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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2013-03-04 20:26:12 UTC

Update Date

2021-09-14 15:40:58 UTC

HMDB ID

HMDB0059796

Secondary Accession Numbers

HMDB59796

Metabolite Identification

Common Name

Gluten exorphin C

Description

Gluten exorphin B5 is a pentapeptide with the sequence Tyr-Pro-Ile-Ser-Leu. Gluten exorphins are a group of opioid peptides which are formed during digestion of the gluten protein. It has been hypothesized that people with autism and schizophrenia have abnormal leakage from the gut of these compounds, which then pass into the brain and disrupt brain function. This is partly the basis for the gluten-free, casein-free diet. The scientific evidence for this diet and its effects is still disputed.

Structure

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


  Mrv0541 03041314222D          

 56 57  0  0  0  0            999 V2000
    1.8250   15.7140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3197   13.2390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6052   14.4765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2540   14.8890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8250   14.8890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2906   14.6435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4836   14.4720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9026   12.8483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9465   13.9102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5157   13.4003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5596   14.4622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7031   13.9291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8907   13.2390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5049   12.5512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3184   14.4765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6052   13.6515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5395   14.4765    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.1180   13.1032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3442   14.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7203   12.8061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1763   13.6515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3184   13.6515    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.3974   13.6515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5395   13.6515    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1763   14.4765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1072   12.2541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0328   13.2390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6829   13.2390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8250   13.2390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5488   13.6131    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4618   13.2390    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3961   13.2390    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2540   13.2390    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1511   13.3160    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3961   14.8890    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9573   14.7593    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4618   14.8890    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8907   14.8890    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2787   11.4471    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0328   12.4140    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6829   12.4140    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8250   12.4140    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7473   13.6515    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9684   13.6515    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1106   13.6515    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3226   12.5090    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5395   15.3015    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2896   12.2962    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1288   13.9523    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1575   12.1065    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8907   14.0640    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0328   14.0640    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7055   14.1009    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8250   14.0640    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7573   11.7462    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3974   12.8265    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  5  1  1  0  0  0  0
  7  6  1  0  0  0  0
 10  8  1  0  0  0  0
 11  9  1  0  0  0  0
 12  6  1  0  0  0  0
 16  2  1  0  0  0  0
 16  3  1  0  0  0  0
 16 13  1  0  0  0  0
 17  4  1  6  0  0  0
 17  5  1  0  0  0  0
 18  8  1  0  0  0  0
 18  9  1  0  0  0  0
 18 14  1  0  0  0  0
 19 10  1  0  0  0  0
 19 11  1  0  0  0  0
 20 14  1  0  0  0  0
 21 13  1  0  0  0  0
 22 15  1  0  0  0  0
 23  7  1  0  0  0  0
 24 17  1  0  0  0  0
 25 21  1  0  0  0  0
 26 20  1  0  0  0  0
 27 22  1  0  0  0  0
 28 23  1  0  0  0  0
 29 24  1  0  0  0  0
 30 20  1  0  0  0  0
 31 21  1  0  0  0  0
 22 32  1  1  0  0  0
 24 33  1  1  0  0  0
 34 12  1  0  0  0  0
 34 23  1  0  0  0  0
 35 15  1  0  0  0  0
 36 19  1  0  0  0  0
 37 25  1  0  0  0  0
 38 25  1  0  0  0  0
 39 26  1  0  0  0  0
 40 27  2  0  0  0  0
 41 28  1  0  0  0  0
 42 29  2  0  0  0  0
 43 27  1  0  0  0  0
 43 31  1  0  0  0  0
 44 28  1  0  0  0  0
 44 33  1  0  0  0  0
 45 29  1  0  0  0  0
 45 32  1  0  0  0  0
 46 26  1  0  0  0  0
 46 34  1  0  0  0  0
 17 47  1  1  0  0  0
 48 18  1  0  0  0  0
 49 19  1  0  0  0  0
 50 20  1  0  0  0  0
 51 21  1  0  0  0  0
 22 52  1  1  0  0  0
 53 23  1  0  0  0  0
 24 54  1  1  0  0  0
 55 26  1  0  0  0  0
 56 28  1  0  0  0  0
M  END

HMDB0059796
     RDKit          3D
Gluten exorphin C
103104  0  0  0  0  0  0  0  0999 V2000
   -1.0402    0.8342    3.0380 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0895    0.0237    2.3717 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7310   -1.3164    1.8763 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1966   -2.2213    2.9962 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9303   -1.5024    0.6672 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3506   -0.9142    0.7119 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4391    0.4022    0.7013 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8033    0.7560    0.7342 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0900    1.4036    1.9611 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0903    1.7605   -0.3395 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8833    1.1545   -1.7157 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0145    1.7131   -2.5672 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7245    2.6404   -1.6229 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4940    2.1156   -0.2841 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2895    1.0730   -0.0353 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0968    1.1923    1.0719 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8982    0.0960    1.8970 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5926    1.1707    0.6613 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3350    1.2904    1.8790 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7750   -0.1137   -0.0732 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1535   -0.3190   -0.5811 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2236   -1.6644   -1.3559 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6076   -1.8866   -1.8780 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4783   -0.6555   -1.7164 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7733   -1.0615   -2.1152 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5779   -0.1744   -0.3107 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2434   -0.4032    0.4229 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6498   -1.0817   -0.5861 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1445   -0.3149   -1.4430 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9291   -1.5466   -0.8300 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5834   -1.1627   -1.9748 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5291   -0.1280   -1.5969 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.3159    0.3696   -2.7848 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0371   -0.6696   -3.3745 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3639   -0.6004   -0.4859 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1938   -1.7698    0.0020 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3656    0.1539    0.1023 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1282   -0.2916    1.1285 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4202    0.3066    1.2434 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3298    0.1037    0.0747 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8311    0.6399   -1.2239 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5900    2.1333   -1.1803 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9489    0.4237   -2.2533 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1552   -0.2007    2.4776 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4619    0.0834    3.6507 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4623    0.2713    2.4971 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1140    0.2759    3.3211 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8316    1.8261    2.5719 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4513    1.1404    4.0606 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5580    0.6771    1.5933 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9384   -0.1296    3.1108 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7705   -1.7928    1.6117 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9133   -2.1697    3.8329 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1707   -1.9303    3.2614 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1996   -3.2852    2.6430 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8191   -2.6309    0.5263 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9381   -1.3800    1.4446 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4335   -0.1305    0.7202 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7370    2.3443    1.8941 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4704    2.6580   -0.2332 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9916    0.0646   -1.6607 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8990    1.3851   -2.1404 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5269    2.2705   -3.4134 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6543    0.9224   -2.9803 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2476    3.6417   -1.6816 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8060    2.6987   -1.8467 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9203    2.1398    1.6336 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5051    0.3302    2.7686 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8161    2.0508    0.0448 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3097    2.2283    2.2900 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1514    0.5292    2.5591 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5090   -0.9974    0.5613 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0227   -0.1652   -0.9181 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3833    0.4527   -1.3523 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9914   -2.4404   -0.6071 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4324   -1.6846   -2.1320 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5594   -2.0790   -2.9875 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0701   -2.7915   -1.4463 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1270    0.0925   -2.4445 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4811   -0.5926   -1.6031 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7242    0.9272   -0.3148 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3973   -0.6585    0.2540 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1938    0.2375    1.2935 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3280   -1.4816    0.7675 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1265   -1.9534   -2.4133 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9166    0.7473   -1.2293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5974    0.8525   -3.4809 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0029    1.1582   -2.4071 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9060   -0.6049   -4.3667 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1049   -1.3127    1.2804 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2939    1.4113    1.4332 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3120    0.5674    0.3190 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4508   -1.0055   -0.0553 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9771    0.0633   -1.5767 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5356    2.7035   -1.2066 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0525    2.3928   -2.1312 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0017    2.4586   -0.3156 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5257   -0.4989   -2.0282 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6341    1.2840   -2.1666 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5329    0.4103   -3.2777 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2065   -1.3279    2.4159 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6977   -0.5429    3.6966 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4919    1.2418    2.6698 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  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  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
  5 28  1  0
 28 29  2  0
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 43100  1  0
 44101  1  0
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 46103  1  0
M  END


  Mrv0541 03041314222D          

 56 57  0  0  0  0            999 V2000
    1.8250   15.7140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3197   13.2390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6052   14.4765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2540   14.8890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8250   14.8890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2906   14.6435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4836   14.4720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9026   12.8483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9465   13.9102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5157   13.4003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5596   14.4622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7031   13.9291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.6052   13.6515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5395   14.4765    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    2.5395   13.6515    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1763   14.4765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1072   12.2541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0328   13.2390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6829   13.2390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8250   13.2390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5488   13.6131    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4618   13.2390    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3961   13.2390    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2540   13.2390    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1511   13.3160    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3961   14.8890    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.4618   14.8890    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.7473   13.6515    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.8907   14.0640    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.8250   14.0640    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.3974   12.8265    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  5  1  1  0  0  0  0
  7  6  1  0  0  0  0
 10  8  1  0  0  0  0
 11  9  1  0  0  0  0
 12  6  1  0  0  0  0
 16  2  1  0  0  0  0
 16  3  1  0  0  0  0
 16 13  1  0  0  0  0
 17  4  1  6  0  0  0
 17  5  1  0  0  0  0
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 18  9  1  0  0  0  0
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 23  7  1  0  0  0  0
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 30 20  1  0  0  0  0
 31 21  1  0  0  0  0
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 34 12  1  0  0  0  0
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 35 15  1  0  0  0  0
 36 19  1  0  0  0  0
 37 25  1  0  0  0  0
 38 25  1  0  0  0  0
 39 26  1  0  0  0  0
 40 27  2  0  0  0  0
 41 28  1  0  0  0  0
 42 29  2  0  0  0  0
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 44 33  1  0  0  0  0
 45 29  1  0  0  0  0
 45 32  1  0  0  0  0
 46 26  1  0  0  0  0
 46 34  1  0  0  0  0
 17 47  1  1  0  0  0
 48 18  1  0  0  0  0
 49 19  1  0  0  0  0
 50 20  1  0  0  0  0
 51 21  1  0  0  0  0
 22 52  1  1  0  0  0
 53 23  1  0  0  0  0
 24 54  1  1  0  0  0
 55 26  1  0  0  0  0
 56 28  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0059796

> <DATABASE_NAME>
hmdb

> <SMILES>
[H][C@](C)(CC)[C@]([H])(NOC([H])(O)C1([H])CCCN1OC([H])(O)C([H])(N)CC1([H])CCC([H])(O)CC1)C(=O)ON[C@@]([H])(CO)C(=O)ONC([H])(CC(C)C)C(O)O

> <INCHI_IDENTIFIER>
InChI=1S/C29H57N5O12/c1-5-17(4)24(29(42)45-32-22(15-35)27(40)43-31-21(25(37)38)13-16(2)3)33-44-28(41)23-7-6-12-34(23)46-26(39)20(30)14-18-8-10-19(36)11-9-18/h16-26,28,31-33,35-39,41H,5-15,30H2,1-4H3/t17-,18?,19?,20?,21?,22-,23?,24-,26?,28?/m0/s1

> <INCHI_KEY>
NTRLIGNZTBVESB-YWOONSNISA-N

> <FORMULA>
C29H57N5O12

> <MOLECULAR_WEIGHT>
667.7892

> <EXACT_MASS>
667.400372313

> <JCHEM_ACCEPTOR_COUNT>
15

> <JCHEM_AVERAGE_POLARIZABILITY>
71.71838553804578

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
10

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(2S)-1-{[(1,1-dihydroxy-4-methylpentan-2-yl)amino]oxy}-3-hydroxy-1-oxopropan-2-yl]amino (2S,3S)-2-[({1-[2-amino-1-hydroxy-3-(4-hydroxycyclohexyl)propoxy]pyrrolidin-2-yl}(hydroxy)methoxy)amino]-3-methylpentanoate

> <ALOGPS_LOGP>
-0.21

> <JCHEM_LOGP>
0.28077452366666505

> <ALOGPS_LOGS>
-2.31

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
11.514013327791414

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.00840402424454

> <JCHEM_PKA_STRONGEST_BASIC>
9.024015026004777

> <JCHEM_POLAR_SURFACE_AREA>
257.78999999999996

> <JCHEM_REFRACTIVITY>
193.69320000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
23

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.26e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(2S)-1-{[(1,1-dihydroxy-4-methylpentan-2-yl)amino]oxy}-3-hydroxy-1-oxopropan-2-yl]amino (2S,3S)-2-[({1-[2-amino-1-hydroxy-3-(4-hydroxycyclohexyl)propoxy]pyrrolidin-2-yl}(hydroxy)methoxy)amino]-3-methylpentanoate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0059796
     RDKit          3D
Gluten exorphin C
103104  0  0  0  0  0  0  0  0999 V2000
   -1.0402    0.8342    3.0380 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0895    0.0237    2.3717 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7310   -1.3164    1.8763 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1966   -2.2213    2.9962 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9303   -1.5024    0.6672 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3506   -0.9142    0.7119 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4391    0.4022    0.7013 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8033    0.7560    0.7342 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0900    1.4036    1.9611 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0903    1.7605   -0.3395 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8833    1.1545   -1.7157 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0145    1.7131   -2.5672 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7245    2.6404   -1.6229 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4940    2.1156   -0.2841 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2895    1.0730   -0.0353 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0968    1.1923    1.0719 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8982    0.0960    1.8970 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5926    1.1707    0.6613 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3350    1.2904    1.8790 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7750   -0.1137   -0.0732 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1535   -0.3190   -0.5811 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2236   -1.6644   -1.3559 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6076   -1.8866   -1.8780 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4783   -0.6555   -1.7164 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7733   -1.0615   -2.1152 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5779   -0.1744   -0.3107 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2434   -0.4032    0.4229 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6498   -1.0817   -0.5861 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1445   -0.3149   -1.4430 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9291   -1.5466   -0.8300 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5834   -1.1627   -1.9748 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5291   -0.1280   -1.5969 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.3159    0.3696   -2.7848 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0371   -0.6696   -3.3745 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3639   -0.6004   -0.4859 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1938   -1.7698    0.0020 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3656    0.1539    0.1023 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1282   -0.2916    1.1285 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4202    0.3066    1.2434 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3298    0.1037    0.0747 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8311    0.6399   -1.2239 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5900    2.1333   -1.1803 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9489    0.4237   -2.2533 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1552   -0.2007    2.4776 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4619    0.0834    3.6507 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4623    0.2713    2.4971 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1140    0.2759    3.3211 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8316    1.8261    2.5719 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4513    1.1404    4.0606 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.1996   -3.2852    2.6430 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8191   -2.6309    0.5263 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9381   -1.3800    1.4446 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4335   -0.1305    0.7202 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7370    2.3443    1.8941 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4704    2.6580   -0.2332 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9916    0.0646   -1.6607 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8990    1.3851   -2.1404 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5269    2.2705   -3.4134 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6543    0.9224   -2.9803 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2476    3.6417   -1.6816 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8060    2.6987   -1.8467 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9203    2.1398    1.6336 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5051    0.3302    2.7686 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8161    2.0508    0.0448 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3097    2.2283    2.2900 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1514    0.5292    2.5591 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5090   -0.9974    0.5613 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0227   -0.1652   -0.9181 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3833    0.4527   -1.3523 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9914   -2.4404   -0.6071 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4324   -1.6846   -2.1320 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5594   -2.0790   -2.9875 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0701   -2.7915   -1.4463 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1270    0.0925   -2.4445 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4811   -0.5926   -1.6031 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7242    0.9272   -0.3148 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3973   -0.6585    0.2540 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1938    0.2375    1.2935 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3280   -1.4816    0.7675 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1265   -1.9534   -2.4133 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9166    0.7473   -1.2293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5974    0.8525   -3.4809 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0029    1.1582   -2.4071 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9060   -0.6049   -4.3667 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1049   -1.3127    1.2804 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2939    1.4113    1.4332 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3120    0.5674    0.3190 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4508   -1.0055   -0.0553 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9771    0.0633   -1.5767 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5356    2.7035   -1.2066 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0525    2.3928   -2.1312 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0017    2.4586   -0.3156 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5257   -0.4989   -2.0282 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6341    1.2840   -2.1666 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5329    0.4103   -3.2777 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2065   -1.3279    2.4159 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6977   -0.5429    3.6966 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4919    1.2418    2.6698 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  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  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
  5 28  1  0
 28 29  2  0
 28 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 32 35  1  0
 35 36  2  0
 35 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 41 43  1  0
 39 44  1  0
 44 45  1  0
 44 46  1  0
 14 10  1  0
 27 21  1  0
  1 47  1  0
  1 48  1  0
  1 49  1  0
  2 50  1  0
  2 51  1  0
  3 52  1  6
  4 53  1  0
  4 54  1  0
  4 55  1  0
  5 56  1  6
  6 57  1  0
  8 58  1  0
  9 59  1  0
 10 60  1  0
 11 61  1  0
 11 62  1  0
 12 63  1  0
 12 64  1  0
 13 65  1  0
 13 66  1  0
 16 67  1  0
 17 68  1  0
 18 69  1  0
 19 70  1  0
 19 71  1  0
 20 72  1  0
 20 73  1  0
 21 74  1  0
 22 75  1  0
 22 76  1  0
 23 77  1  0
 23 78  1  0
 24 79  1  0
 25 80  1  0
 26 81  1  0
 26 82  1  0
 27 83  1  0
 27 84  1  0
 31 85  1  0
 32 86  1  1
 33 87  1  0
 33 88  1  0
 34 89  1  0
 38 90  1  0
 39 91  1  0
 40 92  1  0
 40 93  1  0
 41 94  1  0
 42 95  1  0
 42 96  1  0
 42 97  1  0
 43 98  1  0
 43 99  1  0
 43100  1  0
 44101  1  0
 45102  1  0
 46103  1  0
M  END

HEADER    PROTEIN                                 04-MAR-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-MAR-13         0                                  
HETATM    1  C   UNK     0       3.407  29.333   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -9.930  24.713   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -8.596  27.023   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       6.074  27.793   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       3.407  27.793   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      11.742  27.335   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      10.236  27.014   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      18.485  23.983   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      16.700  25.966   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      19.629  25.014   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      17.845  26.996   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      12.512  26.001   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -7.263  24.713   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      15.876  23.429   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -0.594  27.023   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -8.596  25.483   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       4.740  27.023   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      17.020  24.459   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      19.309  26.520   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      14.411  23.905   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -5.929  25.483   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -0.594  25.483   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      10.075  25.483   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       4.740  25.483   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -5.929  27.023   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      13.267  22.874   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -1.928  24.713   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       8.741  24.713   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       3.407  24.713   0.000  0.00  0.00           C+0
HETATM   30  N   UNK     0      14.091  25.411   0.000  0.00  0.00           N+0
HETATM   31  N   UNK     0      -4.595  24.713   0.000  0.00  0.00           N+0
HETATM   32  N   UNK     0       0.739  24.713   0.000  0.00  0.00           N+0
HETATM   33  N   UNK     0       6.074  24.713   0.000  0.00  0.00           N+0
HETATM   34  N   UNK     0      11.482  24.857   0.000  0.00  0.00           N+0
HETATM   35  O   UNK     0       0.739  27.793   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0      20.454  27.551   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0      -4.595  27.793   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0      -7.263  27.793   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0      13.587  21.368   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0      -1.928  23.173   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0       8.741  23.173   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0       3.407  23.173   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0      -3.262  25.483   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0       7.408  25.483   0.000  0.00  0.00           O+0
HETATM   45  O   UNK     0       2.073  25.483   0.000  0.00  0.00           O+0
HETATM   46  O   UNK     0      11.802  23.350   0.000  0.00  0.00           O+0
HETATM   47  H   UNK     0       4.740  28.563   0.000  0.00  0.00           H+0
HETATM   48  H   UNK     0      17.341  22.953   0.000  0.00  0.00           H+0
HETATM   49  H   UNK     0      20.774  26.044   0.000  0.00  0.00           H+0
HETATM   50  H   UNK     0      15.227  22.599   0.000  0.00  0.00           H+0
HETATM   51  H   UNK     0      -7.263  26.253   0.000  0.00  0.00           H+0
HETATM   52  H   UNK     0      -1.928  26.253   0.000  0.00  0.00           H+0
HETATM   53  H   UNK     0       8.784  26.322   0.000  0.00  0.00           H+0
HETATM   54  H   UNK     0       3.407  26.253   0.000  0.00  0.00           H+0
HETATM   55  H   UNK     0      14.480  21.926   0.000  0.00  0.00           H+0
HETATM   56  H   UNK     0      10.075  23.943   0.000  0.00  0.00           H+0
CONECT    1    5                                                            
CONECT    2   16                                                            
CONECT    3   16                                                            
CONECT    4   17                                                            
CONECT    5    1   17                                                       
CONECT    6    7   12                                                       
CONECT    7    6   23                                                       
CONECT    8   10   18                                                       
CONECT    9   11   18                                                       
CONECT   10    8   19                                                       
CONECT   11    9   19                                                       
CONECT   12    6   34                                                       
CONECT   13   16   21                                                       
CONECT   14   18   20                                                       
CONECT   15   22   35                                                       
CONECT   16    2    3   13                                                  
CONECT   17    4    5   24   47                                             
CONECT   18    8    9   14   48                                             
CONECT   19   10   11   36   49                                             
CONECT   20   14   26   30   50                                             
CONECT   21   13   25   31   51                                             
CONECT   22   15   27   32   52                                             
CONECT   23    7   28   34   53                                             
CONECT   24   17   29   33   54                                             
CONECT   25   21   37   38                                                  
CONECT   26   20   39   46   55                                             
CONECT   27   22   40   43                                                  
CONECT   28   23   41   44   56                                             
CONECT   29   24   42   45                                                  
CONECT   30   20                                                            
CONECT   31   21   43                                                       
CONECT   32   22   45                                                       
CONECT   33   24   44                                                       
CONECT   34   12   23   46                                                  
CONECT   35   15                                                            
CONECT   36   19                                                            
CONECT   37   25                                                            
CONECT   38   25                                                            
CONECT   39   26                                                            
CONECT   40   27                                                            
CONECT   41   28                                                            
CONECT   42   29                                                            
CONECT   43   27   31                                                       
CONECT   44   28   33                                                       
CONECT   45   29   32                                                       
CONECT   46   26   34                                                       
CONECT   47   17                                                            
CONECT   48   18                                                            
CONECT   49   19                                                            
CONECT   50   20                                                            
CONECT   51   21                                                            
CONECT   52   22                                                            
CONECT   53   23                                                            
CONECT   54   24                                                            
CONECT   55   26                                                            
CONECT   56   28                                                            
MASTER        0    0    0    0    0    0    0    0   56    0  114    0
END

COMPND    HMDB0059796
HETATM    1  C1  UNL     1      -1.040   0.834   3.038  1.00  0.00           C  
HETATM    2  C2  UNL     1      -2.090   0.024   2.372  1.00  0.00           C  
HETATM    3  C3  UNL     1      -1.731  -1.316   1.876  1.00  0.00           C  
HETATM    4  C4  UNL     1      -1.197  -2.221   2.996  1.00  0.00           C  
HETATM    5  C5  UNL     1      -0.930  -1.502   0.667  1.00  0.00           C  
HETATM    6  N1  UNL     1       0.351  -0.914   0.712  1.00  0.00           N  
HETATM    7  O1  UNL     1       0.439   0.402   0.701  1.00  0.00           O  
HETATM    8  C6  UNL     1       1.803   0.756   0.734  1.00  0.00           C  
HETATM    9  O2  UNL     1       2.090   1.404   1.961  1.00  0.00           O  
HETATM   10  C7  UNL     1       2.090   1.760  -0.339  1.00  0.00           C  
HETATM   11  C8  UNL     1       1.883   1.155  -1.716  1.00  0.00           C  
HETATM   12  C9  UNL     1       3.014   1.713  -2.567  1.00  0.00           C  
HETATM   13  C10 UNL     1       3.724   2.640  -1.623  1.00  0.00           C  
HETATM   14  N2  UNL     1       3.494   2.116  -0.284  1.00  0.00           N  
HETATM   15  O3  UNL     1       4.289   1.073  -0.035  1.00  0.00           O  
HETATM   16  C11 UNL     1       5.097   1.192   1.072  1.00  0.00           C  
HETATM   17  O4  UNL     1       4.898   0.096   1.897  1.00  0.00           O  
HETATM   18  C12 UNL     1       6.593   1.171   0.661  1.00  0.00           C  
HETATM   19  N3  UNL     1       7.335   1.290   1.879  1.00  0.00           N  
HETATM   20  C13 UNL     1       6.775  -0.114  -0.073  1.00  0.00           C  
HETATM   21  C14 UNL     1       8.154  -0.319  -0.581  1.00  0.00           C  
HETATM   22  C15 UNL     1       8.224  -1.664  -1.356  1.00  0.00           C  
HETATM   23  C16 UNL     1       9.608  -1.887  -1.878  1.00  0.00           C  
HETATM   24  C17 UNL     1      10.478  -0.655  -1.716  1.00  0.00           C  
HETATM   25  O5  UNL     1      11.773  -1.062  -2.115  1.00  0.00           O  
HETATM   26  C18 UNL     1      10.578  -0.174  -0.311  1.00  0.00           C  
HETATM   27  C19 UNL     1       9.243  -0.403   0.423  1.00  0.00           C  
HETATM   28  C20 UNL     1      -1.650  -1.082  -0.586  1.00  0.00           C  
HETATM   29  O6  UNL     1      -1.145  -0.315  -1.443  1.00  0.00           O  
HETATM   30  O7  UNL     1      -2.929  -1.547  -0.830  1.00  0.00           O  
HETATM   31  N4  UNL     1      -3.583  -1.163  -1.975  1.00  0.00           N  
HETATM   32  C21 UNL     1      -4.529  -0.128  -1.597  1.00  0.00           C  
HETATM   33  C22 UNL     1      -5.316   0.370  -2.785  1.00  0.00           C  
HETATM   34  O8  UNL     1      -6.037  -0.670  -3.375  1.00  0.00           O  
HETATM   35  C23 UNL     1      -5.364  -0.600  -0.486  1.00  0.00           C  
HETATM   36  O9  UNL     1      -5.194  -1.770   0.002  1.00  0.00           O  
HETATM   37  O10 UNL     1      -6.366   0.154   0.102  1.00  0.00           O  
HETATM   38  N5  UNL     1      -7.128  -0.292   1.129  1.00  0.00           N  
HETATM   39  C24 UNL     1      -8.420   0.307   1.243  1.00  0.00           C  
HETATM   40  C25 UNL     1      -9.330   0.104   0.075  1.00  0.00           C  
HETATM   41  C26 UNL     1      -8.831   0.640  -1.224  1.00  0.00           C  
HETATM   42  C27 UNL     1      -8.590   2.133  -1.180  1.00  0.00           C  
HETATM   43  C28 UNL     1      -9.949   0.424  -2.253  1.00  0.00           C  
HETATM   44  C29 UNL     1      -9.155  -0.201   2.478  1.00  0.00           C  
HETATM   45  O11 UNL     1      -8.462   0.083   3.651  1.00  0.00           O  
HETATM   46  O12 UNL     1     -10.462   0.271   2.497  1.00  0.00           O  
HETATM   47  H1  UNL     1      -0.114   0.276   3.321  1.00  0.00           H  
HETATM   48  H2  UNL     1      -0.832   1.826   2.572  1.00  0.00           H  
HETATM   49  H3  UNL     1      -1.451   1.140   4.061  1.00  0.00           H  
HETATM   50  H4  UNL     1      -2.558   0.677   1.593  1.00  0.00           H  
HETATM   51  H5  UNL     1      -2.938  -0.130   3.111  1.00  0.00           H  
HETATM   52  H6  UNL     1      -2.771  -1.793   1.612  1.00  0.00           H  
HETATM   53  H7  UNL     1      -1.913  -2.170   3.833  1.00  0.00           H  
HETATM   54  H8  UNL     1      -0.171  -1.930   3.261  1.00  0.00           H  
HETATM   55  H9  UNL     1      -1.200  -3.285   2.643  1.00  0.00           H  
HETATM   56  H10 UNL     1      -0.819  -2.631   0.526  1.00  0.00           H  
HETATM   57  H11 UNL     1       0.938  -1.380   1.445  1.00  0.00           H  
HETATM   58  H12 UNL     1       2.433  -0.131   0.720  1.00  0.00           H  
HETATM   59  H13 UNL     1       1.737   2.344   1.894  1.00  0.00           H  
HETATM   60  H14 UNL     1       1.470   2.658  -0.233  1.00  0.00           H  
HETATM   61  H15 UNL     1       1.992   0.065  -1.661  1.00  0.00           H  
HETATM   62  H16 UNL     1       0.899   1.385  -2.140  1.00  0.00           H  
HETATM   63  H17 UNL     1       2.527   2.271  -3.413  1.00  0.00           H  
HETATM   64  H18 UNL     1       3.654   0.922  -2.980  1.00  0.00           H  
HETATM   65  H19 UNL     1       3.248   3.642  -1.682  1.00  0.00           H  
HETATM   66  H20 UNL     1       4.806   2.699  -1.847  1.00  0.00           H  
HETATM   67  H21 UNL     1       4.920   2.140   1.634  1.00  0.00           H  
HETATM   68  H22 UNL     1       4.505   0.330   2.769  1.00  0.00           H  
HETATM   69  H23 UNL     1       6.816   2.051   0.045  1.00  0.00           H  
HETATM   70  H24 UNL     1       7.310   2.228   2.290  1.00  0.00           H  
HETATM   71  H25 UNL     1       7.151   0.529   2.559  1.00  0.00           H  
HETATM   72  H26 UNL     1       6.509  -0.997   0.561  1.00  0.00           H  
HETATM   73  H27 UNL     1       6.023  -0.165  -0.918  1.00  0.00           H  
HETATM   74  H28 UNL     1       8.383   0.453  -1.352  1.00  0.00           H  
HETATM   75  H29 UNL     1       7.991  -2.440  -0.607  1.00  0.00           H  
HETATM   76  H30 UNL     1       7.432  -1.685  -2.132  1.00  0.00           H  
HETATM   77  H31 UNL     1       9.559  -2.079  -2.988  1.00  0.00           H  
HETATM   78  H32 UNL     1      10.070  -2.792  -1.446  1.00  0.00           H  
HETATM   79  H33 UNL     1      10.127   0.092  -2.444  1.00  0.00           H  
HETATM   80  H34 UNL     1      12.481  -0.593  -1.603  1.00  0.00           H  
HETATM   81  H35 UNL     1      10.724   0.927  -0.315  1.00  0.00           H  
HETATM   82  H36 UNL     1      11.397  -0.658   0.254  1.00  0.00           H  
HETATM   83  H37 UNL     1       9.194   0.238   1.294  1.00  0.00           H  
HETATM   84  H38 UNL     1       9.328  -1.482   0.767  1.00  0.00           H  
HETATM   85  H39 UNL     1      -4.126  -1.953  -2.413  1.00  0.00           H  
HETATM   86  H40 UNL     1      -3.917   0.747  -1.229  1.00  0.00           H  
HETATM   87  H41 UNL     1      -4.597   0.852  -3.481  1.00  0.00           H  
HETATM   88  H42 UNL     1      -6.003   1.158  -2.407  1.00  0.00           H  
HETATM   89  H43 UNL     1      -5.906  -0.605  -4.367  1.00  0.00           H  
HETATM   90  H44 UNL     1      -7.105  -1.313   1.280  1.00  0.00           H  
HETATM   91  H45 UNL     1      -8.294   1.411   1.433  1.00  0.00           H  
HETATM   92  H46 UNL     1     -10.312   0.567   0.319  1.00  0.00           H  
HETATM   93  H47 UNL     1      -9.451  -1.006  -0.055  1.00  0.00           H  
HETATM   94  H48 UNL     1      -7.977   0.063  -1.577  1.00  0.00           H  
HETATM   95  H49 UNL     1      -9.536   2.704  -1.207  1.00  0.00           H  
HETATM   96  H50 UNL     1      -8.052   2.393  -2.131  1.00  0.00           H  
HETATM   97  H51 UNL     1      -8.002   2.459  -0.316  1.00  0.00           H  
HETATM   98  H52 UNL     1     -10.526  -0.499  -2.028  1.00  0.00           H  
HETATM   99  H53 UNL     1     -10.634   1.284  -2.167  1.00  0.00           H  
HETATM  100  H54 UNL     1      -9.533   0.410  -3.278  1.00  0.00           H  
HETATM  101  H55 UNL     1      -9.206  -1.328   2.416  1.00  0.00           H  
HETATM  102  H56 UNL     1      -7.698  -0.543   3.697  1.00  0.00           H  
HETATM  103  H57 UNL     1     -10.492   1.242   2.670  1.00  0.00           H  
CONECT    1    2   47   48   49
CONECT    2    3   50   51
CONECT    3    4    5   52
CONECT    4   53   54   55
CONECT    5    6   28   56
CONECT    6    7   57
CONECT    7    8
CONECT    8    9   10   58
CONECT    9   59
CONECT   10   11   14   60
CONECT   11   12   61   62
CONECT   12   13   63   64
CONECT   13   14   65   66
CONECT   14   15
CONECT   15   16
CONECT   16   17   18   67
CONECT   17   68
CONECT   18   19   20   69
CONECT   19   70   71
CONECT   20   21   72   73
CONECT   21   22   27   74
CONECT   22   23   75   76
CONECT   23   24   77   78
CONECT   24   25   26   79
CONECT   25   80
CONECT   26   27   81   82
CONECT   27   83   84
CONECT   28   29   29   30
CONECT   30   31
CONECT   31   32   85
CONECT   32   33   35   86
CONECT   33   34   87   88
CONECT   34   89
CONECT   35   36   36   37
CONECT   37   38
CONECT   38   39   90
CONECT   39   40   44   91
CONECT   40   41   92   93
CONECT   41   42   43   94
CONECT   42   95   96   97
CONECT   43   98   99  100
CONECT   44   45   46  101
CONECT   45  102
CONECT   46  103
END

HMDB0059796
     RDKit          3D
Gluten exorphin C
103104  0  0  0  0  0  0  0  0999 V2000
   -1.0402    0.8342    3.0380 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0895    0.0237    2.3717 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7310   -1.3164    1.8763 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1966   -2.2213    2.9962 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9303   -1.5024    0.6672 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3506   -0.9142    0.7119 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4391    0.4022    0.7013 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8033    0.7560    0.7342 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0900    1.4036    1.9611 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0903    1.7605   -0.3395 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8833    1.1545   -1.7157 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0145    1.7131   -2.5672 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7245    2.6404   -1.6229 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4940    2.1156   -0.2841 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2895    1.0730   -0.0353 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0968    1.1923    1.0719 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8982    0.0960    1.8970 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5926    1.1707    0.6613 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3350    1.2904    1.8790 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7750   -0.1137   -0.0732 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1535   -0.3190   -0.5811 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2236   -1.6644   -1.3559 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6076   -1.8866   -1.8780 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4783   -0.6555   -1.7164 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7733   -1.0615   -2.1152 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5779   -0.1744   -0.3107 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2434   -0.4032    0.4229 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6498   -1.0817   -0.5861 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1445   -0.3149   -1.4430 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9291   -1.5466   -0.8300 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5834   -1.1627   -1.9748 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5291   -0.1280   -1.5969 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.3159    0.3696   -2.7848 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0371   -0.6696   -3.3745 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3639   -0.6004   -0.4859 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1938   -1.7698    0.0020 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3656    0.1539    0.1023 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1282   -0.2916    1.1285 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4202    0.3066    1.2434 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3298    0.1037    0.0747 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8311    0.6399   -1.2239 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5900    2.1333   -1.1803 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9489    0.4237   -2.2533 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1552   -0.2007    2.4776 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4619    0.0834    3.6507 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4623    0.2713    2.4971 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1140    0.2759    3.3211 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8316    1.8261    2.5719 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4513    1.1404    4.0606 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5580    0.6771    1.5933 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9384   -0.1296    3.1108 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7705   -1.7928    1.6117 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9133   -2.1697    3.8329 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1707   -1.9303    3.2614 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1996   -3.2852    2.6430 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8191   -2.6309    0.5263 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9381   -1.3800    1.4446 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4335   -0.1305    0.7202 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7370    2.3443    1.8941 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4704    2.6580   -0.2332 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9916    0.0646   -1.6607 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8990    1.3851   -2.1404 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5269    2.2705   -3.4134 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6543    0.9224   -2.9803 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2476    3.6417   -1.6816 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8060    2.6987   -1.8467 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9203    2.1398    1.6336 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5051    0.3302    2.7686 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8161    2.0508    0.0448 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3097    2.2283    2.2900 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1514    0.5292    2.5591 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5090   -0.9974    0.5613 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0227   -0.1652   -0.9181 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3833    0.4527   -1.3523 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9914   -2.4404   -0.6071 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4324   -1.6846   -2.1320 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5594   -2.0790   -2.9875 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0701   -2.7915   -1.4463 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1270    0.0925   -2.4445 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4811   -0.5926   -1.6031 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7242    0.9272   -0.3148 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3973   -0.6585    0.2540 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1938    0.2375    1.2935 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3280   -1.4816    0.7675 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1265   -1.9534   -2.4133 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9166    0.7473   -1.2293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5974    0.8525   -3.4809 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0029    1.1582   -2.4071 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9060   -0.6049   -4.3667 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1049   -1.3127    1.2804 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2939    1.4113    1.4332 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3120    0.5674    0.3190 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4508   -1.0055   -0.0553 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9771    0.0633   -1.5767 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5356    2.7035   -1.2066 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0525    2.3928   -2.1312 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0017    2.4586   -0.3156 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5257   -0.4989   -2.0282 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6341    1.2840   -2.1666 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5329    0.4103   -3.2777 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2065   -1.3279    2.4159 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6977   -0.5429    3.6966 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4919    1.2418    2.6698 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  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  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
  5 28  1  0
 28 29  2  0
 28 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 32 35  1  0
 35 36  2  0
 35 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 41 43  1  0
 39 44  1  0
 44 45  1  0
 44 46  1  0
 14 10  1  0
 27 21  1  0
  1 47  1  0
  1 48  1  0
  1 49  1  0
  2 50  1  0
  2 51  1  0
  3 52  1  6
  4 53  1  0
  4 54  1  0
  4 55  1  0
  5 56  1  6
  6 57  1  0
  8 58  1  0
  9 59  1  0
 10 60  1  0
 11 61  1  0
 11 62  1  0
 12 63  1  0
 12 64  1  0
 13 65  1  0
 13 66  1  0
 16 67  1  0
 17 68  1  0
 18 69  1  0
 19 70  1  0
 19 71  1  0
 20 72  1  0
 20 73  1  0
 21 74  1  0
 22 75  1  0
 22 76  1  0
 23 77  1  0
 23 78  1  0
 24 79  1  0
 25 80  1  0
 26 81  1  0
 26 82  1  0
 27 83  1  0
 27 84  1  0
 31 85  1  0
 32 86  1  1
 33 87  1  0
 33 88  1  0
 34 89  1  0
 38 90  1  0
 39 91  1  0
 40 92  1  0
 40 93  1  0
 41 94  1  0
 42 95  1  0
 42 96  1  0
 42 97  1  0
 43 98  1  0
 43 99  1  0
 43100  1  0
 44101  1  0
 45102  1  0
 46103  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₂₉H₅₇N₅O₁₂

Average Molecular Weight

667.7892

Monoisotopic Molecular Weight

667.400372313

IUPAC Name

[(2S)-1-{[(1,1-dihydroxy-4-methylpentan-2-yl)amino]oxy}-3-hydroxy-1-oxopropan-2-yl]amino (2S,3S)-2-[({1-[2-amino-1-hydroxy-3-(4-hydroxycyclohexyl)propoxy]pyrrolidin-2-yl}(hydroxy)methoxy)amino]-3-methylpentanoate

Traditional Name

CAS Registry Number

Not Available

SMILES

[H][C@](C)(CC)[C@]([H])(NOC([H])(O)C1([H])CCCN1OC([H])(O)C([H])(N)CC1([H])CCC([H])(O)CC1)C(=O)ON[C@@]([H])(CO)C(=O)ONC([H])(CC(C)C)C(O)O

InChI Identifier

InChI=1S/C29H57N5O12/c1-5-17(4)24(29(42)45-32-22(15-35)27(40)43-31-21(25(37)38)13-16(2)3)33-44-28(41)23-7-6-12-34(23)46-26(39)20(30)14-18-8-10-19(36)11-9-18/h16-26,28,31-33,35-39,41H,5-15,30H2,1-4H3/t17-,18?,19?,20?,21?,22-,23?,24-,26?,28?/m0/s1

InChI Key

NTRLIGNZTBVESB-YWOONSNISA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as isoleucine and derivatives. Isoleucine and derivatives are compounds containing isoleucine or a derivative thereof resulting from reaction of isoleucine at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Isoleucine and derivatives

Alternative Parents

Substituents

Isoleucine or derivatives
Serine or derivatives
Beta-hydroxy acid
Cyclohexanol
Dicarboxylic acid or derivatives
Hydroxy acid
Cyclic alcohol
Pyrrolidine
Carboxylic acid salt
Secondary alcohol
Carbonyl hydrate
Azacycle
N-organohydroxylamine
Organoheterocyclic compound
1,1-diol
Primary alcohol
Organooxygen compound
Organonitrogen compound
Primary aliphatic amine
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Organic oxygen compound
Alcohol
Primary amine
Amine
Organic nitrogen compound
Organic salt
Carbonyl group
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic 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	3.26 g/L	ALOGPS
logP	-0.21	ALOGPS
logP	0.28	ChemAxon
logS	-2.3	ALOGPS
pKa (Strongest Acidic)	11.01	ChemAxon
pKa (Strongest Basic)	9.02	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	15	ChemAxon
Hydrogen Donor Count	10	ChemAxon
Polar Surface Area	257.79 Å²	ChemAxon
Rotatable Bond Count	23	ChemAxon
Refractivity	193.69 m³·mol⁻¹	ChemAxon
Polarizability	71.72 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	249.909	31661259
DarkChem	[M-H]-	232.699	31661259
DeepCCS	[M+H]+	235.669	30932474
DeepCCS	[M-H]-	233.773	30932474
DeepCCS	[M-2H]-	267.75	30932474
DeepCCS	[M+Na]+	241.77	30932474
AllCCS	[M+H]+	252.7	32859911
AllCCS	[M+H-H2O]+	252.4	32859911
AllCCS	[M+NH4]+	252.9	32859911
AllCCS	[M+Na]+	252.9	32859911
AllCCS	[M-H]-	250.0	32859911
AllCCS	[M+Na-2H]-	253.8	32859911
AllCCS	[M+HCOO]-	258.0	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Gluten exorphin C	[H][C@](C)(CC)[C@]([H])(NOC([H])(O)C1([H])CCCN1OC([H])(O)C([H])(N)CC1([H])CCC([H])(O)CC1)C(=O)ON[C@@]([H])(CO)C(=O)ONC([H])(CC(C)C)C(O)O	3361.4	Standard polar	33892256
Gluten exorphin C	[H][C@](C)(CC)[C@]([H])(NOC([H])(O)C1([H])CCCN1OC([H])(O)C([H])(N)CC1([H])CCC([H])(O)CC1)C(=O)ON[C@@]([H])(CO)C(=O)ONC([H])(CC(C)C)C(O)O	4139.8	Standard non polar	33892256
Gluten exorphin C	[H][C@](C)(CC)[C@]([H])(NOC([H])(O)C1([H])CCCN1OC([H])(O)C([H])(N)CC1([H])CCC([H])(O)CC1)C(=O)ON[C@@]([H])(CO)C(=O)ONC([H])(CC(C)C)C(O)O	4810.2	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 - Gluten exorphin C GC-MS (Non-derivatized) - 70eV, Positive	splash10-006x-3911216000-440a5445953584c7e053	2017-09-20	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Gluten exorphin C GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Gluten exorphin C GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Gluten exorphin C GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Gluten exorphin C GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Gluten exorphin C GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Gluten exorphin C GC-MS (TMS_1_6) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Gluten exorphin C GC-MS (TMS_1_7) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Gluten exorphin C GC-MS (TMS_1_8) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Gluten exorphin C GC-MS (TMS_1_9) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Gluten exorphin C GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Gluten exorphin C GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Gluten exorphin C GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Gluten exorphin C GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Gluten exorphin C GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Gluten exorphin C GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Gluten exorphin C GC-MS (TMS_2_7) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Gluten exorphin C GC-MS (TMS_2_8) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Gluten exorphin C GC-MS (TMS_2_9) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Gluten exorphin C GC-MS (TMS_2_10) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Gluten exorphin C GC-MS (TMS_2_11) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Gluten exorphin C GC-MS (TMS_2_12) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Gluten exorphin C GC-MS (TMS_2_13) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Gluten exorphin C GC-MS (TMS_2_14) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Gluten exorphin C 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 - Gluten exorphin C 10V, Positive-QTOF	splash10-0lkc-5933208000-8f295f678acc57de79ef	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Gluten exorphin C 20V, Positive-QTOF	splash10-0a4i-9602101000-c9245abd7f83ce9e819f	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Gluten exorphin C 40V, Positive-QTOF	splash10-0aou-9400000000-2b078c13efd049ba24e4	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Gluten exorphin C 10V, Negative-QTOF	splash10-0002-0432209000-44292aeb420ed1e331b7	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Gluten exorphin C 20V, Negative-QTOF	splash10-001j-3954501000-faabae4ce0e15a7f6c75	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Gluten exorphin C 40V, Negative-QTOF	splash10-05d0-9731223000-ec21fdfcf6844a260360	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Gluten exorphin C 10V, Negative-QTOF	splash10-00ks-2794038000-99e9c050ca065c0e9865	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Gluten exorphin C 20V, Negative-QTOF	splash10-001i-4900100000-74e174232152ecfaa19a	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Gluten exorphin C 40V, Negative-QTOF	splash10-0uk9-3902000000-418c1ea84684e3a7270f	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Gluten exorphin C 10V, Positive-QTOF	splash10-0gb9-0112009000-564a4b32458fc6be3420	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Gluten exorphin C 20V, Positive-QTOF	splash10-0gbi-5541319000-473a87ebd480929dc9ab	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Gluten exorphin C 40V, Positive-QTOF	splash10-0f6x-6920000000-5500e609bba44fc250cc	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)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-24	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

131769784

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 Gluten exorphin C (HMDB0059796)

MOL for HMDB0059796 (Gluten exorphin C)

3D MOL for HMDB0059796 (Gluten exorphin C)

3D SDF for HMDB0059796 (Gluten exorphin C)

3D-SDF for HMDB0059796 (Gluten exorphin C)

PDB for HMDB0059796 (Gluten exorphin C)

3D PDB for HMDB0059796 (Gluten exorphin C)

SMILES for HMDB0059796 (Gluten exorphin C)

INCHI for HMDB0059796 (Gluten exorphin C)

Structure for HMDB0059796 (Gluten exorphin C)

3D Structure for HMDB0059796 (Gluten exorphin C)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra