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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2013-05-09 21:00:45 UTC

Update Date

2022-03-07 03:17:40 UTC

HMDB ID

HMDB0060168

Secondary Accession Numbers

HMDB60168

Metabolite Identification

Common Name

beta-Casomorphin (1-6)

Description

beta-Casomorphin (1-6) belongs to the class of organic compounds known as long-chain fatty acyl coas. These are acyl CoAs where the group acylated to the coenzyme A moiety is a long aliphatic chain of 13 to 21 carbon atoms. beta-Casomorphin (1-6) is a very strong basic compound (based on its pKa).

Structure

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


  Mrv0541 05091314002D          

 54 57  0  0  0  0            999 V2000
   -4.0505    0.6533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3360    1.8908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6653    3.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9508    3.5408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6653    2.3033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2565   -0.8618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0340   -3.9163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2364    3.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9508    1.8908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7045   -0.2487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2090   -3.9163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4592   -4.6747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9386   -4.3777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2876   -5.4817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1101   -5.1846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0505   -1.8217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7649   -1.4092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8440   -1.5762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2890   -3.1316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0176   -3.3157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4781    1.8908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3360    1.0658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2364    2.3033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1539   -4.1227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4970   -5.7367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5955   -2.7637    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.3360   -1.4092    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4781    1.0658    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9508   -0.5842    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9541   -3.1316    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.4794   -1.8217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6215    0.6533    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1926    0.6533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2364   -0.1717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6215   -0.1717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4240   -1.9567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6215   -1.8217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1695   -2.8767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3801   -3.0186    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3360   -0.5842    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2364    0.6533    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9071    1.0658    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0371   -1.4047    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6215   -2.6467    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6685   -6.5436    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4794   -2.6467    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1939   -1.4092    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1926   -0.1717    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4781   -0.5842    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9071   -0.5842    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3607   -1.7018    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9071   -1.4092    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5564   -3.4287    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9979   -2.0697    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  2  0  0  0  0
  5  3  1  0  0  0  0
  8  4  1  0  0  0  0
  9  5  2  0  0  0  0
 10  6  1  0  0  0  0
 11  7  1  0  0  0  0
 14 12  1  0  0  0  0
 15 13  2  0  0  0  0
 17 16  1  0  0  0  0
 18  6  1  0  0  0  0
 19  7  1  0  0  0  0
 22  1  1  0  0  0  0
 22  2  1  0  0  0  0
 23  8  2  0  0  0  0
 23  9  1  0  0  0  0
 23 21  1  0  0  0  0
 24 12  2  0  0  0  0
 24 13  1  0  0  0  0
 24 20  1  0  0  0  0
 25 14  2  0  0  0  0
 25 15  1  0  0  0  0
 26 20  1  0  0  0  0
 27 16  1  0  0  0  0
 28 21  1  0  0  0  0
 29 10  1  0  0  0  0
 30 11  1  0  0  0  0
 31 17  1  0  0  0  0
 32 22  1  0  0  0  0
 33 28  1  0  0  0  0
 29 34  1  1  0  0  0
 35 32  1  0  0  0  0
 36 26  1  0  0  0  0
 37 27  1  0  0  0  0
 30 38  1  6  0  0  0
 26 39  1  6  0  0  0
 27 40  1  6  0  0  0
 40 35  2  0  0  0  0
 28 41  1  6  0  0  0
 41 34  2  0  0  0  0
 32 42  1  1  0  0  0
 42 33  2  0  0  0  0
 43 18  1  0  0  0  0
 43 29  1  0  0  0  0
 43 36  1  0  0  0  0
 44 19  1  0  0  0  0
 44 30  1  0  0  0  0
 44 37  1  0  0  0  0
 45 25  1  0  0  0  0
 46 31  2  0  0  0  0
 47 31  1  0  0  0  0
 33 48  1  4  0  0  0
 34 49  1  4  0  0  0
 35 50  1  4  0  0  0
 51 36  2  0  0  0  0
 52 37  2  0  0  0  0
 53 38  2  0  0  0  0
 54 38  1  0  0  0  0
M  END

HMDB0060168
     RDKit          3D
beta-Casomorphin (1-6)
104107  0  0  0  0  0  0  0  0999 V2000
   -3.0029   -0.5502   -3.0767 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1268   -1.5077   -1.9444 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8426   -2.9257   -2.3033 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3403   -1.0850   -0.6991 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0088   -0.9420   -0.8611 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1707   -1.0493   -0.8851 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9508   -0.0184   -1.4635 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9328   -2.2129   -0.3431 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0048   -3.1803    0.3510 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6609   -4.3512    0.9298 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8576   -5.4587    0.1063 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4388   -6.5672    0.6538 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8457   -6.6593    1.9781 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6443   -5.5537    2.7811 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0601   -4.4319    2.2406 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0299   -1.8916    0.4943 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0987   -1.3031    0.1917 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3378   -0.8700   -1.0946 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1485   -1.0462    1.2010 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8530   -1.9068    2.4229 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6650   -3.1692    2.2093 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2683   -3.0089    0.8278 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4349   -1.5292    0.7682 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6351   -0.9454    0.3638 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5985   -1.7318    0.0337 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9605    0.4819    0.2615 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.8582    1.3096    0.5922 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5636    0.8265   -1.0940 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8974    2.2503   -1.2020 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1315    2.7070   -0.8286 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4291    4.0420   -0.9332 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4699    4.9150   -1.4185 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7617    6.2765   -1.5288 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2207    4.4880   -1.8021 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9656    3.1349   -1.6795 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0594    0.0810   -0.0693 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5057    0.6519    1.0484 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1237    0.4900   -0.5726 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9813    1.5740   -0.1559 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.0119    2.6674   -1.2076 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6813    3.2819   -1.4963 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0808    3.9409   -0.3170 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8998    4.4215   -0.4127 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6950    4.0888    0.9061 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3626    1.0337   -0.0208 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5945   -0.0739   -0.6213 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4041    1.6425    0.7045 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3514    2.8455    1.4971 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7257    3.4430    1.1764 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5881    2.2067    1.4875 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7829    1.1354    0.7612 C   0  0  1  0  0  0  0  0  0  0  0  0
   -9.2950    0.9965   -0.6148 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5755    1.3326   -1.5795 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5806    0.4893   -0.8067 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4635    0.3504   -2.7186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4862   -1.0111   -3.9492 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9890   -0.2135   -3.4606 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2050   -1.4754   -1.6073 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9707   -3.6282   -1.4605 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7952   -2.9838   -2.7164 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5093   -3.1976   -3.1550 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5394   -1.9566    0.0124 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6650    0.9511   -1.3634 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3811   -2.7522   -1.2441 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7889   -3.5245   -0.3839 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5837   -2.6853    1.1554 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5560   -5.4360   -0.9411 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6052   -7.4466    0.0394 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2936   -7.5548    2.3447 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9548   -5.6082    3.8137 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9060   -3.5691    2.8810 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0777   -0.2302   -1.3579 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2331    0.0100    1.4717 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7786   -2.1244    2.5231 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1673   -1.3959    3.3757 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4992   -3.2612    2.9361 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0178   -4.0618    2.2240 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2217   -3.5311    0.7964 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6172   -3.3411    0.0205 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7928    0.7383    0.9956 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1877    1.5283   -0.1461 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0501    2.0438    1.2925 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8373    0.5114   -1.8682 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4873    0.2442   -1.2832 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8787    2.0378   -0.4532 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4086    4.4419   -0.6434 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0848    6.9286   -1.8762 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4933    5.1698   -2.1728 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9564    2.8323   -1.9978 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2562    1.6038    1.1677 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6874    2.0261    0.8006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4552    2.2983   -2.1606 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6884    3.4635   -0.8624 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9599    2.5476   -1.9152 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8762    4.1039   -2.2468 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2136    4.9132    1.2038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5272    3.5125    1.2980 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3774    2.5039    2.5766 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9859    4.2777    1.8243 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7304    3.6658    0.0940 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5958    2.3330    1.0933 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5594    2.0705    2.5857 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7977    0.1993    1.3311 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3833    0.8965   -0.3278 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  2  3
  6  7  1  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
  8 16  1  0
 16 17  2  3
 17 18  1  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 24 26  1  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
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 50101  1  0
 50102  1  0
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 54104  1  0
M  END


  Mrv0541 05091314002D          

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 40 35  2  0  0  0  0
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 41 34  2  0  0  0  0
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 43 18  1  0  0  0  0
 43 29  1  0  0  0  0
 43 36  1  0  0  0  0
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 47 31  1  0  0  0  0
 33 48  1  4  0  0  0
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 53 38  2  0  0  0  0
 54 38  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0060168

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(C)[C@@H](N=C(O)[C@H](CC1=CC=CC=C1)N=C(O)[C@H]1CCCN1C(=O)[C@H](N)CC1=CC=C(O)C=C1)C(O)=N[C@@H](CCC(O)=O)C(=O)N1CCC[C@H]1C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C38H50N6O10/c1-22(2)32(35(50)40-27(16-17-31(46)47)37(52)44-19-7-11-30(44)38(53)54)42-33(48)28(21-23-8-4-3-5-9-23)41-34(49)29-10-6-18-43(29)36(51)26(39)20-24-12-14-25(45)15-13-24/h3-5,8-9,12-15,22,26-30,32,45H,6-7,10-11,16-21,39H2,1-2H3,(H,40,50)(H,41,49)(H,42,48)(H,46,47)(H,53,54)/t26-,27+,28+,29-,30+,32-/m1/s1

> <INCHI_KEY>
WUHXJZCLFYNVBB-QNLYJVETSA-N

> <FORMULA>
C38H50N6O10

> <MOLECULAR_WEIGHT>
750.8378

> <EXACT_MASS>
750.35884185

> <JCHEM_ACCEPTOR_COUNT>
14

> <JCHEM_AVERAGE_POLARIZABILITY>
76.80870670955584

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-1-[(2S)-2-{[(2R)-2-{[(2S)-2-({[(2R)-1-[(2R)-2-amino-3-(4-hydroxyphenyl)propanoyl]pyrrolidin-2-yl](hydroxy)methylidene}amino)-1-hydroxy-3-phenylpropylidene]amino}-1-hydroxy-3-methylbutylidene]amino}-4-carboxybutanoyl]pyrrolidine-2-carboxylic acid

> <ALOGPS_LOGP>
0.28

> <JCHEM_LOGP>
0.7425307771280423

> <ALOGPS_LOGS>
-4.49

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
3.888017594678687

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.0371220213368924

> <JCHEM_PKA_STRONGEST_BASIC>
8.025402146244037

> <JCHEM_POLAR_SURFACE_AREA>
259.23999999999995

> <JCHEM_REFRACTIVITY>
194.93250000000015

> <JCHEM_ROTATABLE_BOND_COUNT>
17

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.42e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-1-[(2S)-2-{[(2R)-2-{[(2S)-2-({[(2R)-1-[(2R)-2-amino-3-(4-hydroxyphenyl)propanoyl]pyrrolidin-2-yl](hydroxy)methylidene}amino)-1-hydroxy-3-phenylpropylidene]amino}-1-hydroxy-3-methylbutylidene]amino}-4-carboxybutanoyl]pyrrolidine-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0060168
     RDKit          3D
beta-Casomorphin (1-6)
104107  0  0  0  0  0  0  0  0999 V2000
   -3.0029   -0.5502   -3.0767 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1268   -1.5077   -1.9444 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.3403   -1.0850   -0.6991 C   0  0  1  0  0  0  0  0  0  0  0  0
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    4.0777   -0.2302   -1.3579 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2331    0.0100    1.4717 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7786   -2.1244    2.5231 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1673   -1.3959    3.3757 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4992   -3.2612    2.9361 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0178   -4.0618    2.2240 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2217   -3.5311    0.7964 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6172   -3.3411    0.0205 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7928    0.7383    0.9956 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1877    1.5283   -0.1461 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0501    2.0438    1.2925 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8373    0.5114   -1.8682 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4873    0.2442   -1.2832 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8787    2.0378   -0.4532 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4086    4.4419   -0.6434 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0848    6.9286   -1.8762 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4933    5.1698   -2.1728 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9564    2.8323   -1.9978 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2562    1.6038    1.1677 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6874    2.0261    0.8006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4552    2.2983   -2.1606 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6884    3.4635   -0.8624 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9599    2.5476   -1.9152 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8762    4.1039   -2.2468 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2136    4.9132    1.2038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5272    3.5125    1.2980 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3774    2.5039    2.5766 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9859    4.2777    1.8243 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7304    3.6658    0.0940 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5958    2.3330    1.0933 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5594    2.0705    2.5857 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7977    0.1993    1.3311 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3833    0.8965   -0.3278 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  2  3
  6  7  1  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
  8 16  1  0
 16 17  2  3
 17 18  1  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 24 26  1  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 32 34  1  0
 34 35  2  0
  4 36  1  0
 36 37  1  0
 36 38  2  3
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  2  0
 42 44  1  0
 39 45  1  0
 45 46  2  0
 45 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  2  0
 52 54  1  0
 15 10  1  0
 23 19  1  0
 35 29  1  0
 51 47  1  0
  1 55  1  0
  1 56  1  0
  1 57  1  0
  2 58  1  0
  3 59  1  0
  3 60  1  0
  3 61  1  0
  4 62  1  1
  7 63  1  0
  8 64  1  6
  9 65  1  0
  9 66  1  0
 11 67  1  0
 12 68  1  0
 13 69  1  0
 14 70  1  0
 15 71  1  0
 18 72  1  0
 19 73  1  1
 20 74  1  0
 20 75  1  0
 21 76  1  0
 21 77  1  0
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 26 80  1  1
 27 81  1  0
 27 82  1  0
 28 83  1  0
 28 84  1  0
 30 85  1  0
 31 86  1  0
 33 87  1  0
 34 88  1  0
 35 89  1  0
 37 90  1  0
 39 91  1  1
 40 92  1  0
 40 93  1  0
 41 94  1  0
 41 95  1  0
 44 96  1  0
 48 97  1  0
 48 98  1  0
 49 99  1  0
 49100  1  0
 50101  1  0
 50102  1  0
 51103  1  1
 54104  1  0
M  END

HEADER    PROTEIN                                 09-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   09-MAY-13         0                                  
HETATM    1  C   UNK     0      -7.561   1.219   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -6.227   3.529   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       3.109   5.839   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.775   6.609   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       3.109   4.299   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.212  -1.609   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -5.663  -7.310   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.441   5.839   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.775   3.529   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       3.182  -0.464   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -4.123  -7.310   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -0.857  -8.726   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.752  -8.172   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -0.537 -10.233   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.072  -9.678   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -7.561  -3.401   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -8.894  -2.631   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       3.442  -2.942   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -6.139  -5.846   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -0.033  -6.189   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -0.892   3.529   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -6.227   1.989   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       0.441   4.299   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       0.287  -7.696   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       0.928 -10.709   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       1.112  -5.159   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -6.227  -2.631   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -0.892   1.989   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       1.775  -1.091   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -3.648  -5.846   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0     -10.228  -3.401   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -4.893   1.219   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -2.226   1.219   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       0.441  -0.321   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -4.893  -0.321   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       0.791  -3.653   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      -4.893  -3.401   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      -2.183  -5.370   0.000  0.00  0.00           C+0
HETATM   39  N   UNK     0       2.576  -5.635   0.000  0.00  0.00           N+0
HETATM   40  N   UNK     0      -6.227  -1.091   0.000  0.00  0.00           N+0
HETATM   41  N   UNK     0       0.441   1.219   0.000  0.00  0.00           N+0
HETATM   42  N   UNK     0      -3.560   1.989   0.000  0.00  0.00           N+0
HETATM   43  N   UNK     0       1.936  -2.622   0.000  0.00  0.00           N+0
HETATM   44  N   UNK     0      -4.893  -4.941   0.000  0.00  0.00           N+0
HETATM   45  O   UNK     0       1.248 -12.215   0.000  0.00  0.00           O+0
HETATM   46  O   UNK     0     -10.228  -4.941   0.000  0.00  0.00           O+0
HETATM   47  O   UNK     0     -11.562  -2.631   0.000  0.00  0.00           O+0
HETATM   48  O   UNK     0      -2.226  -0.321   0.000  0.00  0.00           O+0
HETATM   49  O   UNK     0      -0.892  -1.091   0.000  0.00  0.00           O+0
HETATM   50  O   UNK     0      -3.560  -1.091   0.000  0.00  0.00           O+0
HETATM   51  O   UNK     0      -0.673  -3.177   0.000  0.00  0.00           O+0
HETATM   52  O   UNK     0      -3.560  -2.631   0.000  0.00  0.00           O+0
HETATM   53  O   UNK     0      -1.039  -6.400   0.000  0.00  0.00           O+0
HETATM   54  O   UNK     0      -1.863  -3.863   0.000  0.00  0.00           O+0
CONECT    1   22                                                            
CONECT    2   22                                                            
CONECT    3    4    5                                                       
CONECT    4    3    8                                                       
CONECT    5    3    9                                                       
CONECT    6   10   18                                                       
CONECT    7   11   19                                                       
CONECT    8    4   23                                                       
CONECT    9    5   23                                                       
CONECT   10    6   29                                                       
CONECT   11    7   30                                                       
CONECT   12   14   24                                                       
CONECT   13   15   24                                                       
CONECT   14   12   25                                                       
CONECT   15   13   25                                                       
CONECT   16   17   27                                                       
CONECT   17   16   31                                                       
CONECT   18    6   43                                                       
CONECT   19    7   44                                                       
CONECT   20   24   26                                                       
CONECT   21   23   28                                                       
CONECT   22    1    2   32                                                  
CONECT   23    8    9   21                                                  
CONECT   24   12   13   20                                                  
CONECT   25   14   15   45                                                  
CONECT   26   20   36   39                                                  
CONECT   27   16   37   40                                                  
CONECT   28   21   33   41                                                  
CONECT   29   10   34   43                                                  
CONECT   30   11   38   44                                                  
CONECT   31   17   46   47                                                  
CONECT   32   22   35   42                                                  
CONECT   33   28   42   48                                                  
CONECT   34   29   41   49                                                  
CONECT   35   32   40   50                                                  
CONECT   36   26   43   51                                                  
CONECT   37   27   44   52                                                  
CONECT   38   30   53   54                                                  
CONECT   39   26                                                            
CONECT   40   27   35                                                       
CONECT   41   28   34                                                       
CONECT   42   32   33                                                       
CONECT   43   18   29   36                                                  
CONECT   44   19   30   37                                                  
CONECT   45   25                                                            
CONECT   46   31                                                            
CONECT   47   31                                                            
CONECT   48   33                                                            
CONECT   49   34                                                            
CONECT   50   35                                                            
CONECT   51   36                                                            
CONECT   52   37                                                            
CONECT   53   38                                                            
CONECT   54   38                                                            
MASTER        0    0    0    0    0    0    0    0   54    0  114    0
END

COMPND    HMDB0060168
HETATM    1  C1  UNL     1      -3.003  -0.550  -3.077  1.00  0.00           C  
HETATM    2  C2  UNL     1      -3.127  -1.508  -1.944  1.00  0.00           C  
HETATM    3  C3  UNL     1      -2.843  -2.926  -2.303  1.00  0.00           C  
HETATM    4  C4  UNL     1      -2.340  -1.085  -0.699  1.00  0.00           C  
HETATM    5  N1  UNL     1      -1.009  -0.942  -0.861  1.00  0.00           N  
HETATM    6  C5  UNL     1       0.171  -1.049  -0.885  1.00  0.00           C  
HETATM    7  O1  UNL     1       0.951  -0.018  -1.463  1.00  0.00           O  
HETATM    8  C6  UNL     1       0.933  -2.213  -0.343  1.00  0.00           C  
HETATM    9  C7  UNL     1       0.005  -3.180   0.351  1.00  0.00           C  
HETATM   10  C8  UNL     1       0.661  -4.351   0.930  1.00  0.00           C  
HETATM   11  C9  UNL     1       0.858  -5.459   0.106  1.00  0.00           C  
HETATM   12  C10 UNL     1       1.439  -6.567   0.654  1.00  0.00           C  
HETATM   13  C11 UNL     1       1.846  -6.659   1.978  1.00  0.00           C  
HETATM   14  C12 UNL     1       1.644  -5.554   2.781  1.00  0.00           C  
HETATM   15  C13 UNL     1       1.060  -4.432   2.241  1.00  0.00           C  
HETATM   16  N2  UNL     1       2.030  -1.892   0.494  1.00  0.00           N  
HETATM   17  C14 UNL     1       3.099  -1.303   0.192  1.00  0.00           C  
HETATM   18  O2  UNL     1       3.338  -0.870  -1.095  1.00  0.00           O  
HETATM   19  C15 UNL     1       4.149  -1.046   1.201  1.00  0.00           C  
HETATM   20  C16 UNL     1       3.853  -1.907   2.423  1.00  0.00           C  
HETATM   21  C17 UNL     1       4.665  -3.169   2.209  1.00  0.00           C  
HETATM   22  C18 UNL     1       5.268  -3.009   0.828  1.00  0.00           C  
HETATM   23  N3  UNL     1       5.435  -1.529   0.768  1.00  0.00           N  
HETATM   24  C19 UNL     1       6.635  -0.945   0.364  1.00  0.00           C  
HETATM   25  O3  UNL     1       7.599  -1.732   0.034  1.00  0.00           O  
HETATM   26  C20 UNL     1       6.960   0.482   0.262  1.00  0.00           C  
HETATM   27  N4  UNL     1       5.858   1.310   0.592  1.00  0.00           N  
HETATM   28  C21 UNL     1       7.564   0.827  -1.094  1.00  0.00           C  
HETATM   29  C22 UNL     1       7.897   2.250  -1.202  1.00  0.00           C  
HETATM   30  C23 UNL     1       9.132   2.707  -0.829  1.00  0.00           C  
HETATM   31  C24 UNL     1       9.429   4.042  -0.933  1.00  0.00           C  
HETATM   32  C25 UNL     1       8.470   4.915  -1.419  1.00  0.00           C  
HETATM   33  O4  UNL     1       8.762   6.277  -1.529  1.00  0.00           O  
HETATM   34  C26 UNL     1       7.221   4.488  -1.802  1.00  0.00           C  
HETATM   35  C27 UNL     1       6.966   3.135  -1.679  1.00  0.00           C  
HETATM   36  C28 UNL     1      -3.059   0.081  -0.069  1.00  0.00           C  
HETATM   37  O5  UNL     1      -2.506   0.652   1.048  1.00  0.00           O  
HETATM   38  N5  UNL     1      -4.124   0.490  -0.573  1.00  0.00           N  
HETATM   39  C29 UNL     1      -4.981   1.574  -0.156  1.00  0.00           C  
HETATM   40  C30 UNL     1      -5.012   2.667  -1.208  1.00  0.00           C  
HETATM   41  C31 UNL     1      -3.681   3.282  -1.496  1.00  0.00           C  
HETATM   42  C32 UNL     1      -3.081   3.941  -0.317  1.00  0.00           C  
HETATM   43  O6  UNL     1      -1.900   4.421  -0.413  1.00  0.00           O  
HETATM   44  O7  UNL     1      -3.695   4.089   0.906  1.00  0.00           O  
HETATM   45  C33 UNL     1      -6.363   1.034  -0.021  1.00  0.00           C  
HETATM   46  O8  UNL     1      -6.594  -0.074  -0.621  1.00  0.00           O  
HETATM   47  N6  UNL     1      -7.404   1.643   0.705  1.00  0.00           N  
HETATM   48  C34 UNL     1      -7.351   2.845   1.497  1.00  0.00           C  
HETATM   49  C35 UNL     1      -8.726   3.443   1.176  1.00  0.00           C  
HETATM   50  C36 UNL     1      -9.588   2.207   1.487  1.00  0.00           C  
HETATM   51  C37 UNL     1      -8.783   1.135   0.761  1.00  0.00           C  
HETATM   52  C38 UNL     1      -9.295   0.997  -0.615  1.00  0.00           C  
HETATM   53  O9  UNL     1      -8.575   1.333  -1.579  1.00  0.00           O  
HETATM   54  O10 UNL     1     -10.581   0.489  -0.807  1.00  0.00           O  
HETATM   55  H1  UNL     1      -2.463   0.350  -2.719  1.00  0.00           H  
HETATM   56  H2  UNL     1      -2.486  -1.011  -3.949  1.00  0.00           H  
HETATM   57  H3  UNL     1      -3.989  -0.213  -3.461  1.00  0.00           H  
HETATM   58  H4  UNL     1      -4.205  -1.475  -1.607  1.00  0.00           H  
HETATM   59  H5  UNL     1      -2.971  -3.628  -1.460  1.00  0.00           H  
HETATM   60  H6  UNL     1      -1.795  -2.984  -2.716  1.00  0.00           H  
HETATM   61  H7  UNL     1      -3.509  -3.198  -3.155  1.00  0.00           H  
HETATM   62  H8  UNL     1      -2.539  -1.957   0.012  1.00  0.00           H  
HETATM   63  H9  UNL     1       0.665   0.951  -1.363  1.00  0.00           H  
HETATM   64  H10 UNL     1       1.381  -2.752  -1.244  1.00  0.00           H  
HETATM   65  H11 UNL     1      -0.789  -3.524  -0.384  1.00  0.00           H  
HETATM   66  H12 UNL     1      -0.584  -2.685   1.155  1.00  0.00           H  
HETATM   67  H13 UNL     1       0.556  -5.436  -0.941  1.00  0.00           H  
HETATM   68  H14 UNL     1       1.605  -7.447   0.039  1.00  0.00           H  
HETATM   69  H15 UNL     1       2.294  -7.555   2.345  1.00  0.00           H  
HETATM   70  H16 UNL     1       1.955  -5.608   3.814  1.00  0.00           H  
HETATM   71  H17 UNL     1       0.906  -3.569   2.881  1.00  0.00           H  
HETATM   72  H18 UNL     1       4.078  -0.230  -1.358  1.00  0.00           H  
HETATM   73  H19 UNL     1       4.233   0.010   1.472  1.00  0.00           H  
HETATM   74  H20 UNL     1       2.779  -2.124   2.523  1.00  0.00           H  
HETATM   75  H21 UNL     1       4.167  -1.396   3.376  1.00  0.00           H  
HETATM   76  H22 UNL     1       5.499  -3.261   2.936  1.00  0.00           H  
HETATM   77  H23 UNL     1       4.018  -4.062   2.224  1.00  0.00           H  
HETATM   78  H24 UNL     1       6.222  -3.531   0.796  1.00  0.00           H  
HETATM   79  H25 UNL     1       4.617  -3.341   0.020  1.00  0.00           H  
HETATM   80  H26 UNL     1       7.793   0.738   0.996  1.00  0.00           H  
HETATM   81  H27 UNL     1       5.188   1.528  -0.146  1.00  0.00           H  
HETATM   82  H28 UNL     1       6.050   2.044   1.292  1.00  0.00           H  
HETATM   83  H29 UNL     1       6.837   0.511  -1.868  1.00  0.00           H  
HETATM   84  H30 UNL     1       8.487   0.244  -1.283  1.00  0.00           H  
HETATM   85  H31 UNL     1       9.879   2.038  -0.453  1.00  0.00           H  
HETATM   86  H32 UNL     1      10.409   4.442  -0.643  1.00  0.00           H  
HETATM   87  H33 UNL     1       8.085   6.929  -1.876  1.00  0.00           H  
HETATM   88  H34 UNL     1       6.493   5.170  -2.173  1.00  0.00           H  
HETATM   89  H35 UNL     1       5.956   2.832  -1.998  1.00  0.00           H  
HETATM   90  H36 UNL     1      -2.256   1.604   1.168  1.00  0.00           H  
HETATM   91  H37 UNL     1      -4.687   2.026   0.801  1.00  0.00           H  
HETATM   92  H38 UNL     1      -5.455   2.298  -2.161  1.00  0.00           H  
HETATM   93  H39 UNL     1      -5.688   3.464  -0.862  1.00  0.00           H  
HETATM   94  H40 UNL     1      -2.960   2.548  -1.915  1.00  0.00           H  
HETATM   95  H41 UNL     1      -3.876   4.104  -2.247  1.00  0.00           H  
HETATM   96  H42 UNL     1      -4.214   4.913   1.204  1.00  0.00           H  
HETATM   97  H43 UNL     1      -6.527   3.513   1.298  1.00  0.00           H  
HETATM   98  H44 UNL     1      -7.377   2.504   2.577  1.00  0.00           H  
HETATM   99  H45 UNL     1      -8.986   4.278   1.824  1.00  0.00           H  
HETATM  100  H46 UNL     1      -8.730   3.666   0.094  1.00  0.00           H  
HETATM  101  H47 UNL     1     -10.596   2.333   1.093  1.00  0.00           H  
HETATM  102  H48 UNL     1      -9.559   2.071   2.586  1.00  0.00           H  
HETATM  103  H49 UNL     1      -8.798   0.199   1.331  1.00  0.00           H  
HETATM  104  H50 UNL     1     -11.383   0.897  -0.328  1.00  0.00           H  
CONECT    1    2   55   56   57
CONECT    2    3    4   58
CONECT    3   59   60   61
CONECT    4    5   36   62
CONECT    5    6    6
CONECT    6    7    8
CONECT    7   63
CONECT    8    9   16   64
CONECT    9   10   65   66
CONECT   10   11   11   15
CONECT   11   12   67
CONECT   12   13   13   68
CONECT   13   14   69
CONECT   14   15   15   70
CONECT   15   71
CONECT   16   17   17
CONECT   17   18   19
CONECT   18   72
CONECT   19   20   23   73
CONECT   20   21   74   75
CONECT   21   22   76   77
CONECT   22   23   78   79
CONECT   23   24
CONECT   24   25   25   26
CONECT   26   27   28   80
CONECT   27   81   82
CONECT   28   29   83   84
CONECT   29   30   30   35
CONECT   30   31   85
CONECT   31   32   32   86
CONECT   32   33   34
CONECT   33   87
CONECT   34   35   35   88
CONECT   35   89
CONECT   36   37   38   38
CONECT   37   90
CONECT   38   39
CONECT   39   40   45   91
CONECT   40   41   92   93
CONECT   41   42   94   95
CONECT   42   43   43   44
CONECT   44   96
CONECT   45   46   46   47
CONECT   47   48   51
CONECT   48   49   97   98
CONECT   49   50   99  100
CONECT   50   51  101  102
CONECT   51   52  103
CONECT   52   53   53   54
CONECT   54  104
END

HMDB0060168
     RDKit          3D
beta-Casomorphin (1-6)
104107  0  0  0  0  0  0  0  0999 V2000
   -3.0029   -0.5502   -3.0767 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1268   -1.5077   -1.9444 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8426   -2.9257   -2.3033 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3403   -1.0850   -0.6991 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0088   -0.9420   -0.8611 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1707   -1.0493   -0.8851 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9508   -0.0184   -1.4635 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9328   -2.2129   -0.3431 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0048   -3.1803    0.3510 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6609   -4.3512    0.9298 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8576   -5.4587    0.1063 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4388   -6.5672    0.6538 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8457   -6.6593    1.9781 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6443   -5.5537    2.7811 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0601   -4.4319    2.2406 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0299   -1.8916    0.4943 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0987   -1.3031    0.1917 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3378   -0.8700   -1.0946 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1485   -1.0462    1.2010 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8530   -1.9068    2.4229 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6650   -3.1692    2.2093 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2683   -3.0089    0.8278 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4349   -1.5292    0.7682 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6351   -0.9454    0.3638 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5985   -1.7318    0.0337 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9605    0.4819    0.2615 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.8582    1.3096    0.5922 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5636    0.8265   -1.0940 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8974    2.2503   -1.2020 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1315    2.7070   -0.8286 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4291    4.0420   -0.9332 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4699    4.9150   -1.4185 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7617    6.2765   -1.5288 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2207    4.4880   -1.8021 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9656    3.1349   -1.6795 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0594    0.0810   -0.0693 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5057    0.6519    1.0484 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1237    0.4900   -0.5726 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9813    1.5740   -0.1559 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.0119    2.6674   -1.2076 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6813    3.2819   -1.4963 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0808    3.9409   -0.3170 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8998    4.4215   -0.4127 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6950    4.0888    0.9061 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3626    1.0337   -0.0208 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5945   -0.0739   -0.6213 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4041    1.6425    0.7045 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3514    2.8455    1.4971 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7257    3.4430    1.1764 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5881    2.2067    1.4875 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7829    1.1354    0.7612 C   0  0  1  0  0  0  0  0  0  0  0  0
   -9.2950    0.9965   -0.6148 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5755    1.3326   -1.5795 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5806    0.4893   -0.8067 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4635    0.3504   -2.7186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4862   -1.0111   -3.9492 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9890   -0.2135   -3.4606 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2050   -1.4754   -1.6073 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9707   -3.6282   -1.4605 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7952   -2.9838   -2.7164 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5093   -3.1976   -3.1550 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5394   -1.9566    0.0124 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6650    0.9511   -1.3634 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3811   -2.7522   -1.2441 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7889   -3.5245   -0.3839 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5837   -2.6853    1.1554 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5560   -5.4360   -0.9411 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6052   -7.4466    0.0394 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2936   -7.5548    2.3447 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9548   -5.6082    3.8137 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9060   -3.5691    2.8810 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0777   -0.2302   -1.3579 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2331    0.0100    1.4717 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7786   -2.1244    2.5231 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1673   -1.3959    3.3757 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4992   -3.2612    2.9361 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0178   -4.0618    2.2240 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2217   -3.5311    0.7964 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6172   -3.3411    0.0205 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7928    0.7383    0.9956 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1877    1.5283   -0.1461 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0501    2.0438    1.2925 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8373    0.5114   -1.8682 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4873    0.2442   -1.2832 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8787    2.0378   -0.4532 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4086    4.4419   -0.6434 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0848    6.9286   -1.8762 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4933    5.1698   -2.1728 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9564    2.8323   -1.9978 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2562    1.6038    1.1677 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6874    2.0261    0.8006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4552    2.2983   -2.1606 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6884    3.4635   -0.8624 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9599    2.5476   -1.9152 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8762    4.1039   -2.2468 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2136    4.9132    1.2038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5272    3.5125    1.2980 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3774    2.5039    2.5766 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9859    4.2777    1.8243 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7304    3.6658    0.0940 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5958    2.3330    1.0933 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5594    2.0705    2.5857 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7977    0.1993    1.3311 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3833    0.8965   -0.3278 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  2  3
  6  7  1  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
  8 16  1  0
 16 17  2  3
 17 18  1  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 24 26  1  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 32 34  1  0
 34 35  2  0
  4 36  1  0
 36 37  1  0
 36 38  2  3
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  2  0
 42 44  1  0
 39 45  1  0
 45 46  2  0
 45 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  2  0
 52 54  1  0
 15 10  1  0
 23 19  1  0
 35 29  1  0
 51 47  1  0
  1 55  1  0
  1 56  1  0
  1 57  1  0
  2 58  1  0
  3 59  1  0
  3 60  1  0
  3 61  1  0
  4 62  1  1
  7 63  1  0
  8 64  1  6
  9 65  1  0
  9 66  1  0
 11 67  1  0
 12 68  1  0
 13 69  1  0
 14 70  1  0
 15 71  1  0
 18 72  1  0
 19 73  1  1
 20 74  1  0
 20 75  1  0
 21 76  1  0
 21 77  1  0
 22 78  1  0
 22 79  1  0
 26 80  1  1
 27 81  1  0
 27 82  1  0
 28 83  1  0
 28 84  1  0
 30 85  1  0
 31 86  1  0
 33 87  1  0
 34 88  1  0
 35 89  1  0
 37 90  1  0
 39 91  1  1
 40 92  1  0
 40 93  1  0
 41 94  1  0
 41 95  1  0
 44 96  1  0
 48 97  1  0
 48 98  1  0
 49 99  1  0
 49100  1  0
 50101  1  0
 50102  1  0
 51103  1  1
 54104  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
b-Casomorphin (1-6)	Generator
Β-casomorphin (1-6)	Generator

Chemical Formula

C₃₈H₅₀N₆O₁₀

Average Molecular Weight

750.8378

Monoisotopic Molecular Weight

750.35884185

IUPAC Name

(2S)-1-[(2S)-2-{[(2R)-2-{[(2S)-2-({[(2R)-1-[(2R)-2-amino-3-(4-hydroxyphenyl)propanoyl]pyrrolidin-2-yl](hydroxy)methylidene}amino)-1-hydroxy-3-phenylpropylidene]amino}-1-hydroxy-3-methylbutylidene]amino}-4-carboxybutanoyl]pyrrolidine-2-carboxylic acid

Traditional Name

CAS Registry Number

Not Available

SMILES

CC(C)[C@@H](N=C(O)[C@H](CC1=CC=CC=C1)N=C(O)[C@H]1CCCN1C(=O)[C@H](N)CC1=CC=C(O)C=C1)C(O)=N[C@@H](CCC(O)=O)C(=O)N1CCC[C@H]1C(O)=O

InChI Identifier

InChI=1S/C38H50N6O10/c1-22(2)32(35(50)40-27(16-17-31(46)47)37(52)44-19-7-11-30(44)38(53)54)42-33(48)28(21-23-8-4-3-5-9-23)41-34(49)29-10-6-18-43(29)36(51)26(39)20-24-12-14-25(45)15-13-24/h3-5,8-9,12-15,22,26-30,32,45H,6-7,10-11,16-21,39H2,1-2H3,(H,40,50)(H,41,49)(H,42,48)(H,46,47)(H,53,54)/t26-,27+,28+,29-,30+,32-/m1/s1

InChI Key

WUHXJZCLFYNVBB-QNLYJVETSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as long-chain fatty acyl coas. These are acyl CoAs where the group acylated to the coenzyme A moiety is a long aliphatic chain of 13 to 21 carbon atoms.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty acyl thioesters

Direct Parent

Long-chain fatty acyl CoAs

Alternative Parents

Substituents

Coenzyme a or derivatives
Purine ribonucleoside diphosphate
Purine ribonucleoside bisphosphate
Purine ribonucleoside 3',5'-bisphosphate
Ribonucleoside 3'-phosphate
Pentose-5-phosphate
Pentose phosphate
Sesquiterpenoid
Farsesane sesquiterpenoid
Glycosyl compound
N-glycosyl compound
6-aminopurine
Monosaccharide phosphate
Pentose monosaccharide
Organic pyrophosphate
Purine
Imidazopyrimidine
Monoalkyl phosphate
Aminopyrimidine
Alkyl phosphate
N-substituted imidazole
Pyrimidine
Phosphoric acid ester
Monosaccharide
Imidolactam
Organic phosphoric acid derivative
Azole
Imidazole
Heteroaromatic compound
Tetrahydrofuran
Thiocarboxylic acid ester
Secondary alcohol
Amino acid or derivatives
Carbothioic s-ester
Sulfenyl compound
Propargyl-type 1,3-dipolar organic compound
Thiocarboxylic acid or derivatives
Organic 1,3-dipolar compound
Organoheterocyclic compound
Azacycle
Oxacycle
Carboximidic acid
Carboximidic acid derivative
Carboxylic acid derivative
Organosulfur compound
Organic oxide
Organopnictogen compound
Hydrocarbon derivative
Alcohol
Amine
Carbonyl group
Organic nitrogen compound
Organic oxygen compound
Organonitrogen compound
Primary amine
Organooxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Not Available

Not Available

Not Available

Physical Properties

State

Not Available

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	0.024 g/L	ALOGPS
logP	0.28	ALOGPS
logP	0.74	ChemAxon
logS	-4.5	ALOGPS
pKa (Strongest Acidic)	3.04	ChemAxon
pKa (Strongest Basic)	8.03	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	14	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	259.24 Å²	ChemAxon
Rotatable Bond Count	17	ChemAxon
Refractivity	194.93 m³·mol⁻¹	ChemAxon
Polarizability	76.81 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]+	255.907	30932474
DeepCCS	[M-H]-	254.012	30932474
DeepCCS	[M-2H]-	287.863	30932474
DeepCCS	[M+Na]+	261.978	30932474
AllCCS	[M+H]+	262.0	32859911
AllCCS	[M+H-H2O]+	261.9	32859911
AllCCS	[M+NH4]+	262.0	32859911
AllCCS	[M+Na]+	262.0	32859911
AllCCS	[M-H]-	237.0	32859911
AllCCS	[M+Na-2H]-	241.3	32859911
AllCCS	[M+HCOO]-	246.1	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
beta-Casomorphin (1-6)	CC(C)[C@@H](N=C(O)[C@H](CC1=CC=CC=C1)N=C(O)[C@H]1CCCN1C(=O)[C@H](N)CC1=CC=C(O)C=C1)C(O)=N[C@@H](CCC(O)=O)C(=O)N1CCC[C@H]1C(O)=O	4917.4	Standard polar	33892256
beta-Casomorphin (1-6)	CC(C)[C@@H](N=C(O)[C@H](CC1=CC=CC=C1)N=C(O)[C@H]1CCCN1C(=O)[C@H](N)CC1=CC=C(O)C=C1)C(O)=N[C@@H](CCC(O)=O)C(=O)N1CCC[C@H]1C(O)=O	4448.5	Standard non polar	33892256
beta-Casomorphin (1-6)	CC(C)[C@@H](N=C(O)[C@H](CC1=CC=CC=C1)N=C(O)[C@H]1CCCN1C(=O)[C@H](N)CC1=CC=C(O)C=C1)C(O)=N[C@@H](CCC(O)=O)C(=O)N1CCC[C@H]1C(O)=O	6275.2	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 - beta-Casomorphin (1-6) GC-MS (Non-derivatized) - 70eV, Positive	splash10-0019-2950003100-c91ad615d8eafcc39bb4	2017-11-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - beta-Casomorphin (1-6) GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - beta-Casomorphin (1-6) GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - beta-Casomorphin (1-6) GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - beta-Casomorphin (1-6) GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - beta-Casomorphin (1-6) GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - beta-Casomorphin (1-6) GC-MS (TMS_1_6) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - beta-Casomorphin (1-6) GC-MS (TMS_1_7) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - beta-Casomorphin (1-6) GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - beta-Casomorphin (1-6) GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - beta-Casomorphin (1-6) GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - beta-Casomorphin (1-6) GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - beta-Casomorphin (1-6) GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - beta-Casomorphin (1-6) GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - beta-Casomorphin (1-6) GC-MS (TMS_2_7) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - beta-Casomorphin (1-6) GC-MS (TMS_2_8) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - beta-Casomorphin (1-6) GC-MS (TMS_2_9) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - beta-Casomorphin (1-6) GC-MS (TMS_2_10) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - beta-Casomorphin (1-6) GC-MS (TMS_2_11) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - beta-Casomorphin (1-6) GC-MS (TMS_2_12) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - beta-Casomorphin (1-6) GC-MS (TMS_2_13) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - beta-Casomorphin (1-6) GC-MS (TMS_2_14) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - beta-Casomorphin (1-6) GC-MS (TMS_2_15) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - beta-Casomorphin (1-6) GC-MS (TMS_2_16) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - beta-Casomorphin (1-6) GC-MS (TMS_2_17) - 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 - beta-Casomorphin (1-6) 10V, Positive-QTOF	splash10-001i-0233310900-c682dc47db6266faa18e	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - beta-Casomorphin (1-6) 20V, Positive-QTOF	splash10-00lf-3984310000-b81ef28d070cf1ff16e3	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - beta-Casomorphin (1-6) 40V, Positive-QTOF	splash10-01b9-6964100000-4fa1853e1d632fba2651	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - beta-Casomorphin (1-6) 10V, Negative-QTOF	splash10-053s-0010102900-82be5df645d82a246b44	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - beta-Casomorphin (1-6) 20V, Negative-QTOF	splash10-01x0-2572354900-ae6c3cacf9b8a37f2620	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - beta-Casomorphin (1-6) 40V, Negative-QTOF	splash10-03fr-4692022100-183eaff128c453f32078	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - beta-Casomorphin (1-6) 10V, Positive-QTOF	splash10-0udi-0643200900-d19cec8840f9a6896f26	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - beta-Casomorphin (1-6) 20V, Positive-QTOF	splash10-0f8m-2934000300-4ac3727f6ddae2898e95	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - beta-Casomorphin (1-6) 40V, Positive-QTOF	splash10-00dj-7910000000-0b7311ecd89c65556357	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - beta-Casomorphin (1-6) 10V, Negative-QTOF	splash10-0002-0020000900-50d0669046c77815c13f	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - beta-Casomorphin (1-6) 20V, Negative-QTOF	splash10-01qa-0354330900-abed207e4bfa735f50a1	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - beta-Casomorphin (1-6) 40V, Negative-QTOF	splash10-02t9-2911130000-0e30aabc8c7fdaaabd4c	2021-10-12	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

Not Available

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

131769861

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

Thiele I, Swainston N, Fleming RM, Hoppe A, Sahoo S, Aurich MK, Haraldsdottir H, Mo ML, Rolfsson O, Stobbe MD, Thorleifsson SG, Agren R, Bolling C, Bordel S, Chavali AK, Dobson P, Dunn WB, Endler L, Hala D, Hucka M, Hull D, Jameson D, Jamshidi N, Jonsson JJ, Juty N, Keating S, Nookaew I, Le Novere N, Malys N, Mazein A, Papin JA, Price ND, Selkov E Sr, Sigurdsson MI, Simeonidis E, Sonnenschein N, Smallbone K, Sorokin A, van Beek JH, Weichart D, Goryanin I, Nielsen J, Westerhoff HV, Kell DB, Mendes P, Palsson BO: A community-driven global reconstruction of human metabolism. Nat Biotechnol. 2013 May;31(5):419-25. doi: 10.1038/nbt.2488. Epub 2013 Mar 3. [PubMed:23455439 ]

Showing metabocard for beta-Casomorphin (1-6) (HMDB0060168)

MOL for HMDB0060168 (beta-Casomorphin (1-6))

3D MOL for HMDB0060168 (beta-Casomorphin (1-6))

3D SDF for HMDB0060168 (beta-Casomorphin (1-6))

3D-SDF for HMDB0060168 (beta-Casomorphin (1-6))

PDB for HMDB0060168 (beta-Casomorphin (1-6))

3D PDB for HMDB0060168 (beta-Casomorphin (1-6))

SMILES for HMDB0060168 (beta-Casomorphin (1-6))

INCHI for HMDB0060168 (beta-Casomorphin (1-6))

Structure for HMDB0060168 (beta-Casomorphin (1-6))

3D Structure for HMDB0060168 (beta-Casomorphin (1-6))

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra