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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 19:28:09 UTC

Update Date

2021-09-26 23:14:59 UTC

HMDB ID

HMDB0258222

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Semax

Description

Semax belongs to the class of organic compounds known as oligopeptides. These are organic compounds containing a sequence of between three and ten alpha-amino acids joined by peptide bonds. Based on a literature review a significant number of articles have been published on Semax. This compound has been identified in human blood as reported by (PMID: 31557052 ). Semax is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Semax is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.

Structure

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


  Mrv1652309112121282D          

 57 60  0  0  0  0            999 V2000
   -3.5724   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -8.2500    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -8.6625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -5.7750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -5.7750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -9.4875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -8.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3174   -9.4471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8694  -10.0602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6979  -10.8672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4124  -11.2797    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0255  -10.7277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6899   -9.9740    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -8.6625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -8.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -9.4875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7628   -9.9724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0177  -10.7570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8427  -10.7570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0977   -9.9724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8823   -9.7175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0538   -8.9105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4954  -10.2695    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.3239  -11.0765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9370  -11.6285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7216  -11.3736    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7654  -12.4355    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.3175  -13.0486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9050  -13.7631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0980  -13.5915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0118  -12.7711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2973  -12.3586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5828  -12.7711    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2973  -11.5336    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -9.4875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
  9 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 20 24  1  0  0  0  0
 18 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 30 35  1  0  0  0  0
 28 36  1  0  0  0  0
 36 37  2  0  0  0  0
 36 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 38 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  2  0  0  0  0
 43 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  2  0  0  0  0
 47 49  1  0  0  0  0
 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
 51 52  1  0  0  0  0
 52 53  1  0  0  0  0
 49 53  1  0  0  0  0
 53 54  1  0  0  0  0
 54 55  2  0  0  0  0
 54 56  1  0  0  0  0
  5 57  1  0  0  0  0
M  END

HMDB0258222
     RDKit          3D
Semax
108111  0  0  0  0  0  0  0  0999 V2000
   11.1478   -3.3523    1.3582 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3851   -2.9531    1.4654 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.6040   -3.0021   -0.1913 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1543   -1.9391   -1.0752 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5369   -1.8368   -2.4268 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3902   -0.7944   -3.1685 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1857   -1.2452   -2.5053 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8865   -0.6494   -3.6360 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1671   -1.1934   -1.5705 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8855   -0.5069   -1.8166 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3642    1.0272   -1.7370 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9794    1.0691   -0.3680 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5521    2.3439    0.0560 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4105    3.3651   -0.6403 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2581    2.3927    1.2492 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8986   -0.7153   -0.8081 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2139   -1.5301    0.1647 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5933   -0.1556   -0.6865 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7281   -0.4080    0.3671 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5765    0.7200    1.3323 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8207    1.1447    2.0064 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4480    2.3669    1.9613 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6020    2.3253    2.6862 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6888    1.0613    3.1834 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6307    0.3573    2.7800 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3581   -1.0020    0.0805 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4181   -1.8708   -0.8261 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7003   -0.5961    0.7510 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8383   -0.1660    1.4660 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9452    0.7018    2.6170 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6524    2.1070    2.7121 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6895    3.0290    2.3737 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5037    4.3667    2.4756 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3113    4.9382    2.9117 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3073    4.0709    3.2429 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4934    2.6812    3.1405 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0030    0.0652    0.4983 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8811   -0.8296    0.4562 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1523    1.1755   -0.3303 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2016    2.1664   -0.7042 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9224    3.3827   -1.2342 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1710    2.7411   -1.8051 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4469    1.5563   -0.9285 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0097    0.3819   -1.6728 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2028   -0.2327   -2.4022 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3271    0.0943   -1.4880 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6685   -0.2093   -1.3085 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8685   -1.6152   -0.8060 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8138   -2.3257   -0.6434 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1016   -2.1918   -0.5189 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3045   -3.5888   -0.0527 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3265   -4.0307   -1.1012 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1876   -2.8115   -1.2744 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4439   -1.6755   -0.5762 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0715   -1.4853    0.7432 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2722   -1.1106    0.8026 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3963   -1.7013    1.8975 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7458   -2.4134    1.4866 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4091   -3.8396    0.4181 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4007   -3.9927    2.2278 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9313   -4.0188   -0.6155 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5510   -3.0997   -0.0577 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1343   -0.9369   -0.5520 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2398   -2.2131   -1.2485 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6303   -2.7176   -3.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9806    0.1407   -2.8176 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1628   -0.9497   -4.1794 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2270   -1.6208   -0.6419 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6087   -0.5937   -2.8309 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9913    1.2497   -2.5718 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4072    1.5454   -1.7877 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8116    0.2733   -0.2787 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2675    0.7157    0.4144 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4172    1.4968    1.7569 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3178    0.4903   -1.4846 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2702   -1.2281    1.0038 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0893    1.6223    0.8773 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8327    0.3504    2.1058 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1383    3.2609    1.4505 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4869    0.6633    3.8124 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3801   -0.6329    2.9687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4656   -1.5135    0.0504 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2382   -1.1957    1.9155 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9731    0.5840    3.1353 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2895    0.2053    3.4800 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6033    2.5523    2.0414 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2974    5.0529    2.2259 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1997    6.0084    2.9821 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6478    4.4703    3.5879 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3401    2.0491    3.4673 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7153    1.7136   -1.6627 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3763    2.3778   -0.0409 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3366    3.8059   -2.0998 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0908    4.1333   -0.4724 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0538    2.3856   -2.8462 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9449    3.5215   -1.7934 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1779    1.8583   -0.1596 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2562   -0.9231   -2.3860 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1855    0.4671   -0.5629 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3115   -0.0596   -2.2320 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4088   -4.1808   -0.2196 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6884   -3.6305    0.9540 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7932   -4.2403   -2.0288 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9150   -4.8765   -0.7161 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652309112121282D          

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 43 44  2  0  0  0  0
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 52 53  1  0  0  0  0
 49 53  1  0  0  0  0
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 54 55  2  0  0  0  0
 54 56  1  0  0  0  0
  5 57  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0258222

> <DATABASE_NAME>
hmdb

> <SMILES>
CSCCC(N)C(=O)NC(CCC(O)=O)C(=O)NC(CC1=CN=CN1)C(=O)NC(CC1=CC=CC=C1)C(=O)N1CCCC1C(=O)NCC(=O)N1CCCC1C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C37H51N9O10S/c1-57-16-13-24(38)32(50)42-25(11-12-31(48)49)33(51)43-26(18-23-19-39-21-41-23)34(52)44-27(17-22-7-3-2-4-8-22)36(54)46-15-5-9-28(46)35(53)40-20-30(47)45-14-6-10-29(45)37(55)56/h2-4,7-8,19,21,24-29H,5-6,9-18,20,38H2,1H3,(H,39,41)(H,40,53)(H,42,50)(H,43,51)(H,44,52)(H,48,49)(H,55,56)

> <INCHI_KEY>
AFEHBIGDWIGTEH-UHFFFAOYSA-N

> <FORMULA>
C37H51N9O10S

> <MOLECULAR_WEIGHT>
813.93

> <EXACT_MASS>
813.347960052

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
108

> <JCHEM_AVERAGE_POLARIZABILITY>
82.67620913234936

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-[2-({1-[2-(2-{2-[2-amino-4-(methylsulfanyl)butanamido]-4-carboxybutanamido}-3-(1H-imidazol-5-yl)propanamido)-3-phenylpropanoyl]pyrrolidin-2-yl}formamido)acetyl]pyrrolidine-2-carboxylic acid

> <ALOGPS_LOGP>
-1.21

> <JCHEM_LOGP>
-6.613441771623541

> <ALOGPS_LOGS>
-3.81

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
3.8492048859309964

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.1436862431673998

> <JCHEM_PKA_STRONGEST_BASIC>
8.132844969674647

> <JCHEM_POLAR_SURFACE_AREA>
286.32

> <JCHEM_REFRACTIVITY>
205.2258000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
21

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.27e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-[2-({1-[2-(2-{2-[2-amino-4-(methylsulfanyl)butanamido]-4-carboxybutanamido}-3-(3H-imidazol-4-yl)propanamido)-3-phenylpropanoyl]pyrrolidin-2-yl}formamido)acetyl]pyrrolidine-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0258222
     RDKit          3D
Semax
108111  0  0  0  0  0  0  0  0999 V2000
   11.1478   -3.3523    1.3582 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3851   -2.9531    1.4654 S   0  0  0  0  0  0  0  0  0  0  0  0
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    9.1543   -1.9391   -1.0752 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5369   -1.8368   -2.4268 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3902   -0.7944   -3.1685 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1857   -1.2452   -2.5053 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8865   -0.6494   -3.6360 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1671   -1.1934   -1.5705 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8855   -0.5069   -1.8166 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3642    1.0272   -1.7370 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9794    1.0691   -0.3680 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5521    2.3439    0.0560 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4105    3.3651   -0.6403 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2581    2.3927    1.2492 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8986   -0.7153   -0.8081 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2139   -1.5301    0.1647 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5933   -0.1556   -0.6865 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7281   -0.4080    0.3671 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5765    0.7200    1.3323 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8207    1.1447    2.0064 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4480    2.3669    1.9613 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6020    2.3253    2.6862 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6888    1.0613    3.1834 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6307    0.3573    2.7800 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3581   -1.0020    0.0805 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.2016    2.1664   -0.7042 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9224    3.3827   -1.2342 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1710    2.7411   -1.8051 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4469    1.5563   -0.9285 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0097    0.3819   -1.6728 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2028   -0.2327   -2.4022 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.8138   -2.3257   -0.6434 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -9.3045   -3.5888   -0.0527 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3265   -4.0307   -1.1012 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1876   -2.8115   -1.2744 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.7458   -2.4134    1.4866 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4091   -3.8396    0.4181 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4007   -3.9927    2.2278 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9313   -4.0188   -0.6155 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5510   -3.0997   -0.0577 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1343   -0.9369   -0.5520 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2398   -2.2131   -1.2485 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6303   -2.7176   -3.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9806    0.1407   -2.8176 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1628   -0.9497   -4.1794 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2270   -1.6208   -0.6419 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6087   -0.5937   -2.8309 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9913    1.2497   -2.5718 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4072    1.5454   -1.7877 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8116    0.2733   -0.2787 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2675    0.7157    0.4144 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4172    1.4968    1.7569 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3178    0.4903   -1.4846 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2702   -1.2281    1.0038 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0893    1.6223    0.8773 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8327    0.3504    2.1058 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1383    3.2609    1.4505 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4869    0.6633    3.8124 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3801   -0.6329    2.9687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4656   -1.5135    0.0504 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2382   -1.1957    1.9155 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9731    0.5840    3.1353 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2895    0.2053    3.4800 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6033    2.5523    2.0414 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2974    5.0529    2.2259 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1997    6.0084    2.9821 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6478    4.4703    3.5879 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3401    2.0491    3.4673 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7153    1.7136   -1.6627 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3763    2.3778   -0.0409 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3366    3.8059   -2.0998 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0908    4.1333   -0.4724 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0538    2.3856   -2.8462 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9449    3.5215   -1.7934 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1779    1.8583   -0.1596 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2562   -0.9231   -2.3860 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1855    0.4671   -0.5629 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3115   -0.0596   -2.2320 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4088   -4.1808   -0.2196 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6884   -3.6305    0.9540 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7932   -4.2403   -2.0288 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9150   -4.8765   -0.7161 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1841   -2.9986   -0.8208 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2823   -2.5668   -2.3381 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5005   -0.7394   -1.1885 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8015   -1.7196    2.8275 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
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M  END

HEADER    PROTEIN                                 11-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-21         0                                  
HETATM    1  C   UNK     0      -6.668 -16.170   0.000  0.00  0.00           C+0
HETATM    2  S   UNK     0      -5.335 -15.400   0.000  0.00  0.00           S+0
HETATM    3  C   UNK     0      -4.001 -16.170   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.667 -15.400   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.334 -16.170   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.000 -15.400   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       0.000 -13.860   0.000  0.00  0.00           O+0
HETATM    8  N   UNK     0       1.334 -16.170   0.000  0.00  0.00           N+0
HETATM    9  C   UNK     0       2.667 -15.400   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.667 -13.860   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       4.001 -13.090   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.001 -11.550   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       2.667 -10.780   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0       5.335 -10.780   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0       4.001 -16.170   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       4.001 -17.710   0.000  0.00  0.00           O+0
HETATM   17  N   UNK     0       5.335 -15.400   0.000  0.00  0.00           N+0
HETATM   18  C   UNK     0       6.668 -16.170   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       6.193 -17.635   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       7.223 -18.779   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       6.903 -20.285   0.000  0.00  0.00           C+0
HETATM   22  N   UNK     0       8.236 -21.055   0.000  0.00  0.00           N+0
HETATM   23  C   UNK     0       9.381 -20.025   0.000  0.00  0.00           C+0
HETATM   24  N   UNK     0       8.755 -18.618   0.000  0.00  0.00           N+0
HETATM   25  C   UNK     0       8.002 -15.400   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0       8.002 -13.860   0.000  0.00  0.00           O+0
HETATM   27  N   UNK     0       9.336 -16.170   0.000  0.00  0.00           N+0
HETATM   28  C   UNK     0      10.669 -15.400   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      10.669 -13.860   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      12.003 -13.090   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      12.003 -11.550   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      13.337 -10.780   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      14.670 -11.550   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      14.670 -13.090   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      13.337 -13.860   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      12.003 -16.170   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0      13.337 -15.400   0.000  0.00  0.00           O+0
HETATM   38  N   UNK     0      12.003 -17.710   0.000  0.00  0.00           N+0
HETATM   39  C   UNK     0      10.757 -18.615   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      11.233 -20.080   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      12.773 -20.080   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      13.249 -18.615   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      14.714 -18.139   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0      15.034 -16.633   0.000  0.00  0.00           O+0
HETATM   45  N   UNK     0      15.858 -19.170   0.000  0.00  0.00           N+0
HETATM   46  C   UNK     0      15.538 -20.676   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      16.682 -21.707   0.000  0.00  0.00           C+0
HETATM   48  O   UNK     0      18.147 -21.231   0.000  0.00  0.00           O+0
HETATM   49  N   UNK     0      16.362 -23.213   0.000  0.00  0.00           N+0
HETATM   50  C   UNK     0      17.393 -24.357   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      16.623 -25.691   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      15.116 -25.371   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      14.955 -23.839   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      13.622 -23.069   0.000  0.00  0.00           C+0
HETATM   55  O   UNK     0      12.288 -23.839   0.000  0.00  0.00           O+0
HETATM   56  O   UNK     0      13.622 -21.529   0.000  0.00  0.00           O+0
HETATM   57  N   UNK     0      -1.334 -17.710   0.000  0.00  0.00           N+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6   57                                                  
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9                                                       
CONECT    9    8   10   15                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12                                                            
CONECT   15    9   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18                                                       
CONECT   18   17   19   25                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21   24                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   20                                                       
CONECT   25   18   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25   28                                                       
CONECT   28   27   29   36                                                  
CONECT   29   28   30                                                       
CONECT   30   29   31   35                                                  
CONECT   31   30   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   30                                                       
CONECT   36   28   37   38                                                  
CONECT   37   36                                                            
CONECT   38   36   39   42                                                  
CONECT   39   38   40                                                       
CONECT   40   39   41                                                       
CONECT   41   40   42                                                       
CONECT   42   41   38   43                                                  
CONECT   43   42   44   45                                                  
CONECT   44   43                                                            
CONECT   45   43   46                                                       
CONECT   46   45   47                                                       
CONECT   47   46   48   49                                                  
CONECT   48   47                                                            
CONECT   49   47   50   53                                                  
CONECT   50   49   51                                                       
CONECT   51   50   52                                                       
CONECT   52   51   53                                                       
CONECT   53   52   49   54                                                  
CONECT   54   53   55   56                                                  
CONECT   55   54                                                            
CONECT   56   54                                                            
CONECT   57    5                                                            
MASTER        0    0    0    0    0    0    0    0   57    0  120    0
END

COMPND    HMDB0258222
HETATM    1  C1  UNL     1      11.148  -3.352   1.358  1.00  0.00           C  
HETATM    2  S1  UNL     1       9.385  -2.953   1.465  1.00  0.00           S  
HETATM    3  C2  UNL     1       8.604  -3.002  -0.191  1.00  0.00           C  
HETATM    4  C3  UNL     1       9.154  -1.939  -1.075  1.00  0.00           C  
HETATM    5  C4  UNL     1       8.537  -1.837  -2.427  1.00  0.00           C  
HETATM    6  N1  UNL     1       9.390  -0.794  -3.169  1.00  0.00           N  
HETATM    7  C5  UNL     1       7.186  -1.245  -2.505  1.00  0.00           C  
HETATM    8  O1  UNL     1       6.886  -0.649  -3.636  1.00  0.00           O  
HETATM    9  N2  UNL     1       6.167  -1.193  -1.570  1.00  0.00           N  
HETATM   10  C6  UNL     1       4.885  -0.507  -1.817  1.00  0.00           C  
HETATM   11  C7  UNL     1       5.364   1.027  -1.737  1.00  0.00           C  
HETATM   12  C8  UNL     1       5.979   1.069  -0.368  1.00  0.00           C  
HETATM   13  C9  UNL     1       6.552   2.344   0.056  1.00  0.00           C  
HETATM   14  O2  UNL     1       6.411   3.365  -0.640  1.00  0.00           O  
HETATM   15  O3  UNL     1       7.258   2.393   1.249  1.00  0.00           O  
HETATM   16  C10 UNL     1       3.899  -0.715  -0.808  1.00  0.00           C  
HETATM   17  O4  UNL     1       4.214  -1.530   0.165  1.00  0.00           O  
HETATM   18  N3  UNL     1       2.593  -0.156  -0.686  1.00  0.00           N  
HETATM   19  C11 UNL     1       1.728  -0.408   0.367  1.00  0.00           C  
HETATM   20  C12 UNL     1       1.576   0.720   1.332  1.00  0.00           C  
HETATM   21  C13 UNL     1       2.821   1.145   2.006  1.00  0.00           C  
HETATM   22  C14 UNL     1       3.448   2.367   1.961  1.00  0.00           C  
HETATM   23  N4  UNL     1       4.602   2.325   2.686  1.00  0.00           N  
HETATM   24  C15 UNL     1       4.689   1.061   3.183  1.00  0.00           C  
HETATM   25  N5  UNL     1       3.631   0.357   2.780  1.00  0.00           N  
HETATM   26  C16 UNL     1       0.358  -1.002   0.080  1.00  0.00           C  
HETATM   27  O5  UNL     1       0.418  -1.871  -0.826  1.00  0.00           O  
HETATM   28  N6  UNL     1      -0.700  -0.596   0.751  1.00  0.00           N  
HETATM   29  C17 UNL     1      -1.838  -0.166   1.466  1.00  0.00           C  
HETATM   30  C18 UNL     1      -1.945   0.702   2.617  1.00  0.00           C  
HETATM   31  C19 UNL     1      -1.652   2.107   2.712  1.00  0.00           C  
HETATM   32  C20 UNL     1      -2.689   3.029   2.374  1.00  0.00           C  
HETATM   33  C21 UNL     1      -2.504   4.367   2.476  1.00  0.00           C  
HETATM   34  C22 UNL     1      -1.311   4.938   2.912  1.00  0.00           C  
HETATM   35  C23 UNL     1      -0.307   4.071   3.243  1.00  0.00           C  
HETATM   36  C24 UNL     1      -0.493   2.681   3.140  1.00  0.00           C  
HETATM   37  C25 UNL     1      -3.003   0.065   0.498  1.00  0.00           C  
HETATM   38  O6  UNL     1      -3.881  -0.830   0.456  1.00  0.00           O  
HETATM   39  N7  UNL     1      -3.152   1.176  -0.330  1.00  0.00           N  
HETATM   40  C26 UNL     1      -2.202   2.166  -0.704  1.00  0.00           C  
HETATM   41  C27 UNL     1      -2.922   3.383  -1.234  1.00  0.00           C  
HETATM   42  C28 UNL     1      -4.171   2.741  -1.805  1.00  0.00           C  
HETATM   43  C29 UNL     1      -4.447   1.556  -0.928  1.00  0.00           C  
HETATM   44  C30 UNL     1      -5.010   0.382  -1.673  1.00  0.00           C  
HETATM   45  O7  UNL     1      -4.203  -0.233  -2.402  1.00  0.00           O  
HETATM   46  N8  UNL     1      -6.327   0.094  -1.488  1.00  0.00           N  
HETATM   47  C31 UNL     1      -7.669  -0.209  -1.308  1.00  0.00           C  
HETATM   48  C32 UNL     1      -7.868  -1.615  -0.806  1.00  0.00           C  
HETATM   49  O8  UNL     1      -6.814  -2.326  -0.643  1.00  0.00           O  
HETATM   50  N9  UNL     1      -9.102  -2.192  -0.519  1.00  0.00           N  
HETATM   51  C33 UNL     1      -9.305  -3.589  -0.053  1.00  0.00           C  
HETATM   52  C34 UNL     1     -10.327  -4.031  -1.101  1.00  0.00           C  
HETATM   53  C35 UNL     1     -11.188  -2.811  -1.274  1.00  0.00           C  
HETATM   54  C36 UNL     1     -10.444  -1.675  -0.576  1.00  0.00           C  
HETATM   55  C37 UNL     1     -11.071  -1.485   0.743  1.00  0.00           C  
HETATM   56  O9  UNL     1     -12.272  -1.111   0.803  1.00  0.00           O  
HETATM   57  O10 UNL     1     -10.396  -1.701   1.897  1.00  0.00           O  
HETATM   58  H1  UNL     1      11.746  -2.413   1.487  1.00  0.00           H  
HETATM   59  H2  UNL     1      11.409  -3.840   0.418  1.00  0.00           H  
HETATM   60  H3  UNL     1      11.401  -3.993   2.228  1.00  0.00           H  
HETATM   61  H4  UNL     1       8.931  -4.019  -0.615  1.00  0.00           H  
HETATM   62  H5  UNL     1       7.551  -3.100  -0.058  1.00  0.00           H  
HETATM   63  H6  UNL     1       9.134  -0.937  -0.552  1.00  0.00           H  
HETATM   64  H7  UNL     1      10.240  -2.213  -1.248  1.00  0.00           H  
HETATM   65  H8  UNL     1       8.630  -2.718  -3.000  1.00  0.00           H  
HETATM   66  H9  UNL     1       8.981   0.141  -2.818  1.00  0.00           H  
HETATM   67  H10 UNL     1       9.163  -0.950  -4.179  1.00  0.00           H  
HETATM   68  H11 UNL     1       6.227  -1.621  -0.642  1.00  0.00           H  
HETATM   69  H12 UNL     1       4.609  -0.594  -2.831  1.00  0.00           H  
HETATM   70  H13 UNL     1       5.991   1.250  -2.572  1.00  0.00           H  
HETATM   71  H14 UNL     1       4.407   1.545  -1.788  1.00  0.00           H  
HETATM   72  H15 UNL     1       6.812   0.273  -0.279  1.00  0.00           H  
HETATM   73  H16 UNL     1       5.268   0.716   0.414  1.00  0.00           H  
HETATM   74  H17 UNL     1       7.417   1.497   1.757  1.00  0.00           H  
HETATM   75  H18 UNL     1       2.318   0.490  -1.485  1.00  0.00           H  
HETATM   76  H19 UNL     1       2.270  -1.228   1.004  1.00  0.00           H  
HETATM   77  H20 UNL     1       1.089   1.622   0.877  1.00  0.00           H  
HETATM   78  H21 UNL     1       0.833   0.350   2.106  1.00  0.00           H  
HETATM   79  H22 UNL     1       3.138   3.261   1.451  1.00  0.00           H  
HETATM   80  H23 UNL     1       5.487   0.663   3.812  1.00  0.00           H  
HETATM   81  H24 UNL     1       3.380  -0.633   2.969  1.00  0.00           H  
HETATM   82  H25 UNL     1      -1.466  -1.514   0.050  1.00  0.00           H  
HETATM   83  H26 UNL     1      -2.238  -1.196   1.916  1.00  0.00           H  
HETATM   84  H27 UNL     1      -2.973   0.584   3.135  1.00  0.00           H  
HETATM   85  H28 UNL     1      -1.290   0.205   3.480  1.00  0.00           H  
HETATM   86  H29 UNL     1      -3.603   2.552   2.041  1.00  0.00           H  
HETATM   87  H30 UNL     1      -3.297   5.053   2.226  1.00  0.00           H  
HETATM   88  H31 UNL     1      -1.200   6.008   2.982  1.00  0.00           H  
HETATM   89  H32 UNL     1       0.648   4.470   3.588  1.00  0.00           H  
HETATM   90  H33 UNL     1       0.340   2.049   3.467  1.00  0.00           H  
HETATM   91  H34 UNL     1      -1.715   1.714  -1.663  1.00  0.00           H  
HETATM   92  H35 UNL     1      -1.376   2.378  -0.041  1.00  0.00           H  
HETATM   93  H36 UNL     1      -2.337   3.806  -2.100  1.00  0.00           H  
HETATM   94  H37 UNL     1      -3.091   4.133  -0.472  1.00  0.00           H  
HETATM   95  H38 UNL     1      -4.054   2.386  -2.846  1.00  0.00           H  
HETATM   96  H39 UNL     1      -4.945   3.522  -1.793  1.00  0.00           H  
HETATM   97  H40 UNL     1      -5.178   1.858  -0.160  1.00  0.00           H  
HETATM   98  H41 UNL     1      -6.256  -0.923  -2.386  1.00  0.00           H  
HETATM   99  H42 UNL     1      -8.185   0.467  -0.563  1.00  0.00           H  
HETATM  100  H43 UNL     1      -8.311  -0.060  -2.232  1.00  0.00           H  
HETATM  101  H44 UNL     1      -8.409  -4.181  -0.220  1.00  0.00           H  
HETATM  102  H45 UNL     1      -9.688  -3.630   0.954  1.00  0.00           H  
HETATM  103  H46 UNL     1      -9.793  -4.240  -2.029  1.00  0.00           H  
HETATM  104  H47 UNL     1     -10.915  -4.876  -0.716  1.00  0.00           H  
HETATM  105  H48 UNL     1     -12.184  -2.999  -0.821  1.00  0.00           H  
HETATM  106  H49 UNL     1     -11.282  -2.567  -2.338  1.00  0.00           H  
HETATM  107  H50 UNL     1     -10.501  -0.739  -1.188  1.00  0.00           H  
HETATM  108  H51 UNL     1     -10.802  -1.720   2.827  1.00  0.00           H  
CONECT    1    2   58   59   60
CONECT    2    3
CONECT    3    4   61   62
CONECT    4    5   63   64
CONECT    5    6    7   65
CONECT    6   66   67
CONECT    7    8    8    9
CONECT    9   10   68
CONECT   10   11   16   69
CONECT   11   12   70   71
CONECT   12   13   72   73
CONECT   13   14   14   15
CONECT   15   74
CONECT   16   17   17   18
CONECT   18   19   75
CONECT   19   20   26   76
CONECT   20   21   77   78
CONECT   21   22   22   25
CONECT   22   23   79
CONECT   23   24   24
CONECT   24   25   80
CONECT   25   81
CONECT   26   27   27   28
CONECT   28   29   82
CONECT   29   30   37   83
CONECT   30   31   84   85
CONECT   31   32   32   36
CONECT   32   33   86
CONECT   33   34   34   87
CONECT   34   35   88
CONECT   35   36   36   89
CONECT   36   90
CONECT   37   38   38   39
CONECT   39   40   43
CONECT   40   41   91   92
CONECT   41   42   93   94
CONECT   42   43   95   96
CONECT   43   44   97
CONECT   44   45   45   46
CONECT   46   47   98
CONECT   47   48   99  100
CONECT   48   49   49   50
CONECT   50   51   54
CONECT   51   52  101  102
CONECT   52   53  103  104
CONECT   53   54  105  106
CONECT   54   55  107
CONECT   55   56   56   57
CONECT   57  108
END

HMDB0258222
     RDKit          3D
Semax
108111  0  0  0  0  0  0  0  0999 V2000
   11.1478   -3.3523    1.3582 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3851   -2.9531    1.4654 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.6040   -3.0021   -0.1913 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1543   -1.9391   -1.0752 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5369   -1.8368   -2.4268 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3902   -0.7944   -3.1685 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1857   -1.2452   -2.5053 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8865   -0.6494   -3.6360 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1671   -1.1934   -1.5705 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8855   -0.5069   -1.8166 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3642    1.0272   -1.7370 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9794    1.0691   -0.3680 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5521    2.3439    0.0560 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4105    3.3651   -0.6403 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2581    2.3927    1.2492 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8986   -0.7153   -0.8081 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2139   -1.5301    0.1647 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5933   -0.1556   -0.6865 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7281   -0.4080    0.3671 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5765    0.7200    1.3323 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8207    1.1447    2.0064 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4480    2.3669    1.9613 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6020    2.3253    2.6862 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6888    1.0613    3.1834 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6307    0.3573    2.7800 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3581   -1.0020    0.0805 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4181   -1.8708   -0.8261 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7003   -0.5961    0.7510 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8383   -0.1660    1.4660 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9452    0.7018    2.6170 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6524    2.1070    2.7121 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6895    3.0290    2.3737 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5037    4.3667    2.4756 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3113    4.9382    2.9117 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3073    4.0709    3.2429 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4934    2.6812    3.1405 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0030    0.0652    0.4983 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8811   -0.8296    0.4562 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1523    1.1755   -0.3303 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2016    2.1664   -0.7042 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9224    3.3827   -1.2342 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1710    2.7411   -1.8051 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4469    1.5563   -0.9285 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0097    0.3819   -1.6728 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2028   -0.2327   -2.4022 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3271    0.0943   -1.4880 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6685   -0.2093   -1.3085 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8685   -1.6152   -0.8060 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8138   -2.3257   -0.6434 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1016   -2.1918   -0.5189 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3045   -3.5888   -0.0527 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3265   -4.0307   -1.1012 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1876   -2.8115   -1.2744 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4439   -1.6755   -0.5762 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0715   -1.4853    0.7432 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2722   -1.1106    0.8026 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3963   -1.7013    1.8975 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7458   -2.4134    1.4866 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4091   -3.8396    0.4181 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4007   -3.9927    2.2278 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9313   -4.0188   -0.6155 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5510   -3.0997   -0.0577 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1343   -0.9369   -0.5520 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2398   -2.2131   -1.2485 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6303   -2.7176   -3.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9806    0.1407   -2.8176 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1628   -0.9497   -4.1794 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2270   -1.6208   -0.6419 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6087   -0.5937   -2.8309 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9913    1.2497   -2.5718 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4072    1.5454   -1.7877 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8116    0.2733   -0.2787 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2675    0.7157    0.4144 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4172    1.4968    1.7569 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3178    0.4903   -1.4846 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2702   -1.2281    1.0038 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0893    1.6223    0.8773 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8327    0.3504    2.1058 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1383    3.2609    1.4505 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4869    0.6633    3.8124 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3801   -0.6329    2.9687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4656   -1.5135    0.0504 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2382   -1.1957    1.9155 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9731    0.5840    3.1353 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2895    0.2053    3.4800 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6033    2.5523    2.0414 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2974    5.0529    2.2259 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1997    6.0084    2.9821 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6478    4.4703    3.5879 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3401    2.0491    3.4673 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7153    1.7136   -1.6627 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3763    2.3778   -0.0409 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3366    3.8059   -2.0998 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0908    4.1333   -0.4724 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0538    2.3856   -2.8462 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9449    3.5215   -1.7934 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1779    1.8583   -0.1596 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2562   -0.9231   -2.3860 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1855    0.4671   -0.5629 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3115   -0.0596   -2.2320 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4088   -4.1808   -0.2196 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6884   -3.6305    0.9540 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7932   -4.2403   -2.0288 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9150   -4.8765   -0.7161 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1841   -2.9986   -0.8208 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2823   -2.5668   -2.3381 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5005   -0.7394   -1.1885 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8015   -1.7196    2.8275 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 10 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 19 26  1  0
 26 27  2  0
 26 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  2  0
 29 37  1  0
 37 38  2  0
 37 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  2  0
 44 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  2  0
 48 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  2  0
 55 57  1  0
 25 21  1  0
 36 31  1  0
 43 39  1  0
 54 50  1  0
  1 58  1  0
  1 59  1  0
  1 60  1  0
  3 61  1  0
  3 62  1  0
  4 63  1  0
  4 64  1  0
  5 65  1  0
  6 66  1  0
  6 67  1  0
  9 68  1  0
 10 69  1  0
 11 70  1  0
 11 71  1  0
 12 72  1  0
 12 73  1  0
 15 74  1  0
 18 75  1  0
 19 76  1  0
 20 77  1  0
 20 78  1  0
 22 79  1  0
 24 80  1  0
 25 81  1  0
 28 82  1  0
 29 83  1  0
 30 84  1  0
 30 85  1  0
 32 86  1  0
 33 87  1  0
 34 88  1  0
 35 89  1  0
 36 90  1  0
 40 91  1  0
 40 92  1  0
 41 93  1  0
 41 94  1  0
 42 95  1  0
 42 96  1  0
 43 97  1  0
 46 98  1  0
 47 99  1  0
 47100  1  0
 51101  1  0
 51102  1  0
 52103  1  0
 52104  1  0
 53105  1  0
 53106  1  0
 54107  1  0
 57108  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
1-{2-[({1-[2-({2-[(2-{[2-amino-1-hydroxy-4-(methylsulfanyl)butylidene]amino}-4-carboxy-1-hydroxybutylidene)amino]-1-hydroxy-3-(1H-imidazol-5-yl)propylidene}amino)-3-phenylpropanoyl]pyrrolidin-2-yl}(hydroxy)methylidene)amino]acetyl}pyrrolidine-2-carboxylate	HMDB
1-{2-[({1-[2-({2-[(2-{[2-amino-1-hydroxy-4-(methylsulphanyl)butylidene]amino}-4-carboxy-1-hydroxybutylidene)amino]-1-hydroxy-3-(1H-imidazol-5-yl)propylidene}amino)-3-phenylpropanoyl]pyrrolidin-2-yl}(hydroxy)methylidene)amino]acetyl}pyrrolidine-2-carboxylate	HMDB
1-{2-[({1-[2-({2-[(2-{[2-amino-1-hydroxy-4-(methylsulphanyl)butylidene]amino}-4-carboxy-1-hydroxybutylidene)amino]-1-hydroxy-3-(1H-imidazol-5-yl)propylidene}amino)-3-phenylpropanoyl]pyrrolidin-2-yl}(hydroxy)methylidene)amino]acetyl}pyrrolidine-2-carboxylic acid	HMDB
Pro-gly-pro-acth (4-7)	HMDB

Chemical Formula

C₃₇H₅₁N₉O₁₀S

Average Molecular Weight

813.93

Monoisotopic Molecular Weight

813.347960052

IUPAC Name

1-[2-({1-[2-(2-{2-[2-amino-4-(methylsulfanyl)butanamido]-4-carboxybutanamido}-3-(1H-imidazol-5-yl)propanamido)-3-phenylpropanoyl]pyrrolidin-2-yl}formamido)acetyl]pyrrolidine-2-carboxylic acid

Traditional Name

1-[2-({1-[2-(2-{2-[2-amino-4-(methylsulfanyl)butanamido]-4-carboxybutanamido}-3-(3H-imidazol-4-yl)propanamido)-3-phenylpropanoyl]pyrrolidin-2-yl}formamido)acetyl]pyrrolidine-2-carboxylic acid

CAS Registry Number

Not Available

SMILES

CSCCC(N)C(=O)NC(CCC(O)=O)C(=O)NC(CC1=CN=CN1)C(=O)NC(CC1=CC=CC=C1)C(=O)N1CCCC1C(=O)NCC(=O)N1CCCC1C(O)=O

InChI Identifier

InChI=1S/C37H51N9O10S/c1-57-16-13-24(38)32(50)42-25(11-12-31(48)49)33(51)43-26(18-23-19-39-21-41-23)34(52)44-27(17-22-7-3-2-4-8-22)36(54)46-15-5-9-28(46)35(53)40-20-30(47)45-14-6-10-29(45)37(55)56/h2-4,7-8,19,21,24-29H,5-6,9-18,20,38H2,1H3,(H,39,41)(H,40,53)(H,42,50)(H,43,51)(H,44,52)(H,48,49)(H,55,56)

InChI Key

AFEHBIGDWIGTEH-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as oligopeptides. These are organic compounds containing a sequence of between three and ten alpha-amino acids joined by peptide bonds.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Oligopeptides

Alternative Parents

Substituents

Alpha-oligopeptide
Histidine or derivatives
Glutamic acid or derivatives
Methionine or derivatives
Proline or derivatives
N-acyl-alpha-amino acid
N-acyl-alpha amino acid or derivatives
Alpha-amino acid amide
N-substituted-alpha-amino acid
Alpha-amino acid or derivatives
Amphetamine or derivatives
Imidazolyl carboxylic acid derivative
N-acylpyrrolidine
Pyrrolidine carboxylic acid
Pyrrolidine carboxylic acid or derivatives
Pyrrolidine-2-carboxamide
Monocyclic benzene moiety
Dicarboxylic acid or derivatives
Fatty amide
N-acyl-amine
Fatty acyl
Benzenoid
Tertiary carboxylic acid amide
Heteroaromatic compound
Pyrrolidine
Azole
Imidazole
Secondary carboxylic acid amide
Amino acid or derivatives
Amino acid
Carboxamide group
Dialkylthioether
Organoheterocyclic compound
Sulfenyl compound
Thioether
Azacycle
Carboxylic acid
Primary amine
Organic oxygen compound
Organic oxide
Carbonyl group
Organic nitrogen compound
Hydrocarbon derivative
Primary aliphatic amine
Amine
Organonitrogen compound
Organooxygen compound
Organosulfur compound
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (PMID: 31557052)

Process

Not Available

Role

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
logP	-1.2	ALOGPS
logP	-6.6	ChemAxon
logS	-3.8	ALOGPS
pKa (Strongest Acidic)	3.14	ChemAxon
pKa (Strongest Basic)	8.13	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	12	ChemAxon
Hydrogen Donor Count	8	ChemAxon
Polar Surface Area	286.32 Å²	ChemAxon
Rotatable Bond Count	21	ChemAxon
Refractivity	205.23 m³·mol⁻¹	ChemAxon
Polarizability	82.68 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]+	269.947	30932474
DeepCCS	[M-H]-	268.122	30932474
DeepCCS	[M-2H]-	301.566	30932474
DeepCCS	[M+Na]+	275.553	30932474
AllCCS	[M+H]+	269.8	32859911
AllCCS	[M+H-H2O]+	270.0	32859911
AllCCS	[M+NH4]+	269.5	32859911
AllCCS	[M+Na]+	269.4	32859911
AllCCS	[M-H]-	239.2	32859911
AllCCS	[M+Na-2H]-	243.6	32859911
AllCCS	[M+HCOO]-	248.5	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.	2.42 minutes	32390414
Predicted by Siyang on May 30, 2022	12.8208 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	7.78 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	1657.1 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	167.1 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	175.2 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	172.6 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	111.7 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	334.4 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	448.1 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	1171.8 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	889.3 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	410.6 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	1243.4 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	303.6 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	306.6 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	328.2 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	665.8 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	168.7 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Semax	CSCCC(N)C(=O)NC(CCC(O)=O)C(=O)NC(CC1=CN=CN1)C(=O)NC(CC1=CC=CC=C1)C(=O)N1CCCC1C(=O)NCC(=O)N1CCCC1C(O)=O	5644.7	Standard polar	33892256
Semax	CSCCC(N)C(=O)NC(CCC(O)=O)C(=O)NC(CC1=CN=CN1)C(=O)NC(CC1=CC=CC=C1)C(=O)N1CCCC1C(=O)NCC(=O)N1CCCC1C(O)=O	4171.8	Standard non polar	33892256
Semax	CSCCC(N)C(=O)NC(CCC(O)=O)C(=O)NC(CC1=CN=CN1)C(=O)NC(CC1=CC=CC=C1)C(=O)N1CCCC1C(=O)NCC(=O)N1CCCC1C(O)=O	7128.7	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 - Semax GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Semax GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Semax GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Semax GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Semax GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Semax GC-MS (TMS_1_6) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Semax GC-MS (TMS_1_7) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Semax GC-MS (TMS_1_8) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	31557052	details

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

14542490

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Semax

METLIN ID

Not Available

PubChem Compound

13068166

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

Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]

Showing metabocard for Semax (HMDB0258222)

MOL for HMDB0258222 (Semax)

3D MOL for HMDB0258222 (Semax)

3D SDF for HMDB0258222 (Semax)

3D-SDF for HMDB0258222 (Semax)

PDB for HMDB0258222 (Semax)

3D PDB for HMDB0258222 (Semax)

SMILES for HMDB0258222 (Semax)

INCHI for HMDB0258222 (Semax)

Structure for HMDB0258222 (Semax)

3D Structure for HMDB0258222 (Semax)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra