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Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References enzymes (2) Show 2 proteins XML

Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-06 15:16:49 UTC

Update Date

2022-03-07 02:51:34 UTC

HMDB ID

HMDB0014329

Secondary Accession Numbers

HMDB14329

Metabolite Identification

Common Name

Pentagastrin

Description

Pentagastrin is only found in individuals that have used or taken this drug. It is a synthetic pentapeptide that has effects like gastrin when given parenterally. It stimulates the secretion of gastric acid, pepsin, and intrinsic factor, and has been used as a diagnostic aid. [PubChem]The exact mechanism by which pentagastrin stimulates gastric acid, pepsin, and intrinsic factor secretion is unknown; however, since pentagastrin is an analogue of natural gastrin, it is believed that it excites the oxyntic cells of the stomach to secrete to their maximum capacity. Pentagastrin stimulates pancreatic secretion, especially when administered in large intramuscular doses. Pentagastrin also increases gastrointestinal motility by a direct effect on the intestinal smooth muscle. However, it delays gastric emptying time probably by stimulation of terminal antral contractions, which enhance retropulsion.

Structure

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

183
  Mrv0541 02231214302D          

 54 56  0  0  1  0            999 V2000
    6.8736    0.4439    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.1047   -1.9087    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6446   -0.2366    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8624    2.7300    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6558   -2.5227    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9917    1.6055    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5406    4.0246    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0552    2.5599    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6669   -4.8088    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3723   -3.4105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7465   -1.4647    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5922   -3.4770    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7082    0.7177    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9776   -5.1451    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2207    2.2861    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.3087   -4.3649    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8353    2.6263    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0412   -2.8629    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2339   -3.0331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0028   -0.6805    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9776   -3.8173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2975   -2.0788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8100   -0.5104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1970   -4.0687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4518   -0.0665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1571    1.3317    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1970   -4.8937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4591   -4.4812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0664    0.2738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3499    1.1616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4824   -3.6562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4135    2.1160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4770    3.0703    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.3994   -3.3069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4824   -5.3062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9504   -3.9209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9260    3.6843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7680   -4.0687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7680   -4.8937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7577   -3.7508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1824    4.4685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7989    1.7757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2843    3.2404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6313    5.0825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9896    4.6386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1300    1.2281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8877    5.8668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2459    5.4229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0252   -5.2527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1159   -4.1948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6949    6.0369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4742   -4.6386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8324   -5.0825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7688   -6.0369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 29  1  0  0  0  0
  1 46  1  0  0  0  0
  2 22  2  0  0  0  0
  3 25  2  0  0  0  0
  4 32  2  0  0  0  0
  5 34  2  0  0  0  0
  6 42  1  0  0  0  0
  7 43  2  0  0  0  0
  8 42  2  0  0  0  0
  9 50  1  0  0  0  0
  9 52  1  0  0  0  0
 10 50  2  0  0  0  0
 20 11  1  6  0  0  0
 11 22  1  0  0  0  0
 18 12  1  1  0  0  0
 12 34  1  0  0  0  0
 13 25  1  0  0  0  0
 26 13  1  1  0  0  0
 14 27  1  0  0  0  0
 14 28  1  0  0  0  0
 15 32  1  0  0  0  0
 33 15  1  1  0  0  0
 16 40  1  0  0  0  0
 16 50  1  0  0  0  0
 17 43  1  0  0  0  0
 18 19  1  0  0  0  0
 18 22  1  0  0  0  0
 19 21  1  0  0  0  0
 20 23  1  0  0  0  0
 20 25  1  0  0  0  0
 21 24  1  0  0  0  0
 21 28  2  0  0  0  0
 23 29  1  0  0  0  0
 24 27  1  0  0  0  0
 24 31  2  0  0  0  0
 26 30  1  0  0  0  0
 26 32  1  0  0  0  0
 27 35  2  0  0  0  0
 30 42  1  0  0  0  0
 31 38  1  0  0  0  0
 33 37  1  0  0  0  0
 33 43  1  0  0  0  0
 34 36  1  0  0  0  0
 35 39  1  0  0  0  0
 36 40  1  0  0  0  0
 37 41  1  0  0  0  0
 38 39  2  0  0  0  0
 41 44  2  0  0  0  0
 41 45  1  0  0  0  0
 44 47  1  0  0  0  0
 45 48  2  0  0  0  0
 47 51  2  0  0  0  0
 48 51  1  0  0  0  0
 49 52  1  0  0  0  0
 49 53  1  0  0  0  0
 49 54  1  0  0  0  0
M  END

HMDB0014329
     RDKit          3D
Pentagastrin
103105  0  0  0  0  0  0  0  0999 V2000
   -4.0523   -4.5808   -3.0994 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2102   -2.9808   -2.3209 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2360   -2.7669   -0.8293 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7416   -2.7919   -1.0893 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2664   -1.7052   -1.9860 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1273   -1.6698   -2.2784 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2279   -1.4492   -1.4408 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0758   -1.2756   -0.2163 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5904   -1.4019   -1.9987 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1513   -2.7112   -2.4180 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3359   -3.7106   -1.3689 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5439   -3.9194   -0.7270 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4156   -4.8680    0.2097 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1272   -5.3113    0.2137 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4795   -6.2663    0.9670 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1435   -6.4901    0.7178 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4578   -5.7898   -0.2533 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1205   -4.8512   -0.9836 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4621   -4.5823   -0.7760 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5198   -0.8452   -0.9925 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1452    0.3983   -1.1869 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8973    1.0515   -2.2520 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0888    1.0174   -0.2261 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5365    2.3712   -0.6529 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4537    2.9392    0.3036 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.6912    2.2920    0.5566 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0687    1.2389   -0.0017 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5588    2.8614    1.4934 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8081    2.3441    1.8405 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3685    3.2899    2.9136 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3726    3.2493    4.0755 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2837    4.6903    2.3440 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6753   -0.3910   -1.3479 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9473    0.1854   -0.4909 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8976    0.2385   -1.6959 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2636    1.5019   -1.0428 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.9693    2.6612   -2.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5247    2.6610   -2.3382 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0963    1.7868   -3.1309 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6476    3.5842   -1.8128 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7118    1.5649   -0.7366 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4777    0.9472   -1.5341 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1728    2.2732    0.3777 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6213    2.3146    0.6197 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.8785    1.2036    1.6144 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3144    1.1499    1.9229 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1523    0.4154    1.1189 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4873    0.3334    1.3978 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9932    0.9886    2.4869 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1874    1.7317    3.3123 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8165    1.8047    3.0105 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0542    3.6456    1.0339 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4124    3.9307    1.2714 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2504    4.6225    1.2046 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0087   -5.1486   -2.9129 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9790   -4.5209   -4.2087 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2524   -5.2140   -2.6681 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.5577   -1.8177   -0.3549 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.5789   -3.8136   -1.5623 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8397   -1.7095   -2.9442 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4628   -3.0896   -3.2413 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1090   -2.5393   -2.9755 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4558   -3.3829   -0.9607 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1694   -5.2172    0.8368 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0145   -6.8079    1.7169 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6069   -7.2191    1.2802 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6136   -6.0082   -0.4120 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6558   -4.2823   -1.7687 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6933   -1.3961   -0.1444 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9594    0.3777   -0.0142 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5656    1.1516    0.7693 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6454    3.0472   -0.7098 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0063    2.3830   -1.6614 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2269    3.8288    0.8231 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6631    1.3832    2.3415 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5364    2.3166    0.9868 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3777    2.9949    3.2179 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6645    2.4087    4.7366 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3834    3.0238    3.6314 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3242    4.1939    4.6263 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8430    5.4195    2.9684 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1825    4.9318    2.2783 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6750    4.7414    1.3132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5591   -0.1283   -2.3928 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5897    1.6477   -0.1984 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1949    3.6262   -1.5234 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6239    2.5849   -2.8866 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6475    4.5594   -2.0013 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5336    2.7535    1.0151 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1772    2.0001   -0.3058 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2615    1.3768    2.5290 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -8.7208   -0.1056    0.2450 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -9.1438    3.5806    0.6351 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6740    4.5025    2.0947 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
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 14 15  2  0
 15 16  1  0
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 17 18  1  0
 18 19  2  0
  9 20  1  0
 20 21  1  0
 21 22  2  0
 21 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
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M  END

183
  Mrv0541 02231214302D          

 54 56  0  0  1  0            999 V2000
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 49 53  1  0  0  0  0
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M  END
> <DATABASE_ID>
HMDB0014329

> <DATABASE_NAME>
hmdb

> <SMILES>
CSCC[C@H](NC(=O)[C@H](CC1=CNC2=CC=CC=C12)NC(=O)CCNC(=O)OCC(C)C)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](CC1=CC=CC=C1)C(N)=O

> <INCHI_IDENTIFIER>
InChI=1S/C37H49N7O9S/c1-22(2)21-53-37(52)39-15-13-31(45)41-29(18-24-20-40-26-12-8-7-11-25(24)26)35(50)42-27(14-16-54-3)34(49)44-30(19-32(46)47)36(51)43-28(33(38)48)17-23-9-5-4-6-10-23/h4-12,20,22,27-30,40H,13-19,21H2,1-3H3,(H2,38,48)(H,39,52)(H,41,45)(H,42,50)(H,43,51)(H,44,49)(H,46,47)/t27-,28-,29-,30-/m0/s1

> <INCHI_KEY>
ALXRNCVIQSDJAO-KRCBVYEFSA-N

> <FORMULA>
C37H49N7O9S

> <MOLECULAR_WEIGHT>
767.891

> <EXACT_MASS>
767.331246891

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_AVERAGE_POLARIZABILITY>
80.95967172062929

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3S)-3-{[(1S)-1-carbamoyl-2-phenylethyl]carbamoyl}-3-[(2S)-2-[(2S)-3-(1H-indol-3-yl)-2-(3-{[(2-methylpropoxy)carbonyl]amino}propanamido)propanamido]-4-(methylsulfanyl)butanamido]propanoic acid

> <ALOGPS_LOGP>
1.57

> <JCHEM_LOGP>
1.2399906879999985

> <ALOGPS_LOGS>
-5.40

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
11.773765030130772

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.996262069151544

> <JCHEM_POLAR_SURFACE_AREA>
250.91

> <JCHEM_REFRACTIVITY>
199.9748

> <JCHEM_ROTATABLE_BOND_COUNT>
23

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.09e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
peptavlon

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0014329
     RDKit          3D
Pentagastrin
103105  0  0  0  0  0  0  0  0999 V2000
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    9.6631    1.3832    2.3415 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5364    2.3166    0.9868 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3777    2.9949    3.2179 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6645    2.4087    4.7366 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3834    3.0238    3.6314 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3242    4.1939    4.6263 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8430    5.4195    2.9684 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1825    4.9318    2.2783 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6750    4.7414    1.3132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5591   -0.1283   -2.3928 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5897    1.6477   -0.1984 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1949    3.6262   -1.5234 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6239    2.5849   -2.8866 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6475    4.5594   -2.0013 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5336    2.7535    1.0151 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1772    2.0001   -0.3058 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2615    1.3768    2.5290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5361    0.2664    1.0895 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7208   -0.1056    0.2450 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1517   -0.2423    0.7723 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0625    0.9442    2.7454 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5492    2.2600    4.1760 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1925    2.3862    3.6599 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1438    3.5806    0.6351 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6740    4.5025    2.0947 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
  9 20  1  0
 20 21  1  0
 21 22  2  0
 21 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
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  5 33  1  0
 33 34  2  0
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 37 38  1  0
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 45 46  1  0
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 19 11  1  0
 51 46  1  0
 19 14  1  0
  1 55  1  0
  1 56  1  0
  1 57  1  0
  3 58  1  0
  3 59  1  0
  4 60  1  0
  4 61  1  0
  5 62  1  6
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  9 64  1  6
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 13 68  1  0
 15 69  1  0
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 23 75  1  0
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 29 79  1  0
 29 80  1  0
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 31 82  1  0
 31 83  1  0
 31 84  1  0
 32 85  1  0
 32 86  1  0
 32 87  1  0
 35 88  1  0
 36 89  1  1
 37 90  1  0
 37 91  1  0
 40 92  1  0
 43 93  1  0
 44 94  1  6
 45 95  1  0
 45 96  1  0
 47 97  1  0
 48 98  1  0
 49 99  1  0
 50100  1  0
 51101  1  0
 53102  1  0
 53103  1  0
M  END

HEADER    PROTEIN                                 23-FEB-12   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: 183                                               
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-FEB-12         0                                  
HETATM    1  S   UNK     0      12.831   0.829   0.000  0.00  0.00           S+0
HETATM    2  O   UNK     0      11.395  -3.563   0.000  0.00  0.00           O+0
HETATM    3  O   UNK     0       6.803  -0.442   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0       7.210   5.096   0.000  0.00  0.00           O+0
HETATM    5  O   UNK     0      12.424  -4.709   0.000  0.00  0.00           O+0
HETATM    6  O   UNK     0       3.718   2.997   0.000  0.00  0.00           O+0
HETATM    7  O   UNK     0      12.209   7.513   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0       5.703   4.778   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0      18.045  -8.976   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0      17.495  -6.366   0.000  0.00  0.00           O+0
HETATM   11  N   UNK     0       8.860  -2.734   0.000  0.00  0.00           N+0
HETATM   12  N   UNK     0      10.439  -6.490   0.000  0.00  0.00           N+0
HETATM   13  N   UNK     0       8.789   1.340   0.000  0.00  0.00           N+0
HETATM   14  N   UNK     0       7.425  -9.604   0.000  0.00  0.00           N+0
HETATM   15  N   UNK     0       9.745   4.267   0.000  0.00  0.00           N+0
HETATM   16  N   UNK     0      15.510  -8.148   0.000  0.00  0.00           N+0
HETATM   17  N   UNK     0      12.759   4.902   0.000  0.00  0.00           N+0
HETATM   18  C   UNK     0       9.410  -5.344   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       7.903  -5.662   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       9.339  -1.270   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       7.425  -7.126   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       9.889  -3.880   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      10.845  -0.953   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       5.968  -7.595   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       8.310  -0.124   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       7.760   2.486   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       5.968  -9.135   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       8.324  -8.365   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      11.324   0.511   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       6.253   2.168   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       4.634  -6.825   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       8.239   3.950   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      10.224   5.731   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      11.946  -6.173   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       4.634  -9.905   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      12.974  -7.319   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       9.195   6.877   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       3.300  -7.595   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       3.300  -9.135   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      14.481  -7.001   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       9.674   8.341   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       5.225   3.315   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      11.731   6.049   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       8.645   9.487   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      11.181   8.659   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      13.309   2.292   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       9.124  10.951   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      11.659  10.123   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      20.580  -9.805   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      17.016  -7.830   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      10.630  11.269   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      19.552  -8.659   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      22.087  -9.487   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      20.102 -11.269   0.000  0.00  0.00           C+0
CONECT    1   29   46                                                       
CONECT    2   22                                                            
CONECT    3   25                                                            
CONECT    4   32                                                            
CONECT    5   34                                                            
CONECT    6   42                                                            
CONECT    7   43                                                            
CONECT    8   42                                                            
CONECT    9   50   52                                                       
CONECT   10   50                                                            
CONECT   11   20   22                                                       
CONECT   12   18   34                                                       
CONECT   13   25   26                                                       
CONECT   14   27   28                                                       
CONECT   15   32   33                                                       
CONECT   16   40   50                                                       
CONECT   17   43                                                            
CONECT   18   12   19   22                                                  
CONECT   19   18   21                                                       
CONECT   20   11   23   25                                                  
CONECT   21   19   24   28                                                  
CONECT   22    2   11   18                                                  
CONECT   23   20   29                                                       
CONECT   24   21   27   31                                                  
CONECT   25    3   13   20                                                  
CONECT   26   13   30   32                                                  
CONECT   27   14   24   35                                                  
CONECT   28   14   21                                                       
CONECT   29    1   23                                                       
CONECT   30   26   42                                                       
CONECT   31   24   38                                                       
CONECT   32    4   15   26                                                  
CONECT   33   15   37   43                                                  
CONECT   34    5   12   36                                                  
CONECT   35   27   39                                                       
CONECT   36   34   40                                                       
CONECT   37   33   41                                                       
CONECT   38   31   39                                                       
CONECT   39   35   38                                                       
CONECT   40   16   36                                                       
CONECT   41   37   44   45                                                  
CONECT   42    6    8   30                                                  
CONECT   43    7   17   33                                                  
CONECT   44   41   47                                                       
CONECT   45   41   48                                                       
CONECT   46    1                                                            
CONECT   47   44   51                                                       
CONECT   48   45   51                                                       
CONECT   49   52   53   54                                                  
CONECT   50    9   10   16                                                  
CONECT   51   47   48                                                       
CONECT   52    9   49                                                       
CONECT   53   49                                                            
CONECT   54   49                                                            
MASTER        0    0    0    0    0    0    0    0   54    0  112    0
END

COMPND    HMDB0014329
HETATM    1  C1  UNL     1      -4.052  -4.581  -3.099  1.00  0.00           C  
HETATM    2  S1  UNL     1      -4.210  -2.981  -2.321  1.00  0.00           S  
HETATM    3  C2  UNL     1      -3.236  -2.767  -0.829  1.00  0.00           C  
HETATM    4  C3  UNL     1      -1.742  -2.792  -1.089  1.00  0.00           C  
HETATM    5  C4  UNL     1      -1.266  -1.705  -1.986  1.00  0.00           C  
HETATM    6  N1  UNL     1       0.127  -1.670  -2.278  1.00  0.00           N  
HETATM    7  C5  UNL     1       1.228  -1.449  -1.441  1.00  0.00           C  
HETATM    8  O1  UNL     1       1.076  -1.276  -0.216  1.00  0.00           O  
HETATM    9  C6  UNL     1       2.590  -1.402  -1.999  1.00  0.00           C  
HETATM   10  C7  UNL     1       3.151  -2.711  -2.418  1.00  0.00           C  
HETATM   11  C8  UNL     1       3.336  -3.711  -1.369  1.00  0.00           C  
HETATM   12  C9  UNL     1       4.544  -3.919  -0.727  1.00  0.00           C  
HETATM   13  N2  UNL     1       4.416  -4.868   0.210  1.00  0.00           N  
HETATM   14  C10 UNL     1       3.127  -5.311   0.214  1.00  0.00           C  
HETATM   15  C11 UNL     1       2.479  -6.266   0.967  1.00  0.00           C  
HETATM   16  C12 UNL     1       1.143  -6.490   0.718  1.00  0.00           C  
HETATM   17  C13 UNL     1       0.458  -5.790  -0.253  1.00  0.00           C  
HETATM   18  C14 UNL     1       1.121  -4.851  -0.984  1.00  0.00           C  
HETATM   19  C15 UNL     1       2.462  -4.582  -0.776  1.00  0.00           C  
HETATM   20  N3  UNL     1       3.520  -0.845  -0.993  1.00  0.00           N  
HETATM   21  C16 UNL     1       4.145   0.398  -1.187  1.00  0.00           C  
HETATM   22  O2  UNL     1       3.897   1.052  -2.252  1.00  0.00           O  
HETATM   23  C17 UNL     1       5.089   1.017  -0.226  1.00  0.00           C  
HETATM   24  C18 UNL     1       5.536   2.371  -0.653  1.00  0.00           C  
HETATM   25  N4  UNL     1       6.454   2.939   0.304  1.00  0.00           N  
HETATM   26  C19 UNL     1       7.691   2.292   0.557  1.00  0.00           C  
HETATM   27  O3  UNL     1       8.069   1.239  -0.002  1.00  0.00           O  
HETATM   28  O4  UNL     1       8.559   2.861   1.493  1.00  0.00           O  
HETATM   29  C20 UNL     1       9.808   2.344   1.840  1.00  0.00           C  
HETATM   30  C21 UNL     1      10.368   3.290   2.914  1.00  0.00           C  
HETATM   31  C22 UNL     1       9.373   3.249   4.076  1.00  0.00           C  
HETATM   32  C23 UNL     1      10.284   4.690   2.344  1.00  0.00           C  
HETATM   33  C24 UNL     1      -1.675  -0.391  -1.348  1.00  0.00           C  
HETATM   34  O5  UNL     1      -0.947   0.185  -0.491  1.00  0.00           O  
HETATM   35  N5  UNL     1      -2.898   0.238  -1.696  1.00  0.00           N  
HETATM   36  C25 UNL     1      -3.264   1.502  -1.043  1.00  0.00           C  
HETATM   37  C26 UNL     1      -2.969   2.661  -2.001  1.00  0.00           C  
HETATM   38  C27 UNL     1      -1.525   2.661  -2.338  1.00  0.00           C  
HETATM   39  O6  UNL     1      -1.096   1.787  -3.131  1.00  0.00           O  
HETATM   40  O7  UNL     1      -0.648   3.584  -1.813  1.00  0.00           O  
HETATM   41  C28 UNL     1      -4.712   1.565  -0.737  1.00  0.00           C  
HETATM   42  O8  UNL     1      -5.478   0.947  -1.534  1.00  0.00           O  
HETATM   43  N6  UNL     1      -5.173   2.273   0.378  1.00  0.00           N  
HETATM   44  C29 UNL     1      -6.621   2.315   0.620  1.00  0.00           C  
HETATM   45  C30 UNL     1      -6.879   1.204   1.614  1.00  0.00           C  
HETATM   46  C31 UNL     1      -8.314   1.150   1.923  1.00  0.00           C  
HETATM   47  C32 UNL     1      -9.152   0.415   1.119  1.00  0.00           C  
HETATM   48  C33 UNL     1     -10.487   0.333   1.398  1.00  0.00           C  
HETATM   49  C34 UNL     1     -10.993   0.989   2.487  1.00  0.00           C  
HETATM   50  C35 UNL     1     -10.187   1.732   3.312  1.00  0.00           C  
HETATM   51  C36 UNL     1      -8.816   1.805   3.010  1.00  0.00           C  
HETATM   52  C37 UNL     1      -7.054   3.646   1.034  1.00  0.00           C  
HETATM   53  N7  UNL     1      -8.412   3.931   1.271  1.00  0.00           N  
HETATM   54  O9  UNL     1      -6.250   4.623   1.205  1.00  0.00           O  
HETATM   55  H1  UNL     1      -5.009  -5.149  -2.913  1.00  0.00           H  
HETATM   56  H2  UNL     1      -3.979  -4.521  -4.209  1.00  0.00           H  
HETATM   57  H3  UNL     1      -3.252  -5.214  -2.668  1.00  0.00           H  
HETATM   58  H4  UNL     1      -3.498  -3.578  -0.122  1.00  0.00           H  
HETATM   59  H5  UNL     1      -3.558  -1.818  -0.355  1.00  0.00           H  
HETATM   60  H6  UNL     1      -1.220  -2.838  -0.114  1.00  0.00           H  
HETATM   61  H7  UNL     1      -1.579  -3.814  -1.562  1.00  0.00           H  
HETATM   62  H8  UNL     1      -1.840  -1.710  -2.944  1.00  0.00           H  
HETATM   63  H9  UNL     1       0.373  -1.840  -3.302  1.00  0.00           H  
HETATM   64  H10 UNL     1       2.579  -0.722  -2.881  1.00  0.00           H  
HETATM   65  H11 UNL     1       2.463  -3.090  -3.241  1.00  0.00           H  
HETATM   66  H12 UNL     1       4.109  -2.539  -2.976  1.00  0.00           H  
HETATM   67  H13 UNL     1       5.456  -3.383  -0.961  1.00  0.00           H  
HETATM   68  H14 UNL     1       5.169  -5.217   0.837  1.00  0.00           H  
HETATM   69  H15 UNL     1       3.014  -6.808   1.717  1.00  0.00           H  
HETATM   70  H16 UNL     1       0.607  -7.219   1.280  1.00  0.00           H  
HETATM   71  H17 UNL     1      -0.614  -6.008  -0.412  1.00  0.00           H  
HETATM   72  H18 UNL     1       0.656  -4.282  -1.769  1.00  0.00           H  
HETATM   73  H19 UNL     1       3.693  -1.396  -0.144  1.00  0.00           H  
HETATM   74  H20 UNL     1       5.959   0.378  -0.014  1.00  0.00           H  
HETATM   75  H21 UNL     1       4.566   1.152   0.769  1.00  0.00           H  
HETATM   76  H22 UNL     1       4.645   3.047  -0.710  1.00  0.00           H  
HETATM   77  H23 UNL     1       6.006   2.383  -1.661  1.00  0.00           H  
HETATM   78  H24 UNL     1       6.227   3.829   0.823  1.00  0.00           H  
HETATM   79  H25 UNL     1       9.663   1.383   2.342  1.00  0.00           H  
HETATM   80  H26 UNL     1      10.536   2.317   0.987  1.00  0.00           H  
HETATM   81  H27 UNL     1      11.378   2.995   3.218  1.00  0.00           H  
HETATM   82  H28 UNL     1       9.665   2.409   4.737  1.00  0.00           H  
HETATM   83  H29 UNL     1       8.383   3.024   3.631  1.00  0.00           H  
HETATM   84  H30 UNL     1       9.324   4.194   4.626  1.00  0.00           H  
HETATM   85  H31 UNL     1      10.843   5.419   2.968  1.00  0.00           H  
HETATM   86  H32 UNL     1       9.182   4.932   2.278  1.00  0.00           H  
HETATM   87  H33 UNL     1      10.675   4.741   1.313  1.00  0.00           H  
HETATM   88  H34 UNL     1      -3.559  -0.128  -2.393  1.00  0.00           H  
HETATM   89  H35 UNL     1      -2.590   1.648  -0.198  1.00  0.00           H  
HETATM   90  H36 UNL     1      -3.195   3.626  -1.523  1.00  0.00           H  
HETATM   91  H37 UNL     1      -3.624   2.585  -2.887  1.00  0.00           H  
HETATM   92  H38 UNL     1      -0.647   4.559  -2.001  1.00  0.00           H  
HETATM   93  H39 UNL     1      -4.534   2.754   1.015  1.00  0.00           H  
HETATM   94  H40 UNL     1      -7.177   2.000  -0.306  1.00  0.00           H  
HETATM   95  H41 UNL     1      -6.262   1.377   2.529  1.00  0.00           H  
HETATM   96  H42 UNL     1      -6.536   0.266   1.090  1.00  0.00           H  
HETATM   97  H43 UNL     1      -8.721  -0.106   0.245  1.00  0.00           H  
HETATM   98  H44 UNL     1     -11.152  -0.242   0.772  1.00  0.00           H  
HETATM   99  H45 UNL     1     -12.063   0.944   2.745  1.00  0.00           H  
HETATM  100  H46 UNL     1     -10.549   2.260   4.176  1.00  0.00           H  
HETATM  101  H47 UNL     1      -8.193   2.386   3.660  1.00  0.00           H  
HETATM  102  H48 UNL     1      -9.144   3.581   0.635  1.00  0.00           H  
HETATM  103  H49 UNL     1      -8.674   4.502   2.095  1.00  0.00           H  
CONECT    1    2   55   56   57
CONECT    2    3
CONECT    3    4   58   59
CONECT    4    5   60   61
CONECT    5    6   33   62
CONECT    6    7   63
CONECT    7    8    8    9
CONECT    9   10   20   64
CONECT   10   11   65   66
CONECT   11   12   12   19
CONECT   12   13   67
CONECT   13   14   68
CONECT   14   15   15   19
CONECT   15   16   69
CONECT   16   17   17   70
CONECT   17   18   71
CONECT   18   19   19   72
CONECT   20   21   73
CONECT   21   22   22   23
CONECT   23   24   74   75
CONECT   24   25   76   77
CONECT   25   26   78
CONECT   26   27   27   28
CONECT   28   29
CONECT   29   30   79   80
CONECT   30   31   32   81
CONECT   31   82   83   84
CONECT   32   85   86   87
CONECT   33   34   34   35
CONECT   35   36   88
CONECT   36   37   41   89
CONECT   37   38   90   91
CONECT   38   39   39   40
CONECT   40   92
CONECT   41   42   42   43
CONECT   43   44   93
CONECT   44   45   52   94
CONECT   45   46   95   96
CONECT   46   47   47   51
CONECT   47   48   97
CONECT   48   49   49   98
CONECT   49   50   99
CONECT   50   51   51  100
CONECT   51  101
CONECT   52   53   54   54
CONECT   53  102  103
END

HMDB0014329
     RDKit          3D
Pentagastrin
103105  0  0  0  0  0  0  0  0999 V2000
   -4.0523   -4.5808   -3.0994 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2102   -2.9808   -2.3209 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2360   -2.7669   -0.8293 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7416   -2.7919   -1.0893 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2664   -1.7052   -1.9860 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1273   -1.6698   -2.2784 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2279   -1.4492   -1.4408 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0758   -1.2756   -0.2163 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5904   -1.4019   -1.9987 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1513   -2.7112   -2.4180 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3359   -3.7106   -1.3689 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5439   -3.9194   -0.7270 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4156   -4.8680    0.2097 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1272   -5.3113    0.2137 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4795   -6.2663    0.9670 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1435   -6.4901    0.7178 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4578   -5.7898   -0.2533 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1205   -4.8512   -0.9836 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4621   -4.5823   -0.7760 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5198   -0.8452   -0.9925 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1452    0.3983   -1.1869 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8973    1.0515   -2.2520 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0888    1.0174   -0.2261 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5365    2.3712   -0.6529 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4537    2.9392    0.3036 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.6912    2.2920    0.5566 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0687    1.2389   -0.0017 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5588    2.8614    1.4934 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8081    2.3441    1.8405 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3685    3.2899    2.9136 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3726    3.2493    4.0755 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2837    4.6903    2.3440 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6753   -0.3910   -1.3479 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9473    0.1854   -0.4909 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8976    0.2385   -1.6959 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2636    1.5019   -1.0428 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.9693    2.6612   -2.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5247    2.6610   -2.3382 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0963    1.7868   -3.1309 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6476    3.5842   -1.8128 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7118    1.5649   -0.7366 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4777    0.9472   -1.5341 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1728    2.2732    0.3777 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6213    2.3146    0.6197 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.8785    1.2036    1.6144 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3144    1.1499    1.9229 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1523    0.4154    1.1189 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4873    0.3334    1.3978 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9932    0.9886    2.4869 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1874    1.7317    3.3123 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8165    1.8047    3.0105 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0542    3.6456    1.0339 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4124    3.9307    1.2714 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2504    4.6225    1.2046 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0087   -5.1486   -2.9129 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9790   -4.5209   -4.2087 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2524   -5.2140   -2.6681 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4977   -3.5780   -0.1221 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5577   -1.8177   -0.3549 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2201   -2.8379   -0.1142 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5789   -3.8136   -1.5623 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8397   -1.7095   -2.9442 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3731   -1.8398   -3.3023 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5789   -0.7217   -2.8810 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4628   -3.0896   -3.2413 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1090   -2.5393   -2.9755 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4558   -3.3829   -0.9607 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1694   -5.2172    0.8368 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0145   -6.8079    1.7169 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6069   -7.2191    1.2802 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6136   -6.0082   -0.4120 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6558   -4.2823   -1.7687 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6933   -1.3961   -0.1444 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9594    0.3777   -0.0142 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5656    1.1516    0.7693 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6454    3.0472   -0.7098 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0063    2.3830   -1.6614 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2269    3.8288    0.8231 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6631    1.3832    2.3415 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5364    2.3166    0.9868 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3777    2.9949    3.2179 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6645    2.4087    4.7366 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3834    3.0238    3.6314 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3242    4.1939    4.6263 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8430    5.4195    2.9684 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1825    4.9318    2.2783 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6750    4.7414    1.3132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5591   -0.1283   -2.3928 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5897    1.6477   -0.1984 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1949    3.6262   -1.5234 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6239    2.5849   -2.8866 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6475    4.5594   -2.0013 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5336    2.7535    1.0151 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1772    2.0001   -0.3058 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2615    1.3768    2.5290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5361    0.2664    1.0895 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7208   -0.1056    0.2450 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1517   -0.2423    0.7723 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0625    0.9442    2.7454 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5492    2.2600    4.1760 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1925    2.3862    3.6599 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1438    3.5806    0.6351 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6740    4.5025    2.0947 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
  9 20  1  0
 20 21  1  0
 21 22  2  0
 21 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 26 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 30 32  1  0
  5 33  1  0
 33 34  2  0
 33 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 38 40  1  0
 36 41  1  0
 41 42  2  0
 41 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  2  0
 47 48  1  0
 48 49  2  0
 49 50  1  0
 50 51  2  0
 44 52  1  0
 52 53  1  0
 52 54  2  0
 19 11  1  0
 51 46  1  0
 19 14  1  0
  1 55  1  0
  1 56  1  0
  1 57  1  0
  3 58  1  0
  3 59  1  0
  4 60  1  0
  4 61  1  0
  5 62  1  6
  6 63  1  0
  9 64  1  6
 10 65  1  0
 10 66  1  0
 12 67  1  0
 13 68  1  0
 15 69  1  0
 16 70  1  0
 17 71  1  0
 18 72  1  0
 20 73  1  0
 23 74  1  0
 23 75  1  0
 24 76  1  0
 24 77  1  0
 25 78  1  0
 29 79  1  0
 29 80  1  0
 30 81  1  0
 31 82  1  0
 31 83  1  0
 31 84  1  0
 32 85  1  0
 32 86  1  0
 32 87  1  0
 35 88  1  0
 36 89  1  1
 37 90  1  0
 37 91  1  0
 40 92  1  0
 43 93  1  0
 44 94  1  6
 45 95  1  0
 45 96  1  0
 47 97  1  0
 48 98  1  0
 49 99  1  0
 50100  1  0
 51101  1  0
 53102  1  0
 53103  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Peptavlon	Kegg
(3S)-3-{[(2S)-1-hydroxy-2-{[(2S)-1-hydroxy-2-[(1-hydroxy-3-{[hydroxy(2-methylpropoxy)methylidene]amino}propylidene)amino]-3-(1H-indol-3-yl)propylidene]amino}-4-(methylsulfanyl)butylidene]amino}-3-{[(1S)-1-(C-hydroxycarbonimidoyl)-2-phenylethyl]-C-hydroxycarbonimidoyl}propanoate	Generator
(3S)-3-{[(2S)-1-hydroxy-2-{[(2S)-1-hydroxy-2-[(1-hydroxy-3-{[hydroxy(2-methylpropoxy)methylidene]amino}propylidene)amino]-3-(1H-indol-3-yl)propylidene]amino}-4-(methylsulphanyl)butylidene]amino}-3-{[(1S)-1-(C-hydroxycarbonimidoyl)-2-phenylethyl]-C-hydroxycarbonimidoyl}propanoate	Generator
(3S)-3-{[(2S)-1-hydroxy-2-{[(2S)-1-hydroxy-2-[(1-hydroxy-3-{[hydroxy(2-methylpropoxy)methylidene]amino}propylidene)amino]-3-(1H-indol-3-yl)propylidene]amino}-4-(methylsulphanyl)butylidene]amino}-3-{[(1S)-1-(C-hydroxycarbonimidoyl)-2-phenylethyl]-C-hydroxycarbonimidoyl}propanoic acid	Generator

Chemical Formula

C₃₇H₄₉N₇O₉S

Average Molecular Weight

767.891

Monoisotopic Molecular Weight

767.331246891

IUPAC Name

(3S)-3-{[(1S)-1-carbamoyl-2-phenylethyl]carbamoyl}-3-[(2S)-2-[(2S)-3-(1H-indol-3-yl)-2-(3-{[(2-methylpropoxy)carbonyl]amino}propanamido)propanamido]-4-(methylsulfanyl)butanamido]propanoic acid

Traditional Name

peptavlon

CAS Registry Number

5534-95-2

SMILES

CSCC[C@H](NC(=O)[C@H](CC1=CNC2=CC=CC=C12)NC(=O)CCNC(=O)OCC(C)C)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](CC1=CC=CC=C1)C(N)=O

InChI Identifier

InChI=1S/C37H49N7O9S/c1-22(2)21-53-37(52)39-15-13-31(45)41-29(18-24-20-40-26-12-8-7-11-25(24)26)35(50)42-27(14-16-54-3)34(49)44-30(19-32(46)47)36(51)43-28(33(38)48)17-23-9-5-4-6-10-23/h4-12,20,22,27-30,40H,13-19,21H2,1-3H3,(H2,38,48)(H,39,52)(H,41,45)(H,42,50)(H,43,51)(H,44,49)(H,46,47)/t27-,28-,29-,30-/m0/s1

InChI Key

ALXRNCVIQSDJAO-KRCBVYEFSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as hybrid peptides. Hybrid peptides are compounds containing at least two different types of amino acids (alpha, beta, gamma, delta) linked to each other through a peptide bond.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Peptidomimetics

Sub Class

Hybrid peptides

Direct Parent

Hybrid peptides

Alternative Parents

Substituents

Hybrid peptide
Phenylalanine or derivatives
Aspartic acid or derivatives
Methionine or derivatives
N-acyl-alpha amino acid or derivatives
Alpha-amino acid amide
Triptan
Beta amino acid or derivatives
N-substituted-alpha-amino acid
Alpha-amino acid or derivatives
Amphetamine or derivatives
3-alkylindole
Indole or derivatives
Indole
Monocyclic benzene moiety
N-acyl-amine
Substituted pyrrole
Benzenoid
Fatty amide
Fatty acyl
Carbamic acid ester
Heteroaromatic compound
Pyrrole
Carboxamide group
Secondary carboxylic acid amide
Primary carboxylic acid amide
Carbonic acid derivative
Azacycle
Carboxylic acid derivative
Carboxylic acid
Organoheterocyclic compound
Dialkylthioether
Sulfenyl compound
Thioether
Monocarboxylic acid or derivatives
Organooxygen compound
Organic nitrogen compound
Organonitrogen compound
Organic oxide
Hydrocarbon derivative
Organosulfur compound
Carbonyl group
Organic oxygen compound
Organopnictogen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 21059682)

Excreta

Biofluid or Excreta

Urine (PMID: 21059682)

Cellular substructure

Cytoplasm (HMDB: HMDB0014329)
Membrane (HMDB: HMDB0014329)

Source

Exogenous

Exogenous (HMDB: HMDB0014329)

Process

Not Available

Role

Not Available

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	229 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	0.0031 g/L	Not Available
LogP	1.6	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.0031 g/L	ALOGPS
logP	1.57	ALOGPS
logP	1.24	ChemAxon
logS	-5.4	ALOGPS
pKa (Strongest Acidic)	4	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	8	ChemAxon
Polar Surface Area	250.91 Å²	ChemAxon
Rotatable Bond Count	23	ChemAxon
Refractivity	199.97 m³·mol⁻¹	ChemAxon
Polarizability	80.96 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M-2H]-	284.652	30932474
DeepCCS	[M+Na]+	259.111	30932474
AllCCS	[M+H]+	271.3	32859911
AllCCS	[M+H-H2O]+	271.3	32859911
AllCCS	[M+NH4]+	271.4	32859911
AllCCS	[M+Na]+	271.4	32859911
AllCCS	[M-H]-	235.6	32859911
AllCCS	[M+Na-2H]-	240.0	32859911
AllCCS	[M+HCOO]-	245.0	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.	5.83 minutes	32390414
Predicted by Siyang on May 30, 2022	16.1997 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	4.09 minutes	32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid	76.8 seconds	40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	3376.6 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	140.0 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	225.9 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	150.7 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	214.0 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	521.4 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	578.7 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	183.2 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	1373.4 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	726.2 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	1867.9 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	427.7 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	435.3 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	147.7 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	241.4 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	8.4 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Pentagastrin	CSCC[C@H](NC(=O)[C@H](CC1=CNC2=CC=CC=C12)NC(=O)CCNC(=O)OCC(C)C)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](CC1=CC=CC=C1)C(N)=O	6344.0	Standard polar	33892256
Pentagastrin	CSCC[C@H](NC(=O)[C@H](CC1=CNC2=CC=CC=C12)NC(=O)CCNC(=O)OCC(C)C)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](CC1=CC=CC=C1)C(N)=O	3956.0	Standard non polar	33892256
Pentagastrin	CSCC[C@H](NC(=O)[C@H](CC1=CNC2=CC=CC=C12)NC(=O)CCNC(=O)OCC(C)C)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](CC1=CC=CC=C1)C(N)=O	6701.3	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Pentagastrin GC-MS (Non-derivatized) - 70eV, Positive	splash10-0a4l-9201202100-03c7742e24e5d199231f	2017-11-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Pentagastrin GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Pentagastrin GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Pentagastrin GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Pentagastrin GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Pentagastrin GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Pentagastrin GC-MS (TMS_1_6) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Pentagastrin GC-MS (TMS_1_7) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Pentagastrin GC-MS (TMS_1_8) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Pentagastrin GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Pentagastrin GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Pentagastrin GC-MS (TBDMS_1_3) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Pentagastrin GC-MS (TBDMS_1_4) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Pentagastrin GC-MS (TBDMS_1_5) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Pentagastrin GC-MS (TBDMS_1_6) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Pentagastrin GC-MS (TBDMS_1_7) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Pentagastrin GC-MS (TBDMS_1_8) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pentagastrin 10V, Positive-QTOF	splash10-0pb9-6313234900-1123e718f80b46bdfaad	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pentagastrin 20V, Positive-QTOF	splash10-0a4i-9733121100-934fa32be6315d7ee109	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pentagastrin 40V, Positive-QTOF	splash10-0a4i-9854300000-12e21b9b9aa7ab4a9fd2	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pentagastrin 10V, Negative-QTOF	splash10-00ke-9210018500-b6b5e04da0538e923517	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pentagastrin 20V, Negative-QTOF	splash10-0005-9200012000-c048ac77ac2d9b40660b	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pentagastrin 40V, Negative-QTOF	splash10-0005-9300010000-19ca23c27c66ac77463c	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pentagastrin 10V, Positive-QTOF	splash10-0gb9-2202013900-dfa84834cea778845ca5	2021-09-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pentagastrin 20V, Positive-QTOF	splash10-0fsi-1574139000-c47111b8897c54a86e11	2021-09-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pentagastrin 40V, Positive-QTOF	splash10-0f6x-5921000000-dd508aea3573b284e440	2021-09-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pentagastrin 10V, Negative-QTOF	splash10-014i-1000024900-3a4fc6e1d904fae889ae	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pentagastrin 20V, Negative-QTOF	splash10-0006-6111089000-1c3587d9f9914b0d51c8	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pentagastrin 40V, Negative-QTOF	splash10-0k96-7251190000-cef0a8799ba4bf5d975b	2021-09-25	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
Membrane

Biospecimen Locations

Blood
Urine

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Expected but not Quantified	Not Quantified	Not Available	Not Available	Taking drug identified by DrugBank entry DB00183	21059682	details
Urine	Expected but not Quantified	Not Quantified	Not Available	Not Available	Taking drug identified by DrugBank entry DB00183	21059682	details

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

392037

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Pentagastrin

METLIN ID

Not Available

PubChem Compound

444007

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Weintraub HS, Rudolph A: Combination therapy for managing difficult-to-treat patients with stage 2 hypertension: focus on valsartan-based combinations. Am J Ther. 2011 Nov;18(6):e227-43. doi: 10.1097/MJT.0b013e3181da0437. [PubMed:20535014 ]

Enzymes

Enzyme Details

1. Cholinesterase

General function:: Involved in carboxylesterase activity
Specific function:: Esterase with broad substrate specificity. Contributes to the inactivation of the neurotransmitter acetylcholine. Can degrade neurotoxic organophosphate esters.
Gene Name:: BCHE
Uniprot ID:: P06276
Molecular weight:: 68417.575

References

Chernysheva SV, Iaremko EE: [Cholinergic and hormonal correlations in the regulation of the secretory function of the small intestine]. Fiziol Zh SSSR Im I M Sechenova. 1983 Jun;69(6):827-31. [PubMed:6873393 ]

Enzyme Details

2. Gastrin/cholecystokinin type B receptor

General function:: Involved in G-protein coupled receptor protein signaling pathway
Specific function:: Isoform 2 is constitutively activated and may regulate cancer cell proliferation via a gastrin-independent mechanism
Gene Name:: CCKBR
Uniprot ID:: P32239
Molecular weight:: 48418.5

References

Radu D, Ahlin A, Svanborg P, Lindefors N: Anxiogenic effects of the CCK(B) agonist pentagastrin in humans and dose-dependent increase in plasma C-peptide levels. Psychopharmacology (Berl). 2002 Jun;161(4):396-403. Epub 2002 Apr 17. [PubMed:12073167 ]
Khan S, Liberzon I, Abelson JL: Effect of repeat exposure on neuroendocrine and symptom responses to pentagastrin. Psychiatry Res. 2004 May 30;126(3):189-95. [PubMed:15157745 ]
Makovec F, Peris W, Revel L, Giovanetti R, Mennuni L, Rovati LC: Structure-antigastrin activity relationships of new (R)-4-benzamido-5-oxopentanoic acid derivatives. J Med Chem. 1992 Jan;35(1):28-38. [PubMed:1732532 ]
Singh P, Walker JP, Townsend CM Jr, Thompson JC: Role of gastrin and gastrin receptors on the growth of a transplantable mouse colon carcinoma (MC-26) in BALB/c mice. Cancer Res. 1986 Apr;46(4 Pt 1):1612-6. [PubMed:3004700 ]
Nishida A, Kobayashi-Uchida A, Akuzawa S, Takinami Y, Shishido T, Kamato T, Ito H, Yamano M, Yuki H, Nagakura Y, et al.: Gastrin receptor antagonist YM022 prevents hypersecretion after long-term acid suppression. Am J Physiol. 1995 Nov;269(5 Pt 1):G699-705. [PubMed:7491961 ]
Chen X, Ji ZL, Chen YZ: TTD: Therapeutic Target Database. Nucleic Acids Res. 2002 Jan 1;30(1):412-5. [PubMed:11752352 ]

Showing metabocard for Pentagastrin (HMDB0014329)

MOL for HMDB0014329 (Pentagastrin)

3D MOL for HMDB0014329 (Pentagastrin)

3D SDF for HMDB0014329 (Pentagastrin)

3D-SDF for HMDB0014329 (Pentagastrin)

PDB for HMDB0014329 (Pentagastrin)

3D PDB for HMDB0014329 (Pentagastrin)

SMILES for HMDB0014329 (Pentagastrin)

INCHI for HMDB0014329 (Pentagastrin)

Structure for HMDB0014329 (Pentagastrin)

3D Structure for HMDB0014329 (Pentagastrin)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra

Enzymes

References

References