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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2009-07-25 00:11:08 UTC

Update Date

2021-09-14 15:37:03 UTC

HMDB ID

HMDB0012987

Secondary Accession Numbers

HMDB12987

Metabolite Identification

Common Name

Kinetensin 4-8

Description

Kinetensin 4-8, also known as KT(4-8) or 4-8-kinetensin, belongs to the class of organic compounds known as peptides. Peptides are compounds containing an amide derived from two or more amino carboxylic acid molecules (the same or different) by formation of a covalent bond from the carbonyl carbon of one to the nitrogen atom of another. Based on a literature review very few articles have been published on Kinetensin 4-8.

Structure

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

            
  Mrv1652303102016482D          

 52 55  0  0  0  0            999 V2000
 9992.3113 9995.0808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9991.5962 9994.6698    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
 9990.8809 9995.0808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9991.5962 9993.8439    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 9990.8893 9993.4173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9990.1739 9993.8315    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9990.8893 9992.5915    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
 9991.6044 9992.1796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9992.3175 9992.5915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9993.0329 9992.1796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9993.7481 9992.5915    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 9994.4633 9992.1796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9994.4633 9991.3536    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 9995.1753 9992.5915    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 9990.1739 9992.1796    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 9992.3113 9995.9065    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9993.7112 9995.9996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9994.4263 9996.4145    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 9995.1424 9995.9996    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 9995.1424 9995.1735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9995.8568 9996.4145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9996.5713 9995.9996    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 9997.2877 9996.4145    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 9998.0021 9995.9996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9997.2877 9997.2404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.0021 9997.6513    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9996.5713 9997.6513    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9995.8568 9997.2404    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9992.9959 9996.4145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9989.4933 9995.1632    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 9988.8262 9994.6783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9989.0811 9993.8939    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 9989.9059 9993.8939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9990.1609 9994.6783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9993.6927 9995.1632    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 9993.0253 9994.6783    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 9993.2802 9993.8939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9994.1051 9993.8939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9994.3599 9994.6783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.1482 9997.2393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.4339 9997.6517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.7194 9997.2392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.7194 9996.4143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.4338 9996.0019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.1482 9996.4143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9997.2870 9994.7613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9996.5727 9995.1737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9995.8581 9994.7612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9995.8581 9993.9362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9996.5726 9993.5238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9997.2870 9993.9363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.0014 9993.5239    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 16  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  1  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  7  5  1  6  0  0  0
  7  8  1  0  0  0  0
  7 15  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 17 18  1  0  0  0  0
 17 29  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  6  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 28  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  6  0  0  0
 25 26  1  0  0  0  0
 25 27  2  0  0  0  0
 33 34  2  0  0  0  0
 35 39  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 30 31  2  0  0  0  0
 30 34  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
  3 34  1  0  0  0  0
 35 17  1  6  0  0  0
  1 36  1  0  0  0  0
 40 41  2  0  0  0  0
 41 42  1  0  0  0  0
 42 43  2  0  0  0  0
 43 44  1  0  0  0  0
 44 45  2  0  0  0  0
 45 40  1  0  0  0  0
 46 47  2  0  0  0  0
 47 48  1  0  0  0  0
 48 49  2  0  0  0  0
 49 50  1  0  0  0  0
 50 51  2  0  0  0  0
 51 46  1  0  0  0  0
 20 48  1  0  0  0  0
 24 43  1  0  0  0  0
 51 52  1  0  0  0  0
M  END

HMDB0012987
     RDKit          3D
Kinetensin 4-8
 98101  0  0  0  0  0  0  0  0999 V2000
   11.5175   -0.4905    0.7164 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.3777   -0.2280   -0.5587 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7516    1.0293   -1.0903 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.8371   -1.2451   -1.3871 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4542   -1.6800   -1.1060 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5534   -0.5382   -1.4496 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0981   -0.7521   -1.2468 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6655   -1.0641    0.1446 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2622   -2.2783    0.6051 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1903   -1.1672    0.2128 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6386   -2.1941    0.6543 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3968   -0.0939   -0.2231 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9145   -0.1447   -0.1609 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4757    0.8755    0.8108 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1390    0.5292    2.1222 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3507    0.9777    2.5496 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5755    0.4206    3.7774 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5125   -0.3498    4.0799 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6288   -0.2751    3.0473 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4223   -0.0422   -1.5110 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1463   -0.6799   -2.3938 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2827    0.6353   -2.0290 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9339    0.5184   -3.4514 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1159    1.6820   -3.7917 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2286    2.3859   -2.5306 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3371    1.4986   -1.4108 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7836    0.6867   -0.8356 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8120   -0.5495   -1.0486 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7991    1.2748   -0.0643 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8822    0.4443    0.4876 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6410    0.3165    1.9699 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6463   -0.4980    2.6620 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7068    0.0190    3.3682 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6443   -0.7812    4.0103 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5457   -2.1574    3.9638 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4583   -3.0019    4.5904 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4853   -2.6859    3.2577 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5539   -1.8960    2.6200 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1851    0.9628    0.0903 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1499    2.0847   -0.5700 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4651    0.4500    0.2967 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6796    1.1151   -0.1923 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.4706    0.1410   -1.0021 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7251    0.6692   -1.5435 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8856    0.5336   -0.8100 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0741    1.0322   -1.3009 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1011    1.6663   -2.5259 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9702    1.8199   -3.2838 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7896    1.3041   -2.7562 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4444    1.7624    0.8897 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0884    1.7294    2.0973 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6250    2.4644    0.6523 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9108    0.2528    1.3265 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8835    1.8723   -0.4939 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9006    1.1324   -2.1056 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3794   -1.6718   -2.1570 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.3815   -2.3188    1.6364 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.3720    0.7880    0.9919 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0121    1.6460    2.0231 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4150    0.5785    4.3499 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3651   -0.9357    4.9779 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8832    0.4684   -4.0572 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4257   -0.4572   -3.6319 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8155    1.3057   -4.3278 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6037    2.3953   -4.5132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3102    2.4898   -2.3739 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2655    3.3864   -2.5112 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7424    2.1694   -0.6311 H   0  0  0  0  0  0  0  0  0  0  0  0
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 24 76  1  0
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 25 78  1  0
 26 79  1  1
 29 80  1  0
 30 81  1  6
 31 82  1  0
 31 83  1  0
 33 84  1  0
 34 85  1  0
 36 86  1  0
 37 87  1  0
 38 88  1  0
 41 89  1  0
 42 90  1  6
 43 91  1  0
 43 92  1  0
 45 93  1  0
 46 94  1  0
 47 95  1  0
 48 96  1  0
 49 97  1  0
 52 98  1  0
M  END

            
  Mrv1652303102016482D          

 52 55  0  0  0  0            999 V2000
 9992.3113 9995.0808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9991.5962 9994.6698    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
 9990.8809 9995.0808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9991.5962 9993.8439    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 9990.8893 9993.4173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9990.1739 9993.8315    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9990.8893 9992.5915    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
 9991.6044 9992.1796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9992.3175 9992.5915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9993.0329 9992.1796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9993.7481 9992.5915    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 9994.4633 9992.1796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9994.4633 9991.3536    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 9995.1753 9992.5915    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 9990.1739 9992.1796    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 9992.3113 9995.9065    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9993.7112 9995.9996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9994.4263 9996.4145    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 9995.1424 9995.9996    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 9995.1424 9995.1735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9995.8568 9996.4145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9996.5713 9995.9996    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 9997.2877 9996.4145    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 9998.0021 9995.9996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9997.2877 9997.2404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.0021 9997.6513    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9996.5713 9997.6513    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9995.8568 9997.2404    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9992.9959 9996.4145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9989.4933 9995.1632    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 9988.8262 9994.6783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9989.0811 9993.8939    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 9989.9059 9993.8939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9990.1609 9994.6783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9993.6927 9995.1632    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 9993.0253 9994.6783    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 9993.2802 9993.8939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9994.1051 9993.8939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9994.3599 9994.6783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.1482 9997.2393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.4339 9997.6517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.7194 9997.2392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.7194 9996.4143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.4338 9996.0019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.1482 9996.4143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9997.2870 9994.7613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9996.5727 9995.1737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9995.8581 9994.7612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9995.8581 9993.9362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9996.5726 9993.5238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9997.2870 9993.9363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.0014 9993.5239    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 16  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  1  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  7  5  1  6  0  0  0
  7  8  1  0  0  0  0
  7 15  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 17 18  1  0  0  0  0
 17 29  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  6  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 28  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  6  0  0  0
 25 26  1  0  0  0  0
 25 27  2  0  0  0  0
 33 34  2  0  0  0  0
 35 39  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 30 31  2  0  0  0  0
 30 34  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
  3 34  1  0  0  0  0
 35 17  1  6  0  0  0
  1 36  1  0  0  0  0
 40 41  2  0  0  0  0
 41 42  1  0  0  0  0
 42 43  2  0  0  0  0
 43 44  1  0  0  0  0
 44 45  2  0  0  0  0
 45 40  1  0  0  0  0
 46 47  2  0  0  0  0
 47 48  1  0  0  0  0
 48 49  2  0  0  0  0
 49 50  1  0  0  0  0
 50 51  2  0  0  0  0
 51 46  1  0  0  0  0
 20 48  1  0  0  0  0
 24 43  1  0  0  0  0
 51 52  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0012987

> <DATABASE_NAME>
hmdb

> <SMILES>
N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CC1=CNC=N1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC1=CC=C(O)C=C1)C(=O)N[C@@H](CC1=CC=CC=C1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C35H46N10O7/c36-25(8-4-14-40-35(37)38)30(47)43-27(18-23-19-39-20-41-23)33(50)45-15-5-9-29(45)32(49)42-26(16-22-10-12-24(46)13-11-22)31(48)44-28(34(51)52)17-21-6-2-1-3-7-21/h1-3,6-7,10-13,19-20,25-29,46H,4-5,8-9,14-18,36H2,(H,39,41)(H,42,49)(H,43,47)(H,44,48)(H,51,52)(H4,37,38,40)/t25-,26-,27-,28-,29-/m0/s1

> <INCHI_KEY>
CCANVONJZOLPKG-ZIUUJSQJSA-N

> <FORMULA>
C35H46N10O7

> <MOLECULAR_WEIGHT>
718.816

> <EXACT_MASS>
718.355093861

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
98

> <JCHEM_AVERAGE_POLARIZABILITY>
73.21637933436256

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
10

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-[(2S)-2-{[(2S)-1-[(2S)-2-[(2S)-2-amino-5-carbamimidamidopentanamido]-3-(1H-imidazol-4-yl)propanoyl]pyrrolidin-2-yl]formamido}-3-(4-hydroxyphenyl)propanamido]-3-phenylpropanoic acid

> <ALOGPS_LOGP>
-1.31

> <JCHEM_LOGP>
-2.574752001450132

> <ALOGPS_LOGS>
-4.30

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
9.510098981181374

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.322796812563832

> <JCHEM_PKA_STRONGEST_BASIC>
11.856357386019733

> <JCHEM_POLAR_SURFACE_AREA>
281.74

> <JCHEM_REFRACTIVITY>
199.01669999999987

> <JCHEM_ROTATABLE_BOND_COUNT>
18

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.63e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-[(2S)-2-{[(2S)-1-[(2S)-2-[(2S)-2-amino-5-carbamimidamidopentanamido]-3-(1H-imidazol-4-yl)propanoyl]pyrrolidin-2-yl]formamido}-3-(4-hydroxyphenyl)propanamido]-3-phenylpropanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0012987
     RDKit          3D
Kinetensin 4-8
 98101  0  0  0  0  0  0  0  0999 V2000
   11.5175   -0.4905    0.7164 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.3777   -0.2280   -0.5587 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7516    1.0293   -1.0903 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.8371   -1.2451   -1.3871 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4542   -1.6800   -1.1060 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5534   -0.5382   -1.4496 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0981   -0.7521   -1.2468 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6655   -1.0641    0.1446 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2622   -2.2783    0.6051 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1903   -1.1672    0.2128 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6386   -2.1941    0.6543 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3968   -0.0939   -0.2231 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9145   -0.1447   -0.1609 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4757    0.8755    0.8108 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1390    0.5292    2.1222 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3507    0.9777    2.5496 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5755    0.4206    3.7774 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5125   -0.3498    4.0799 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6288   -0.2751    3.0473 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4223   -0.0422   -1.5110 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1463   -0.6799   -2.3938 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2827    0.6353   -2.0290 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9339    0.5184   -3.4514 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1159    1.6820   -3.7917 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2286    2.3859   -2.5306 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3371    1.4986   -1.4108 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7836    0.6867   -0.8356 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8120   -0.5495   -1.0486 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7991    1.2748   -0.0643 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8822    0.4443    0.4876 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6410    0.3165    1.9699 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6463   -0.4980    2.6620 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7068    0.0190    3.3682 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6443   -0.7812    4.0103 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5457   -2.1574    3.9638 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4583   -3.0019    4.5904 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4853   -2.6859    3.2577 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5539   -1.8960    2.6200 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1851    0.9628    0.0903 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1499    2.0847   -0.5700 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4651    0.4500    0.2967 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6796    1.1151   -0.1923 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.4706    0.1410   -1.0021 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7251    0.6692   -1.5435 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8856    0.5336   -0.8100 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0741    1.0322   -1.3009 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1011    1.6663   -2.5259 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9702    1.8199   -3.2838 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7896    1.3041   -2.7562 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4444    1.7624    0.8897 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0884    1.7294    2.0973 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6250    2.4644    0.6523 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9108    0.2528    1.3265 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8835    1.8723   -0.4939 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9006    1.1324   -2.1056 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3794   -1.6718   -2.1570 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2488   -2.5829   -1.6953 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4454   -1.8913   -0.0106 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8560    0.3823   -0.8781 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6993   -0.2664   -2.5378 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7233   -1.5772   -1.9180 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5548    0.1523   -1.6153 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9900   -0.2606    0.8671 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7283   -3.1200    0.2749 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3815   -2.3188    1.6364 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8137    0.7697   -0.6037 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6769   -1.1617    0.2839 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7535    1.9043    0.5640 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3720    0.7880    0.9919 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0121    1.6460    2.0231 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4150    0.5785    4.3499 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3651   -0.9357    4.9779 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8832    0.4684   -4.0572 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4257   -0.4572   -3.6319 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8155    1.3057   -4.3278 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6037    2.3953   -4.5132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3102    2.4898   -2.3739 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2655    3.3864   -2.5112 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7424    2.1694   -0.6311 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8074    2.2813    0.1288 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7556   -0.5784    0.0308 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6200   -0.1086    2.1195 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6964    1.3555    2.3809 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8028    1.0935    3.4253 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4746   -0.3608    4.5626 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2974   -3.3607    4.1582 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4070   -3.7802    3.2192 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7128   -2.3080    2.0604 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6403   -0.4438    0.7891 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3081    1.9323   -0.8578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7331   -0.7519   -0.3591 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8351   -0.2815   -1.8271 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9094    0.0411    0.1568 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0138    0.9403   -0.7328 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0408    2.0619   -2.9140 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9859    2.3253   -4.2612 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9085    1.4488   -3.3938 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6928    3.4713    0.6778 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 13 20  1  0
 20 21  2  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 27 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  2  0
 35 36  1  0
 35 37  1  0
 37 38  2  0
 30 39  1  0
 39 40  2  0
 39 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  2  0
 45 46  1  0
 46 47  2  0
 47 48  1  0
 48 49  2  0
 42 50  1  0
 50 51  2  0
 50 52  1  0
 19 15  1  0
 26 22  1  0
 38 32  1  0
 49 44  1  0
  1 53  1  0
  3 54  1  0
  3 55  1  0
  4 56  1  0
  5 57  1  0
  5 58  1  0
  6 59  1  0
  6 60  1  0
  7 61  1  0
  7 62  1  0
  8 63  1  1
  9 64  1  0
  9 65  1  0
 12 66  1  0
 13 67  1  1
 14 68  1  0
 14 69  1  0
 16 70  1  0
 17 71  1  0
 18 72  1  0
 23 73  1  0
 23 74  1  0
 24 75  1  0
 24 76  1  0
 25 77  1  0
 25 78  1  0
 26 79  1  1
 29 80  1  0
 30 81  1  6
 31 82  1  0
 31 83  1  0
 33 84  1  0
 34 85  1  0
 36 86  1  0
 37 87  1  0
 38 88  1  0
 41 89  1  0
 42 90  1  6
 43 91  1  0
 43 92  1  0
 45 93  1  0
 46 94  1  0
 47 95  1  0
 48 96  1  0
 49 97  1  0
 52 98  1  0
M  END

HEADER    PROTEIN                                 10-MAR-20   NONE
TITLE     NULL                                                        
COMPND    MOLECULE:                                                   
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   10-MAR-20         0                                  
HETATM    1  C   UNK     0    8652.3148657.484   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0    8650.9808656.717   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0    8649.6448657.484   0.000  0.00  0.00           C+0
HETATM    4  N   UNK     0    8650.9808655.175   0.000  0.00  0.00           N+0
HETATM    5  C   UNK     0    8649.6608654.379   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0    8648.3258655.152   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0    8649.6608652.837   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0    8650.9958652.069   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0    8652.3268652.837   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0    8653.6618652.069   0.000  0.00  0.00           C+0
HETATM   11  N   UNK     0    8654.9968652.837   0.000  0.00  0.00           N+0
HETATM   12  C   UNK     0    8656.3318652.069   0.000  0.00  0.00           C+0
HETATM   13  N   UNK     0    8656.3318650.527   0.000  0.00  0.00           N+0
HETATM   14  N   UNK     0    8657.6618652.837   0.000  0.00  0.00           N+0
HETATM   15  N   UNK     0    8648.3258652.069   0.000  0.00  0.00           N+0
HETATM   16  O   UNK     0    8652.3148659.025   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0    8654.9288659.199   0.000  0.00  0.00           C+0
HETATM   18  N   UNK     0    8656.2628659.974   0.000  0.00  0.00           N+0
HETATM   19  C   UNK     0    8657.5998659.199   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0    8657.5998657.657   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0    8658.9338659.974   0.000  0.00  0.00           C+0
HETATM   22  N   UNK     0    8660.2668659.199   0.000  0.00  0.00           N+0
HETATM   23  C   UNK     0    8661.6048659.974   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0    8662.9378659.199   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0    8661.6048661.515   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0    8662.9378662.282   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0    8660.2668662.282   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0    8658.9338661.515   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0    8653.5928659.974   0.000  0.00  0.00           O+0
HETATM   30  N   UNK     0    8647.0548657.638   0.000  0.00  0.00           N+0
HETATM   31  C   UNK     0    8645.8098656.733   0.000  0.00  0.00           C+0
HETATM   32  N   UNK     0    8646.2858655.269   0.000  0.00  0.00           N+0
HETATM   33  C   UNK     0    8647.8248655.269   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0    8648.3008656.733   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0    8654.8938657.638   0.000  0.00  0.00           C+0
HETATM   36  N   UNK     0    8653.6478656.733   0.000  0.00  0.00           N+0
HETATM   37  C   UNK     0    8654.1238655.269   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0    8655.6638655.269   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0    8656.1388656.733   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0    8666.9438661.513   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0    8665.6108662.283   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0    8664.2768661.513   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0    8664.2768659.973   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0    8665.6108659.204   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0    8666.9438659.973   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0    8661.6028656.888   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0    8660.2698657.658   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0    8658.9358656.888   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0    8658.9358655.348   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0    8660.2698654.578   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0    8661.6028655.348   0.000  0.00  0.00           C+0
HETATM   52  O   UNK     0    8662.9368654.578   0.000  0.00  0.00           O+0
CONECT    1    2   16   36                                                  
CONECT    2    1    3    4                                                  
CONECT    3    2   34                                                       
CONECT    4    2    5                                                       
CONECT    5    4    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8   15                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12                                                            
CONECT   15    7                                                            
CONECT   16    1                                                            
CONECT   17   18   29   35                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20   21                                                  
CONECT   20   19   48                                                       
CONECT   21   19   22   28                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24   25                                                  
CONECT   24   23   43                                                       
CONECT   25   23   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25                                                            
CONECT   28   21                                                            
CONECT   29   17                                                            
CONECT   30   31   34                                                       
CONECT   31   30   32                                                       
CONECT   32   31   33                                                       
CONECT   33   34   32                                                       
CONECT   34   33   30    3                                                  
CONECT   35   39   36   17                                                  
CONECT   36   35   37    1                                                  
CONECT   37   38   36                                                       
CONECT   38   37   39                                                       
CONECT   39   35   38                                                       
CONECT   40   41   45                                                       
CONECT   41   40   42                                                       
CONECT   42   41   43                                                       
CONECT   43   42   44   24                                                  
CONECT   44   43   45                                                       
CONECT   45   44   40                                                       
CONECT   46   47   51                                                       
CONECT   47   46   48                                                       
CONECT   48   47   49   20                                                  
CONECT   49   48   50                                                       
CONECT   50   49   51                                                       
CONECT   51   50   46   52                                                  
CONECT   52   51                                                            
MASTER        0    0    0    0    0    0    0    0   52    0  110    0
END

COMPND    HMDB0012987
HETATM    1  N1  UNL     1      11.517  -0.491   0.716  1.00  0.00           N  
HETATM    2  C1  UNL     1      11.378  -0.228  -0.559  1.00  0.00           C  
HETATM    3  N2  UNL     1      11.752   1.029  -1.090  1.00  0.00           N  
HETATM    4  N3  UNL     1      10.837  -1.245  -1.387  1.00  0.00           N  
HETATM    5  C2  UNL     1       9.454  -1.680  -1.106  1.00  0.00           C  
HETATM    6  C3  UNL     1       8.553  -0.538  -1.450  1.00  0.00           C  
HETATM    7  C4  UNL     1       7.098  -0.752  -1.247  1.00  0.00           C  
HETATM    8  C5  UNL     1       6.666  -1.064   0.145  1.00  0.00           C  
HETATM    9  N4  UNL     1       7.262  -2.278   0.605  1.00  0.00           N  
HETATM   10  C6  UNL     1       5.190  -1.167   0.213  1.00  0.00           C  
HETATM   11  O1  UNL     1       4.639  -2.194   0.654  1.00  0.00           O  
HETATM   12  N5  UNL     1       4.397  -0.094  -0.223  1.00  0.00           N  
HETATM   13  C7  UNL     1       2.915  -0.145  -0.161  1.00  0.00           C  
HETATM   14  C8  UNL     1       2.476   0.876   0.811  1.00  0.00           C  
HETATM   15  C9  UNL     1       3.139   0.529   2.122  1.00  0.00           C  
HETATM   16  C10 UNL     1       4.351   0.978   2.550  1.00  0.00           C  
HETATM   17  N6  UNL     1       4.576   0.421   3.777  1.00  0.00           N  
HETATM   18  C11 UNL     1       3.512  -0.350   4.080  1.00  0.00           C  
HETATM   19  N7  UNL     1       2.629  -0.275   3.047  1.00  0.00           N  
HETATM   20  C12 UNL     1       2.422  -0.042  -1.511  1.00  0.00           C  
HETATM   21  O2  UNL     1       3.146  -0.680  -2.394  1.00  0.00           O  
HETATM   22  N8  UNL     1       1.283   0.635  -2.029  1.00  0.00           N  
HETATM   23  C13 UNL     1       0.934   0.518  -3.451  1.00  0.00           C  
HETATM   24  C14 UNL     1       0.116   1.682  -3.792  1.00  0.00           C  
HETATM   25  C15 UNL     1      -0.229   2.386  -2.531  1.00  0.00           C  
HETATM   26  C16 UNL     1       0.337   1.499  -1.411  1.00  0.00           C  
HETATM   27  C17 UNL     1      -0.784   0.687  -0.836  1.00  0.00           C  
HETATM   28  O3  UNL     1      -0.812  -0.550  -1.049  1.00  0.00           O  
HETATM   29  N9  UNL     1      -1.799   1.275  -0.064  1.00  0.00           N  
HETATM   30  C18 UNL     1      -2.882   0.444   0.488  1.00  0.00           C  
HETATM   31  C19 UNL     1      -2.641   0.316   1.970  1.00  0.00           C  
HETATM   32  C20 UNL     1      -3.646  -0.498   2.662  1.00  0.00           C  
HETATM   33  C21 UNL     1      -4.707   0.019   3.368  1.00  0.00           C  
HETATM   34  C22 UNL     1      -5.644  -0.781   4.010  1.00  0.00           C  
HETATM   35  C23 UNL     1      -5.546  -2.157   3.964  1.00  0.00           C  
HETATM   36  O4  UNL     1      -6.458  -3.002   4.590  1.00  0.00           O  
HETATM   37  C24 UNL     1      -4.485  -2.686   3.258  1.00  0.00           C  
HETATM   38  C25 UNL     1      -3.554  -1.896   2.620  1.00  0.00           C  
HETATM   39  C26 UNL     1      -4.185   0.963   0.090  1.00  0.00           C  
HETATM   40  O5  UNL     1      -4.150   2.085  -0.570  1.00  0.00           O  
HETATM   41  N10 UNL     1      -5.465   0.450   0.297  1.00  0.00           N  
HETATM   42  C27 UNL     1      -6.680   1.115  -0.192  1.00  0.00           C  
HETATM   43  C28 UNL     1      -7.471   0.141  -1.002  1.00  0.00           C  
HETATM   44  C29 UNL     1      -8.725   0.669  -1.543  1.00  0.00           C  
HETATM   45  C30 UNL     1      -9.886   0.534  -0.810  1.00  0.00           C  
HETATM   46  C31 UNL     1     -11.074   1.032  -1.301  1.00  0.00           C  
HETATM   47  C32 UNL     1     -11.101   1.666  -2.526  1.00  0.00           C  
HETATM   48  C33 UNL     1      -9.970   1.820  -3.284  1.00  0.00           C  
HETATM   49  C34 UNL     1      -8.790   1.304  -2.756  1.00  0.00           C  
HETATM   50  C35 UNL     1      -7.444   1.762   0.890  1.00  0.00           C  
HETATM   51  O6  UNL     1      -7.088   1.729   2.097  1.00  0.00           O  
HETATM   52  O7  UNL     1      -8.625   2.464   0.652  1.00  0.00           O  
HETATM   53  H1  UNL     1      11.911   0.253   1.326  1.00  0.00           H  
HETATM   54  H2  UNL     1      11.883   1.872  -0.494  1.00  0.00           H  
HETATM   55  H3  UNL     1      11.901   1.132  -2.106  1.00  0.00           H  
HETATM   56  H4  UNL     1      11.379  -1.672  -2.157  1.00  0.00           H  
HETATM   57  H5  UNL     1       9.249  -2.583  -1.695  1.00  0.00           H  
HETATM   58  H6  UNL     1       9.445  -1.891  -0.011  1.00  0.00           H  
HETATM   59  H7  UNL     1       8.856   0.382  -0.878  1.00  0.00           H  
HETATM   60  H8  UNL     1       8.699  -0.266  -2.538  1.00  0.00           H  
HETATM   61  H9  UNL     1       6.723  -1.577  -1.918  1.00  0.00           H  
HETATM   62  H10 UNL     1       6.555   0.152  -1.615  1.00  0.00           H  
HETATM   63  H11 UNL     1       6.990  -0.261   0.867  1.00  0.00           H  
HETATM   64  H12 UNL     1       6.728  -3.120   0.275  1.00  0.00           H  
HETATM   65  H13 UNL     1       7.381  -2.319   1.636  1.00  0.00           H  
HETATM   66  H14 UNL     1       4.814   0.770  -0.604  1.00  0.00           H  
HETATM   67  H15 UNL     1       2.677  -1.162   0.284  1.00  0.00           H  
HETATM   68  H16 UNL     1       2.754   1.904   0.564  1.00  0.00           H  
HETATM   69  H17 UNL     1       1.372   0.788   0.992  1.00  0.00           H  
HETATM   70  H18 UNL     1       5.012   1.646   2.023  1.00  0.00           H  
HETATM   71  H19 UNL     1       5.415   0.578   4.350  1.00  0.00           H  
HETATM   72  H20 UNL     1       3.365  -0.936   4.978  1.00  0.00           H  
HETATM   73  H21 UNL     1       1.883   0.468  -4.057  1.00  0.00           H  
HETATM   74  H22 UNL     1       0.426  -0.457  -3.632  1.00  0.00           H  
HETATM   75  H23 UNL     1      -0.815   1.306  -4.328  1.00  0.00           H  
HETATM   76  H24 UNL     1       0.604   2.395  -4.513  1.00  0.00           H  
HETATM   77  H25 UNL     1      -1.310   2.490  -2.374  1.00  0.00           H  
HETATM   78  H26 UNL     1       0.266   3.386  -2.511  1.00  0.00           H  
HETATM   79  H27 UNL     1       0.742   2.169  -0.631  1.00  0.00           H  
HETATM   80  H28 UNL     1      -1.807   2.281   0.129  1.00  0.00           H  
HETATM   81  H29 UNL     1      -2.756  -0.578   0.031  1.00  0.00           H  
HETATM   82  H30 UNL     1      -1.620  -0.109   2.120  1.00  0.00           H  
HETATM   83  H31 UNL     1      -2.696   1.356   2.381  1.00  0.00           H  
HETATM   84  H32 UNL     1      -4.803   1.094   3.425  1.00  0.00           H  
HETATM   85  H33 UNL     1      -6.475  -0.361   4.563  1.00  0.00           H  
HETATM   86  H34 UNL     1      -7.297  -3.361   4.158  1.00  0.00           H  
HETATM   87  H35 UNL     1      -4.407  -3.780   3.219  1.00  0.00           H  
HETATM   88  H36 UNL     1      -2.713  -2.308   2.060  1.00  0.00           H  
HETATM   89  H37 UNL     1      -5.640  -0.444   0.789  1.00  0.00           H  
HETATM   90  H38 UNL     1      -6.308   1.932  -0.858  1.00  0.00           H  
HETATM   91  H39 UNL     1      -7.733  -0.752  -0.359  1.00  0.00           H  
HETATM   92  H40 UNL     1      -6.835  -0.282  -1.827  1.00  0.00           H  
HETATM   93  H41 UNL     1      -9.909   0.041   0.157  1.00  0.00           H  
HETATM   94  H42 UNL     1     -12.014   0.940  -0.733  1.00  0.00           H  
HETATM   95  H43 UNL     1     -12.041   2.062  -2.914  1.00  0.00           H  
HETATM   96  H44 UNL     1      -9.986   2.325  -4.261  1.00  0.00           H  
HETATM   97  H45 UNL     1      -7.908   1.449  -3.394  1.00  0.00           H  
HETATM   98  H46 UNL     1      -8.693   3.471   0.678  1.00  0.00           H  
CONECT    1    2    2   53
CONECT    2    3    4
CONECT    3   54   55
CONECT    4    5   56
CONECT    5    6   57   58
CONECT    6    7   59   60
CONECT    7    8   61   62
CONECT    8    9   10   63
CONECT    9   64   65
CONECT   10   11   11   12
CONECT   12   13   66
CONECT   13   14   20   67
CONECT   14   15   68   69
CONECT   15   16   16   19
CONECT   16   17   70
CONECT   17   18   71
CONECT   18   19   19   72
CONECT   20   21   21   22
CONECT   22   23   26
CONECT   23   24   73   74
CONECT   24   25   75   76
CONECT   25   26   77   78
CONECT   26   27   79
CONECT   27   28   28   29
CONECT   29   30   80
CONECT   30   31   39   81
CONECT   31   32   82   83
CONECT   32   33   33   38
CONECT   33   34   84
CONECT   34   35   35   85
CONECT   35   36   37
CONECT   36   86
CONECT   37   38   38   87
CONECT   38   88
CONECT   39   40   40   41
CONECT   41   42   89
CONECT   42   43   50   90
CONECT   43   44   91   92
CONECT   44   45   45   49
CONECT   45   46   93
CONECT   46   47   47   94
CONECT   47   48   95
CONECT   48   49   49   96
CONECT   49   97
CONECT   50   51   51   52
CONECT   52   98
END

HMDB0012987
     RDKit          3D
Kinetensin 4-8
 98101  0  0  0  0  0  0  0  0999 V2000
   11.5175   -0.4905    0.7164 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.3777   -0.2280   -0.5587 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7516    1.0293   -1.0903 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.8371   -1.2451   -1.3871 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4542   -1.6800   -1.1060 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5534   -0.5382   -1.4496 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0981   -0.7521   -1.2468 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6655   -1.0641    0.1446 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2622   -2.2783    0.6051 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1903   -1.1672    0.2128 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6386   -2.1941    0.6543 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3968   -0.0939   -0.2231 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9145   -0.1447   -0.1609 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4757    0.8755    0.8108 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1390    0.5292    2.1222 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3507    0.9777    2.5496 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5755    0.4206    3.7774 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5125   -0.3498    4.0799 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6288   -0.2751    3.0473 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4223   -0.0422   -1.5110 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1463   -0.6799   -2.3938 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2827    0.6353   -2.0290 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9339    0.5184   -3.4514 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1159    1.6820   -3.7917 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2286    2.3859   -2.5306 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3371    1.4986   -1.4108 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7836    0.6867   -0.8356 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8120   -0.5495   -1.0486 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7991    1.2748   -0.0643 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8822    0.4443    0.4876 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6410    0.3165    1.9699 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6463   -0.4980    2.6620 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7068    0.0190    3.3682 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6443   -0.7812    4.0103 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5457   -2.1574    3.9638 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4583   -3.0019    4.5904 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4853   -2.6859    3.2577 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5539   -1.8960    2.6200 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1851    0.9628    0.0903 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1499    2.0847   -0.5700 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4651    0.4500    0.2967 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6796    1.1151   -0.1923 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.4706    0.1410   -1.0021 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7251    0.6692   -1.5435 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8856    0.5336   -0.8100 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0741    1.0322   -1.3009 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1011    1.6663   -2.5259 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9702    1.8199   -3.2838 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7896    1.3041   -2.7562 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4444    1.7624    0.8897 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0884    1.7294    2.0973 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6250    2.4644    0.6523 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9108    0.2528    1.3265 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8835    1.8723   -0.4939 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9006    1.1324   -2.1056 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3794   -1.6718   -2.1570 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2488   -2.5829   -1.6953 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4454   -1.8913   -0.0106 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8560    0.3823   -0.8781 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6993   -0.2664   -2.5378 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7233   -1.5772   -1.9180 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5548    0.1523   -1.6153 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9900   -0.2606    0.8671 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7283   -3.1200    0.2749 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3815   -2.3188    1.6364 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8137    0.7697   -0.6037 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6769   -1.1617    0.2839 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7535    1.9043    0.5640 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3720    0.7880    0.9919 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0121    1.6460    2.0231 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4150    0.5785    4.3499 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3651   -0.9357    4.9779 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8832    0.4684   -4.0572 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4257   -0.4572   -3.6319 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8155    1.3057   -4.3278 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6037    2.3953   -4.5132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3102    2.4898   -2.3739 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2655    3.3864   -2.5112 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7424    2.1694   -0.6311 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8074    2.2813    0.1288 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7556   -0.5784    0.0308 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6200   -0.1086    2.1195 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6964    1.3555    2.3809 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8028    1.0935    3.4253 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4746   -0.3608    4.5626 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2974   -3.3607    4.1582 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4070   -3.7802    3.2192 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7128   -2.3080    2.0604 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6403   -0.4438    0.7891 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3081    1.9323   -0.8578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7331   -0.7519   -0.3591 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8351   -0.2815   -1.8271 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9094    0.0411    0.1568 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0138    0.9403   -0.7328 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0408    2.0619   -2.9140 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9859    2.3253   -4.2612 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9085    1.4488   -3.3938 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6928    3.4713    0.6778 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 13 20  1  0
 20 21  2  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 27 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  2  0
 35 36  1  0
 35 37  1  0
 37 38  2  0
 30 39  1  0
 39 40  2  0
 39 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  2  0
 45 46  1  0
 46 47  2  0
 47 48  1  0
 48 49  2  0
 42 50  1  0
 50 51  2  0
 50 52  1  0
 19 15  1  0
 26 22  1  0
 38 32  1  0
 49 44  1  0
  1 53  1  0
  3 54  1  0
  3 55  1  0
  4 56  1  0
  5 57  1  0
  5 58  1  0
  6 59  1  0
  6 60  1  0
  7 61  1  0
  7 62  1  0
  8 63  1  1
  9 64  1  0
  9 65  1  0
 12 66  1  0
 13 67  1  1
 14 68  1  0
 14 69  1  0
 16 70  1  0
 17 71  1  0
 18 72  1  0
 23 73  1  0
 23 74  1  0
 24 75  1  0
 24 76  1  0
 25 77  1  0
 25 78  1  0
 26 79  1  1
 29 80  1  0
 30 81  1  6
 31 82  1  0
 31 83  1  0
 33 84  1  0
 34 85  1  0
 36 86  1  0
 37 87  1  0
 38 88  1  0
 41 89  1  0
 42 90  1  6
 43 91  1  0
 43 92  1  0
 45 93  1  0
 46 94  1  0
 47 95  1  0
 48 96  1  0
 49 97  1  0
 52 98  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
(2S)-2-{[(2S)-2-({[(2S)-1-[(2S)-2-{[(2S)-2-amino-5-carbamimidamido-1-hydroxypentylidene]amino}-3-(1H-imidazol-5-yl)propanoyl]pyrrolidin-2-yl](hydroxy)methylidene}amino)-1-hydroxy-3-(4-hydroxyphenyl)propylidene]amino}-3-phenylpropanoate	HMDB
KT(4-8)	HMDB
4-8-Kinetensin	HMDB
L-Arginyl-L-histidyl-L-prolyl-L-tyrosyl-L-phenylalanine	HMDB

Chemical Formula

C₃₅H₄₆N₁₀O₇

Average Molecular Weight

718.816

Monoisotopic Molecular Weight

718.355093861

IUPAC Name

(2S)-2-[(2S)-2-{[(2S)-1-[(2S)-2-[(2S)-2-amino-5-carbamimidamidopentanamido]-3-(1H-imidazol-4-yl)propanoyl]pyrrolidin-2-yl]formamido}-3-(4-hydroxyphenyl)propanamido]-3-phenylpropanoic acid

Traditional Name

(2S)-2-[(2S)-2-{[(2S)-1-[(2S)-2-[(2S)-2-amino-5-carbamimidamidopentanamido]-3-(1H-imidazol-4-yl)propanoyl]pyrrolidin-2-yl]formamido}-3-(4-hydroxyphenyl)propanamido]-3-phenylpropanoic acid

CAS Registry Number

138482-58-3

SMILES

N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CC1=CNC=N1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC1=CC=C(O)C=C1)C(=O)N[C@@H](CC1=CC=CC=C1)C(O)=O

InChI Identifier

InChI=1S/C35H46N10O7/c36-25(8-4-14-40-35(37)38)30(47)43-27(18-23-19-39-20-41-23)33(50)45-15-5-9-29(45)32(49)42-26(16-22-10-12-24(46)13-11-22)31(48)44-28(34(51)52)17-21-6-2-1-3-7-21/h1-3,6-7,10-13,19-20,25-29,46H,4-5,8-9,14-18,36H2,(H,39,41)(H,42,49)(H,43,47)(H,44,48)(H,51,52)(H4,37,38,40)/t25-,26-,27-,28-,29-/m0/s1

InChI Key

CCANVONJZOLPKG-ZIUUJSQJSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as peptides. Peptides are compounds containing an amide derived from two or more amino carboxylic acid molecules (the same or different) by formation of a covalent bond from the carbonyl carbon of one to the nitrogen atom of another.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Peptides

Alternative Parents

Substituents

Alpha peptide
Phenylalanine or derivatives
Histidine or derivatives
N-acyl-alpha amino acid or derivatives
N-acyl-alpha-amino acid
Alpha-amino acid amide
3-phenylpropanoic-acid
Alpha-amino acid or derivatives
Amphetamine or derivatives
N-acylpyrrolidine
Imidazolyl carboxylic acid derivative
1-hydroxy-2-unsubstituted benzenoid
Phenol
Monocyclic benzene moiety
Benzenoid
Azole
Heteroaromatic compound
Pyrrolidine
Tertiary carboxylic acid amide
Imidazole
Guanidine
Amino acid or derivatives
Amino acid
Carboxamide group
Azacycle
Carboximidic acid
Carboximidic acid derivative
Organoheterocyclic compound
Carboxylic acid
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Carboximidamide
Monocarboxylic acid or derivatives
Organic oxide
Organopnictogen compound
Amine
Organic oxygen compound
Hydrocarbon derivative
Organic nitrogen compound
Imine
Primary aliphatic amine
Carbonyl group
Primary amine
Organooxygen compound
Organonitrogen compound
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Not Available

Not Available

Not Available

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.036 g/L	ALOGPS
logP	-1.3	ALOGPS
logP	-2.6	ChemAxon
logS	-4.3	ALOGPS
pKa (Strongest Acidic)	3.32	ChemAxon
pKa (Strongest Basic)	11.86	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	12	ChemAxon
Hydrogen Donor Count	10	ChemAxon
Polar Surface Area	281.74 Å²	ChemAxon
Rotatable Bond Count	18	ChemAxon
Refractivity	199.02 m³·mol⁻¹	ChemAxon
Polarizability	73.22 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	250.051	30932474
DeepCCS	[M-H]-	248.388	30932474
DeepCCS	[M-2H]-	282.421	30932474
DeepCCS	[M+Na]+	256.208	30932474
AllCCS	[M+H]+	255.6	32859911
AllCCS	[M+H-H2O]+	255.5	32859911
AllCCS	[M+NH4]+	255.8	32859911
AllCCS	[M+Na]+	255.8	32859911
AllCCS	[M-H]-	238.2	32859911
AllCCS	[M+Na-2H]-	241.9	32859911
AllCCS	[M+HCOO]-	246.2	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Kinetensin 4-8	N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CC1=CNC=N1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC1=CC=C(O)C=C1)C(=O)N[C@@H](CC1=CC=CC=C1)C(O)=O	5933.3	Standard polar	33892256
Kinetensin 4-8	N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CC1=CNC=N1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC1=CC=C(O)C=C1)C(=O)N[C@@H](CC1=CC=CC=C1)C(O)=O	4045.4	Standard non polar	33892256
Kinetensin 4-8	N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CC1=CNC=N1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC1=CC=C(O)C=C1)C(=O)N[C@@H](CC1=CC=CC=C1)C(O)=O	7171.2	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 - Kinetensin 4-8 GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Kinetensin 4-8 GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Kinetensin 4-8 GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Kinetensin 4-8 GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Kinetensin 4-8 GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Kinetensin 4-8 GC-MS (TMS_1_6) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Kinetensin 4-8 GC-MS (TMS_1_7) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Kinetensin 4-8 GC-MS (TMS_1_8) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Kinetensin 4-8 GC-MS (TMS_1_9) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Kinetensin 4-8 GC-MS (TMS_1_10) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Kinetensin 4-8 GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Kinetensin 4-8 GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Kinetensin 4-8 GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Kinetensin 4-8 GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Kinetensin 4-8 GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Kinetensin 4-8 GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Kinetensin 4-8 GC-MS (TMS_2_7) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Kinetensin 4-8 GC-MS (TMS_2_8) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Kinetensin 4-8 GC-MS (TMS_2_9) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Kinetensin 4-8 GC-MS (TMS_2_10) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Kinetensin 4-8 GC-MS (TMS_2_11) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Kinetensin 4-8 GC-MS (TMS_2_12) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Kinetensin 4-8 GC-MS (TMS_2_13) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Kinetensin 4-8 GC-MS (TMS_2_14) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Kinetensin 4-8 GC-MS (TMS_2_15) - 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 - Kinetensin 4-8 10V, Positive-QTOF	splash10-0v03-3913133800-b4e76d425156c69f7626	2019-02-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kinetensin 4-8 20V, Positive-QTOF	splash10-03fr-3922010000-6c42e882d253bad82a16	2019-02-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kinetensin 4-8 40V, Positive-QTOF	splash10-03di-9520000000-70b49dc9217a1ef51298	2019-02-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kinetensin 4-8 10V, Negative-QTOF	splash10-0690-1000029300-2a0d4522e2b8f5369b49	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kinetensin 4-8 20V, Negative-QTOF	splash10-0a4i-8403149100-70fc97488bc94d0517a6	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kinetensin 4-8 40V, Negative-QTOF	splash10-0a4l-9411011000-eaab30a3ad54e703d01d	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kinetensin 4-8 10V, Positive-QTOF	splash10-0gb9-0000051900-92ec6b4eee349442ee2d	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kinetensin 4-8 20V, Positive-QTOF	splash10-014i-1227694600-7fc191f669cb5ecdd4d1	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kinetensin 4-8 40V, Positive-QTOF	splash10-00dl-9800000100-ab91215584f4624f6333	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kinetensin 4-8 10V, Negative-QTOF	splash10-014i-0000000900-34e15b6b868813c146a3	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kinetensin 4-8 20V, Negative-QTOF	splash10-0600-2000049300-e15811ea3581bc9fc08f	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kinetensin 4-8 40V, Negative-QTOF	splash10-00dl-9307782100-4da2976694b4861533a6	2021-09-22	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

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

FDB029234

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

134159845

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

Not Available

Showing metabocard for Kinetensin 4-8 (HMDB0012987)

MOL for HMDB0012987 (Kinetensin 4-8)

3D MOL for HMDB0012987 (Kinetensin 4-8)

3D SDF for HMDB0012987 (Kinetensin 4-8)

3D-SDF for HMDB0012987 (Kinetensin 4-8)

PDB for HMDB0012987 (Kinetensin 4-8)

3D PDB for HMDB0012987 (Kinetensin 4-8)

SMILES for HMDB0012987 (Kinetensin 4-8)

INCHI for HMDB0012987 (Kinetensin 4-8)

Structure for HMDB0012987 (Kinetensin 4-8)

3D Structure for HMDB0012987 (Kinetensin 4-8)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra