(=O)O)=C(CC3=C(CCC(=O)O)C(C)=C(CC4NC(=O)C(C)=C4CC)N3[Si](C)(C)C(C)(C)C)[NH]2)N([Si](C)(C)C(C)(C)C)C1=O6440.6Standard polar33892256
Urobilinogen,2TBDMS,isomer #15C=CC1=C(C)C(CC2=C(C)C(CCC(=O)O)=C(CC3=C(CCC(=O)O)C(C)=C(CC4NC(=O)C(C)=C4CC)N3[Si](C)(C)C(C)(C)C)N2[Si](C)(C)C(C)(C)C)NC1=O5494.4Semi standard non polar33892256
Urobilinogen,2TBDMS,isomer #15C=CC1=C(C)C(CC2=C(C)C(CCC(=O)O)=C(CC3=C(CCC(=O)O)C(C)=C(CC4NC(=O)C(C)=C4CC)N3[Si](C)(C)C(C)(C)C)N2[Si](C)(C)C(C)(C)C)NC1=O5095.5Standard non polar33892256
Urobilinogen,2TBDMS,isomer #15C=CC1=C(C)C(CC2=C(C)C(CCC(=O)O)=C(CC3=C(CCC(=O)O)C(C)=C(CC4NC(=O)C(C)=C4CC)N3[Si](C)(C)C(C)(C)C)N2[Si](C)(C)C(C)(C)C)NC1=O6826.0Standard polar33892256
Urobilinogen,2TBDMS,isomer #2C=CC1=C(C)C(CC2=C(C)C(CCC(=O)O)=C(CC3=C(CCC(=O)O[Si](C)(C)C(C)(C)C)C(C)=C(CC4NC(=O)C(C)=C4CC)[NH]3)N2[Si](C)(C)C(C)(C)C)NC1=O5432.8Semi standard non polar33892256
Urobilinogen,2TBDMS,isomer #2C=CC1=C(C)C(CC2=C(C)C(CCC(=O)O)=C(CC3=C(CCC(=O)O[Si](C)(C)C(C)(C)C)C(C)=C(CC4NC(=O)C(C)=C4CC)[NH]3)N2[Si](C)(C)C(C)(C)C)NC1=O5002.2Standard non polar33892256
Urobilinogen,2TBDMS,isomer #2C=CC1=C(C)C(CC2=C(C)C(CCC(=O)O)=C(CC3=C(CCC(=O)O[Si](C)(C)C(C)(C)C)C(C)=C(CC4NC(=O)C(C)=C4CC)[NH]3)N2[Si](C)(C)C(C)(C)C)NC1=O6772.9Standard polar33892256
Urobilinogen,2TBDMS,isomer #3C=CC1=C(C)C(CC2=C(C)C(CCC(=O)O)=C(CC3=C(CCC(=O)O[Si](C)(C)C(C)(C)C)C(C)=C(CC4NC(=O)C(C)=C4CC)N3[Si](C)(C)C(C)(C)C)[NH]2)NC1=O5433.7Semi standard non polar33892256
Urobilinogen,2TBDMS,isomer #3C=CC1=C(C)C(CC2=C(C)C(CCC(=O)O)=C(CC3=C(CCC(=O)O[Si](C)(C)C(C)(C)C)C(C)=C(CC4NC(=O)C(C)=C4CC)N3[Si](C)(C)C(C)(C)C)[NH]2)NC1=O5003.4Standard non polar33892256
Urobilinogen,2TBDMS,isomer #3C=CC1=C(C)C(CC2=C(C)C(CCC(=O)O)=C(CC3=C(CCC(=O)O[Si](C)(C)C(C)(C)C)C(C)=C(CC4NC(=O)C(C)=C4CC)N3[Si](C)(C)C(C)(C)C)[NH]2)NC1=O6766.0Standard polar33892256
Urobilinogen,2TBDMS,isomer #4C=CC1=C(C)C(CC2=C(C)C(CCC(=O)O)=C(CC3=C(CCC(=O)O[Si](C)(C)C(C)(C)C)C(C)=C(CC4C(CC)=C(C)C(=O)N4[Si](C)(C)C(C)(C)C)[NH]3)[NH]2)NC1=O5353.4Semi standard non polar33892256
Urobilinogen,2TBDMS,isomer #4C=CC1=C(C)C(CC2=C(C)C(CCC(=O)O)=C(CC3=C(CCC(=O)O[Si](C)(C)C(C)(C)C)C(C)=C(CC4C(CC)=C(C)C(=O)N4[Si](C)(C)C(C)(C)C)[NH]3)[NH]2)NC1=O4899.1Standard non polar33892256
Urobilinogen,2TBDMS,isomer #4C=CC1=C(C)C(CC2=C(C)C(CCC(=O)O)=C(CC3=C(CCC(=O)O[Si](C)(C)C(C)(C)C)C(C)=C(CC4C(CC)=C(C)C(=O)N4[Si](C)(C)C(C)(C)C)[NH]3)[NH]2)NC1=O6511.1Standard polar33892256
Urobilinogen,2TBDMS,isomer #5C=CC1=C(C)C(CC2=C(C)C(CCC(=O)O)=C(CC3=C(CCC(=O)O[Si](C)(C)C(C)(C)C)C(C)=C(CC4NC(=O)C(C)=C4CC)[NH]3)[NH]2)N([Si](C)(C)C(C)(C)C)C1=O5349.2Semi standard non polar33892256
Urobilinogen,2TBDMS,isomer #5C=CC1=C(C)C(CC2=C(C)C(CCC(=O)O)=C(CC3=C(CCC(=O)O[Si](C)(C)C(C)(C)C)C(C)=C(CC4NC(=O)C(C)=C4CC)[NH]3)[NH]2)N([Si](C)(C)C(C)(C)C)C1=O4890.4Standard non polar33892256
Urobilinogen,2TBDMS,isomer #5C=CC1=C(C)C(CC2=C(C)C(CCC(=O)O)=C(CC3=C(CCC(=O)O[Si](C)(C)C(C)(C)C)C(C)=C(CC4NC(=O)C(C)=C4CC)[NH]3)[NH]2)N([Si](C)(C)C(C)(C)C)C1=O6383.0Standard polar33892256
Urobilinogen,2TBDMS,isomer #6C=CC1=C(C)C(CC2=C(C)C(CCC(=O)O[Si](C)(C)C(C)(C)C)=C(CC3=C(CCC(=O)O)C(C)=C(CC4NC(=O)C(C)=C4CC)[NH]3)N2[Si](C)(C)C(C)(C)C)NC1=O5431.0Semi standard non polar33892256
Urobilinogen,2TBDMS,isomer #6C=CC1=C(C)C(CC2=C(C)C(CCC(=O)O[Si](C)(C)C(C)(C)C)=C(CC3=C(CCC(=O)O)C(C)=C(CC4NC(=O)C(C)=C4CC)[NH]3)N2[Si](C)(C)C(C)(C)C)NC1=O5002.6Standard non polar33892256
Urobilinogen,2TBDMS,isomer #6C=CC1=C(C)C(CC2=C(C)C(CCC(=O)O[Si](C)(C)C(C)(C)C)=C(CC3=C(CCC(=O)O)C(C)=C(CC4NC(=O)C(C)=C4CC)[NH]3)N2[Si](C)(C)C(C)(C)C)NC1=O6765.4Standard polar33892256
Urobilinogen,2TBDMS,isomer #7C=CC1=C(C)C(CC2=C(C)C(CCC(=O)O[Si](C)(C)C(C)(C)C)=C(CC3=C(CCC(=O)O)C(C)=C(CC4NC(=O)C(C)=C4CC)N3[Si](C)(C)C(C)(C)C)[NH]2)NC1=O5435.8Semi standard non polar33892256
Urobilinogen,2TBDMS,isomer #7C=CC1=C(C)C(CC2=C(C)C(CCC(=O)O[Si](C)(C)C(C)(C)C)=C(CC3=C(CCC(=O)O)C(C)=C(CC4NC(=O)C(C)=C4CC)N3[Si](C)(C)C(C)(C)C)[NH]2)NC1=O5002.5Standard non polar33892256
Urobilinogen,2TBDMS,isomer #7C=CC1=C(C)C(CC2=C(C)C(CCC(=O)O[Si](C)(C)C(C)(C)C)=C(CC3=C(CCC(=O)O)C(C)=C(CC4NC(=O)C(C)=C4CC)N3[Si](C)(C)C(C)(C)C)[NH]2)NC1=O6773.5Standard polar33892256
Urobilinogen,2TBDMS,isomer #8C=CC1=C(C)C(CC2=C(C)C(CCC(=O)O[Si](C)(C)C(C)(C)C)=C(CC3=C(CCC(=O)O)C(C)=C(CC4C(CC)=C(C)C(=O)N4[Si](C)(C)C(C)(C)C)[NH]3)[NH]2)NC1=O5354.1Semi standard non polar33892256
Urobilinogen,2TBDMS,isomer #8C=CC1=C(C)C(CC2=C(C)C(CCC(=O)O[Si](C)(C)C(C)(C)C)=C(CC3=C(CCC(=O)O)C(C)=C(CC4C(CC)=C(C)C(=O)N4[Si](C)(C)C(C)(C)C)[NH]3)[NH]2)NC1=O4899.2Standard non polar33892256
Urobilinogen,2TBDMS,isomer #8C=CC1=C(C)C(CC2=C(C)C(CCC(=O)O[Si](C)(C)C(C)(C)C)=C(CC3=C(CCC(=O)O)C(C)=C(CC4C(CC)=C(C)C(=O)N4[Si](C)(C)C(C)(C)C)[NH]3)[NH]2)NC1=O6511.1Standard polar33892256
Urobilinogen,2TBDMS,isomer #9C=CC1=C(C)C(CC2=C(C)C(CCC(=O)O[Si](C)(C)C(C)(C)C)=C(CC3=C(CCC(=O)O)C(C)=C(CC4NC(=O)C(C)=C4CC)[NH]3)[NH]2)N([Si](C)(C)C(C)(C)C)C1=O5348.8Semi standard non polar33892256
Urobilinogen,2TBDMS,isomer #9C=CC1=C(C)C(CC2=C(C)C(CCC(=O)O[Si](C)(C)C(C)(C)C)=C(CC3=C(CCC(=O)O)C(C)=C(CC4NC(=O)C(C)=C4CC)[NH]3)[NH]2)N([Si](C)(C)C(C)(C)C)C1=O4890.2Standard non polar33892256
Urobilinogen,2TBDMS,isomer #9C=CC1=C(C)C(CC2=C(C)C(CCC(=O)O[Si](C)(C)C(C)(C)C)=C(CC3=C(CCC(=O)O)C(C)=C(CC4NC(=O)C(C)=C4CC)[NH]3)[NH]2)N([Si](C)(C)C(C)(C)C)C1=O6383.0Standard polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Urobilinogen GC-MS (Non-derivatized) - 70eV, Positivesplash10-00di-5600190000-39b380b30d3296452a8a2017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Urobilinogen GC-MS (1 TMS) - 70eV, Positivesplash10-00di-7600019000-726abed506367aa18efc2017-10-06Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental LC-MS/MSLC-MS/MS Spectrum - Urobilinogen , positive-QTOFsplash10-0006-0009110000-22201ddfa15f4e8ab99f2017-09-14HMDB team, MONAView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Urobilinogen 10V, Positive-QTOFsplash10-00di-0000090000-e7d752494982063db0392015-09-15Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Urobilinogen 20V, Positive-QTOFsplash10-00dj-0200290000-a50512ce586c48b2dd772015-09-15Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Urobilinogen 40V, Positive-QTOFsplash10-00kr-2000920000-82cae0801f5ae06ee29d2015-09-15Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Urobilinogen 10V, Negative-QTOFsplash10-0079-0000090000-c473bc91332a49995cbb2015-09-15Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Urobilinogen 20V, Negative-QTOFsplash10-00ds-1100090000-63230997999368b5e2802015-09-15Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Urobilinogen 40V, Negative-QTOFsplash10-052f-9010220000-1e3be1cd0f823364b4812015-09-15Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Urobilinogen 10V, Positive-QTOFsplash10-0uk9-0000960000-020da40faedc9ba305fc2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Urobilinogen 20V, Positive-QTOFsplash10-0fk9-0210930000-047750634ae90193f5012021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Urobilinogen 40V, Positive-QTOFsplash10-001j-3712920000-c83ff79b31097b8c22892021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Urobilinogen 10V, Negative-QTOFsplash10-000i-0000290000-464cdd1459737f9024442021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Urobilinogen 20V, Negative-QTOFsplash10-0k9l-2310790000-058bc692c3cc849a48792021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Urobilinogen 40V, Negative-QTOFsplash10-0076-3970320000-c5bd97c9063dcb386cfd2021-09-25Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, H2O, predicted)2022-08-18Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, H2O, predicted)2022-08-18Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, H2O, predicted)2022-08-18Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, H2O, predicted)2022-08-18Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, H2O, predicted)2022-08-18Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, H2O, predicted)2022-08-18Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, H2O, predicted)2022-08-18Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, H2O, predicted)2022-08-18Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, H2O, predicted)2022-08-18Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, H2O, predicted)2022-08-18Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, H2O, predicted)2022-08-18Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, H2O, predicted)2022-08-18Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, H2O, predicted)2022-08-18Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, H2O, predicted)2022-08-18Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, H2O, predicted)2022-08-18Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, H2O, predicted)2022-08-18Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, H2O, predicted)2022-08-18Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, H2O, predicted)2022-08-18Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, H2O, predicted)2022-08-18Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, H2O, predicted)2022-08-18Wishart LabView Spectrum
Biological Properties
Cellular Locations
  • Membrane (predicted from logP)
Biospecimen Locations
  • Blood
  • Feces
  • Urine
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodExpected but not QuantifiedNot QuantifiedNot AvailableNot Available
Normal
      Not Available
 details
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Normal		 details
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Normal		 details
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)BothNormal details
UrineDetected and Quantified0.000-2.878 umol/mmol creatinineAdult (>18 years old)Both
Normal		 details
UrineDetected and Quantified0.00-2.88 umol/mmol creatinineAdult (>18 years old)BothNormal
    • David F. Putnam C...
 details
Abnormal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Crohn disease		 details
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Ulcerative colitis		 details
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Colorectal cancer		 details
Associated Disorders and Diseases
Disease References
Crohn's disease
  1. Azario I, Pievani A, Del Priore F, Antolini L, Santi L, Corsi A, Cardinale L, Sawamoto K, Kubaski F, Gentner B, Bernardo ME, Valsecchi MG, Riminucci M, Tomatsu S, Aiuti A, Biondi A, Serafini M: Neonatal umbilical cord blood transplantation halts skeletal disease progression in the murine model of MPS-I. Sci Rep. 2017 Aug 25;7(1):9473. doi: 10.1038/s41598-017-09958-9. [PubMed:28842642 ]
Ulcerative colitis
  1. Azario I, Pievani A, Del Priore F, Antolini L, Santi L, Corsi A, Cardinale L, Sawamoto K, Kubaski F, Gentner B, Bernardo ME, Valsecchi MG, Riminucci M, Tomatsu S, Aiuti A, Biondi A, Serafini M: Neonatal umbilical cord blood transplantation halts skeletal disease progression in the murine model of MPS-I. Sci Rep. 2017 Aug 25;7(1):9473. doi: 10.1038/s41598-017-09958-9. [PubMed:28842642 ]
Colorectal cancer
  1. Goedert JJ, Sampson JN, Moore SC, Xiao Q, Xiong X, Hayes RB, Ahn J, Shi J, Sinha R: Fecal metabolomics: assay performance and association with colorectal cancer. Carcinogenesis. 2014 Sep;35(9):2089-96. doi: 10.1093/carcin/bgu131. Epub 2014 Jul 18. [PubMed:25037050 ]
Associated OMIM IDs
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB023323
KNApSAcK IDNot Available
Chemspider ID389649
KEGG Compound IDC05791
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkUrobilinogen
METLIN ID7021
PubChem Compound440784
PDB IDNot Available
ChEBI ID4260
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceWatson, C. J.; Lowry, P. T. A further study of crystalline d-urobilin. Journal of Biological Chemistry (1956), 218 633-9.
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Binder L, Smith D, Kupka T, Nelson B, Glass B, Wainscott M, Haynes J: Failure of prediction of liver function test abnormalities with the urine urobilinogen and urine bilirubin assays. Arch Pathol Lab Med. 1989 Jan;113(1):73-6. [PubMed:2642693 ]

Enzymes

Enzyme Details
1. Beta-glucuronidase
General function:
Involved in hydrolase activity, hydrolyzing O-glycosyl compounds
Specific function:
Plays an important role in the degradation of dermatan and keratan sulfates.
Gene Name:
GUSB
Uniprot ID:
P08236
Molecular weight:
74731.46
Reactions
Bilirubin diglucuronide + Water + Reduced acceptor → Urobilinogen + D-Glucuronic acid + Acceptordetails