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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 20:58:24 UTC

Update Date

2021-09-26 23:16:21 UTC

HMDB ID

HMDB0259054

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Thymoctonan

Description

Thymoctonan, also known as THF-gamma2, 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 very few articles have been published on Thymoctonan. This compound has been identified in human blood as reported by (PMID: 31557052 ). Thymoctonan is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Thymoctonan 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


  Mrv1652309112122582D          

 65 66  0  0  0  0            999 V2000
   -8.4112   -2.4304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6042   -2.6019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3492   -3.3866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0522   -1.9888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2452   -2.1604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6931   -1.5473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9481   -0.7627    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8862   -1.7188    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3341   -1.1057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5891   -0.3211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0371    0.2920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2920    1.0766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0990    1.2482    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7400    1.6897    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5272   -1.2772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2722   -2.0619    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9751   -0.6641    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1682   -0.8357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9132   -1.6203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1063   -1.7918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5542   -1.1787    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8513   -2.5764    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6161   -0.2226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8711    0.5620    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8092   -0.3941    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2571    0.2190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5498    0.0475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8048   -0.7372    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1019    0.6606    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9303    1.4675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6448    1.8800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2579    1.3280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9224    0.5743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3349   -0.1401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9224   -0.8546    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1599   -0.1401    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.8546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1599   -1.5691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.2836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1599   -2.9980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1599   -4.4270    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3974   -0.8546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8099   -0.1401    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8099   -1.5691    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6349   -1.5691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0474   -0.8546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8724   -0.8546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2849   -0.1401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1099   -0.1401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5224   -0.8546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1099   -1.5691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2849   -1.5691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0474   -2.2836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6349   -2.9980    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8724   -2.2836    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2849   -2.9980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1099   -2.9980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5224   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3474   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1099   -4.4270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8724   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2849   -4.4270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0474   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9902   -2.9450    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
  2  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
 20 22  1  0  0  0  0
 18 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 29 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 34 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
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 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 37 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  1  0  0  0  0
 48 49  2  0  0  0  0
 49 50  1  0  0  0  0
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 51 52  1  0  0  0  0
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 48 53  1  0  0  0  0
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 56 57  1  0  0  0  0
 57 58  1  0  0  0  0
 58 59  1  0  0  0  0
 59 60  1  0  0  0  0
 59 61  1  0  0  0  0
 57 62  1  0  0  0  0
 62 63  2  0  0  0  0
 62 64  1  0  0  0  0
  5 65  1  0  0  0  0
M  END

HMDB0259054
     RDKit          3D
Thymoctonan
132133  0  0  0  0  0  0  0  0999 V2000
   11.9783    2.8962    0.5809 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1495    2.1543   -0.6953 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5977    2.2209   -1.0735 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7009    0.6607   -0.6216 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2857    0.7237   -0.1511 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6351    1.6987   -1.1178 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4492   -0.4639   -0.2540 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1029   -0.7420   -1.5274 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9712   -1.2631    0.8320 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8579   -2.2004    0.2780 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6451   -3.2069    1.3492 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8060   -4.1501    1.6656 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9654   -5.0221    0.4404 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9353   -5.7452    0.3405 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9808   -4.9713   -0.5677 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8169   -1.1322    0.5055 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2292   -1.1816    1.6613 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4671   -0.0838   -0.3804 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5143    0.9573    0.2671 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3923    2.2238    0.3643 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4956    3.2536    0.9308 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2456    4.2833    0.1791 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8740    3.2524    2.1201 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3600    0.8772   -0.1840 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4986    1.0214   -1.3716 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1236    0.4018    0.6408 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0851    0.0136    1.3045 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3100   -1.0477    0.5734 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7005   -1.8983    1.3490 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1641   -1.1607   -0.8414 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3248   -2.3609   -1.5978 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6243   -2.1812   -2.8967 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3445   -1.0800   -2.5862 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4855   -0.1257   -1.6976 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5815    0.3190   -0.7015 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4664    0.1779    0.5487 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8104    0.8787   -1.1904 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9052    0.8827   -0.3455 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7355   -0.0164    0.8948 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5752   -1.4682    0.6624 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6256   -2.2157   -0.0785 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9743   -2.2902    0.5704 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9880   -3.0411    1.8515 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2460    1.2324   -0.5308 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7784    1.4675   -1.6588 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0835    1.3265    0.6716 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4242    1.3747    0.7794 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0222    0.2921   -0.2322 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6652   -0.8292    0.2791 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3026   -1.6517   -0.7122 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8622   -2.8620   -0.2985 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8594   -3.3943    0.9173 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2281   -2.5743    1.9798 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7440   -1.4170    1.5082 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2176    2.5647    0.5748 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8036    3.7491    0.7113 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5496    2.2064    0.1246 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3775    3.1625   -0.4124 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5786    2.4779   -1.0414 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3204    1.5972   -0.0392 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4910    0.9876   -0.7653 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6604    2.2801    1.2185 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6314    4.3376    0.3628 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3566    4.6858    1.5016 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3450    5.3929   -0.3667 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9177    2.2522    1.4539 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0515    3.5299    0.5290 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7855    3.6384    0.7322 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5222    2.6216   -1.4739 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.8203    3.1811   -1.5191 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.1845    2.1946   -0.0799 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.8789    1.3399   -1.6821 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3525    0.1540    0.0655 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7337    0.3381   -1.6781 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2241    1.1396    0.8583 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0455    1.1616   -1.7484 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0908    2.3013   -0.5284 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2011   -1.2436    1.7390 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0242   -2.4370   -0.7035 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4768   -2.6271    2.3136 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7217   -3.7750    1.2498 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4233   -4.8451    2.4640 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7179   -3.6768    1.9229 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0584   -5.4994   -1.4180 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7433    0.1468   -1.2871 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6129    0.5658    1.3776 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6641    2.4050   -0.6286 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2592    1.9958    1.0260 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4664    2.3746    2.5411 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3698    1.1828   -0.1338 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6003   -0.7286    2.1765 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4918    0.6557    1.9901 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4111   -2.5931   -1.7207 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8878   -3.2390   -1.0783 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.7810   -0.5792   -3.4021 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.3011   -3.3249   -0.0545 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7192   -2.5970   -0.1679 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1820   -1.2769    0.9437 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5622   -3.9404    1.6596 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4774   -2.4850    2.5640 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4585    1.5220    1.5641 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7262    1.0217    1.8667 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4706    0.8774   -1.0388 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0236   -0.0016   -0.7570 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3153   -1.3848   -1.7616 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3135   -3.5118   -1.1414 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2823   -4.3356    1.1756 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2400   -3.0297    2.9155 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2173   -0.8187    2.3468 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7940    1.1628    0.2521 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0
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  2  4  1  0
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 65132  1  0
M  END


  Mrv1652309112122582D          

 65 66  0  0  0  0            999 V2000
   -8.4112   -2.4304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6042   -2.6019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3492   -3.3866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0522   -1.9888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2452   -2.1604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6931   -1.5473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9481   -0.7627    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8862   -1.7188    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3341   -1.1057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5891   -0.3211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0371    0.2920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2920    1.0766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0990    1.2482    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7400    1.6897    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5272   -1.2772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2722   -2.0619    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.5498    0.0475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.2579    1.3280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9224    0.5743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.1599   -1.5691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.2836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1599   -2.9980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1599   -4.4270    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3974   -0.8546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8099   -0.1401    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8099   -1.5691    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6349   -1.5691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0474   -0.8546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8724   -0.8546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2849   -0.1401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1099   -0.1401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5224   -0.8546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2849   -2.9980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.5224   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3474   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2849   -4.4270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0474   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9902   -2.9450    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
  2  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
 20 22  1  0  0  0  0
 18 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 29 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 34 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 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
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 37 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  1  0  0  0  0
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 49 50  1  0  0  0  0
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 51 52  1  0  0  0  0
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 56 57  1  0  0  0  0
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 58 59  1  0  0  0  0
 59 60  1  0  0  0  0
 59 61  1  0  0  0  0
 57 62  1  0  0  0  0
 62 63  2  0  0  0  0
 62 64  1  0  0  0  0
  5 65  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0259054

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C43H67N9O13/c1-24(2)19-27(45)37(58)47-29(15-16-35(54)55)40(61)50-31(22-36(56)57)38(59)46-23-34(53)52-18-10-14-33(52)42(63)48-28(13-8-9-17-44)39(60)49-30(21-26-11-6-5-7-12-26)41(62)51-32(43(64)65)20-25(3)4/h5-7,11-12,24-25,27-33H,8-10,13-23,44-45H2,1-4H3,(H,46,59)(H,47,58)(H,48,63)(H,49,60)(H,50,61)(H,51,62)(H,54,55)(H,56,57)(H,64,65)

> <INCHI_KEY>
NYJVPTKMDYSZDU-UHFFFAOYSA-N

> <FORMULA>
C43H67N9O13

> <MOLECULAR_WEIGHT>
918.059

> <EXACT_MASS>
917.485833253

> <JCHEM_ACCEPTOR_COUNT>
15

> <JCHEM_ATOM_COUNT>
132

> <JCHEM_AVERAGE_POLARIZABILITY>
95.02948861618735

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
11

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[2-(6-amino-2-{[1-(2-{2-[2-(2-amino-4-methylpentanamido)-4-carboxybutanamido]-3-carboxypropanamido}acetyl)pyrrolidin-2-yl]formamido}hexanamido)-3-phenylpropanamido]-4-methylpentanoic acid

> <ALOGPS_LOGP>
-2.81

> <JCHEM_LOGP>
-6.4512594104189365

> <ALOGPS_LOGS>
-4.68

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
3.525862568734773

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.0049450308992984

> <JCHEM_PKA_STRONGEST_BASIC>
10.201369137682688

> <JCHEM_POLAR_SURFACE_AREA>
358.8499999999999

> <JCHEM_REFRACTIVITY>
230.87850000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
29

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.92e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-[2-(6-amino-2-{[1-(2-{2-[2-(2-amino-4-methylpentanamido)-4-carboxybutanamido]-3-carboxypropanamido}acetyl)pyrrolidin-2-yl]formamido}hexanamido)-3-phenylpropanamido]-4-methylpentanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0259054
     RDKit          3D
Thymoctonan
132133  0  0  0  0  0  0  0  0999 V2000
   11.9783    2.8962    0.5809 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1495    2.1543   -0.6953 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5977    2.2209   -1.0735 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7009    0.6607   -0.6216 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2857    0.7237   -0.1511 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6351    1.6987   -1.1178 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4492   -0.4639   -0.2540 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1029   -0.7420   -1.5274 O   0  0  0  0  0  0  0  0  0  0  0  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     -15.701  -4.537   0.000  0.00  0.00           C+0
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HETATM   38  C   UNK     0       5.898  -2.929   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       6.668  -4.263   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       5.898  -5.596   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       6.668  -6.930   0.000  0.00  0.00           C+0
HETATM   42  N   UNK     0       5.898  -8.264   0.000  0.00  0.00           N+0
HETATM   43  C   UNK     0       8.208  -1.595   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0       8.978  -0.262   0.000  0.00  0.00           O+0
HETATM   45  N   UNK     0       8.978  -2.929   0.000  0.00  0.00           N+0
HETATM   46  C   UNK     0      10.518  -2.929   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      11.288  -1.595   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      12.828  -1.595   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      13.598  -0.262   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      15.138  -0.262   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      15.908  -1.595   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      15.138  -2.929   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      13.598  -2.929   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      11.288  -4.263   0.000  0.00  0.00           C+0
HETATM   55  O   UNK     0      10.518  -5.596   0.000  0.00  0.00           O+0
HETATM   56  N   UNK     0      12.828  -4.263   0.000  0.00  0.00           N+0
HETATM   57  C   UNK     0      13.598  -5.596   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0      15.138  -5.596   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0      15.908  -6.930   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0      17.448  -6.930   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0      15.138  -8.264   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0      12.828  -6.930   0.000  0.00  0.00           C+0
HETATM   63  O   UNK     0      13.598  -8.264   0.000  0.00  0.00           O+0
HETATM   64  O   UNK     0      11.288  -6.930   0.000  0.00  0.00           O+0
HETATM   65  N   UNK     0     -11.182  -5.497   0.000  0.00  0.00           N+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6   65                                                  
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   23                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20                                                            
CONECT   23   18   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27   30   33                                                  
CONECT   30   29   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   29   34                                                  
CONECT   34   33   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34   37                                                       
CONECT   37   36   38   43                                                  
CONECT   38   37   39                                                       
CONECT   39   38   40                                                       
CONECT   40   39   41                                                       
CONECT   41   40   42                                                       
CONECT   42   41                                                            
CONECT   43   37   44   45                                                  
CONECT   44   43                                                            
CONECT   45   43   46                                                       
CONECT   46   45   47   54                                                  
CONECT   47   46   48                                                       
CONECT   48   47   49   53                                                  
CONECT   49   48   50                                                       
CONECT   50   49   51                                                       
CONECT   51   50   52                                                       
CONECT   52   51   53                                                       
CONECT   53   52   48                                                       
CONECT   54   46   55   56                                                  
CONECT   55   54                                                            
CONECT   56   54   57                                                       
CONECT   57   56   58   62                                                  
CONECT   58   57   59                                                       
CONECT   59   58   60   61                                                  
CONECT   60   59                                                            
CONECT   61   59                                                            
CONECT   62   57   63   64                                                  
CONECT   63   62                                                            
CONECT   64   62                                                            
CONECT   65    5                                                            
MASTER        0    0    0    0    0    0    0    0   65    0  132    0
END

COMPND    HMDB0259054
HETATM    1  C1  UNL     1      11.978   2.896   0.581  1.00  0.00           C  
HETATM    2  C2  UNL     1      12.149   2.154  -0.695  1.00  0.00           C  
HETATM    3  C3  UNL     1      13.598   2.221  -1.074  1.00  0.00           C  
HETATM    4  C4  UNL     1      11.701   0.661  -0.622  1.00  0.00           C  
HETATM    5  C5  UNL     1      10.286   0.724  -0.151  1.00  0.00           C  
HETATM    6  N1  UNL     1       9.635   1.699  -1.118  1.00  0.00           N  
HETATM    7  C6  UNL     1       9.449  -0.464  -0.254  1.00  0.00           C  
HETATM    8  O1  UNL     1       9.103  -0.742  -1.527  1.00  0.00           O  
HETATM    9  N2  UNL     1       8.971  -1.263   0.832  1.00  0.00           N  
HETATM   10  C7  UNL     1       7.858  -2.200   0.278  1.00  0.00           C  
HETATM   11  C8  UNL     1       7.645  -3.207   1.349  1.00  0.00           C  
HETATM   12  C9  UNL     1       8.806  -4.150   1.666  1.00  0.00           C  
HETATM   13  C10 UNL     1       8.965  -5.022   0.440  1.00  0.00           C  
HETATM   14  O2  UNL     1       9.935  -5.745   0.341  1.00  0.00           O  
HETATM   15  O3  UNL     1       7.981  -4.971  -0.568  1.00  0.00           O  
HETATM   16  C11 UNL     1       6.817  -1.132   0.506  1.00  0.00           C  
HETATM   17  O4  UNL     1       6.229  -1.182   1.661  1.00  0.00           O  
HETATM   18  N3  UNL     1       6.467  -0.084  -0.380  1.00  0.00           N  
HETATM   19  C12 UNL     1       5.514   0.957   0.267  1.00  0.00           C  
HETATM   20  C13 UNL     1       6.392   2.224   0.364  1.00  0.00           C  
HETATM   21  C14 UNL     1       5.496   3.254   0.931  1.00  0.00           C  
HETATM   22  O5  UNL     1       5.246   4.283   0.179  1.00  0.00           O  
HETATM   23  O6  UNL     1       4.874   3.252   2.120  1.00  0.00           O  
HETATM   24  C15 UNL     1       4.360   0.877  -0.184  1.00  0.00           C  
HETATM   25  O7  UNL     1       3.499   1.021  -1.372  1.00  0.00           O  
HETATM   26  N4  UNL     1       3.124   0.402   0.641  1.00  0.00           N  
HETATM   27  C16 UNL     1       2.085   0.014   1.305  1.00  0.00           C  
HETATM   28  C17 UNL     1       1.310  -1.048   0.573  1.00  0.00           C  
HETATM   29  O8  UNL     1       0.701  -1.898   1.349  1.00  0.00           O  
HETATM   30  N5  UNL     1       1.164  -1.161  -0.841  1.00  0.00           N  
HETATM   31  C18 UNL     1       1.325  -2.361  -1.598  1.00  0.00           C  
HETATM   32  C19 UNL     1       0.624  -2.181  -2.897  1.00  0.00           C  
HETATM   33  C20 UNL     1      -0.344  -1.080  -2.586  1.00  0.00           C  
HETATM   34  C21 UNL     1       0.485  -0.126  -1.698  1.00  0.00           C  
HETATM   35  C22 UNL     1      -0.581   0.319  -0.702  1.00  0.00           C  
HETATM   36  O9  UNL     1      -0.466   0.178   0.549  1.00  0.00           O  
HETATM   37  N6  UNL     1      -1.810   0.879  -1.190  1.00  0.00           N  
HETATM   38  C23 UNL     1      -2.905   0.883  -0.345  1.00  0.00           C  
HETATM   39  C24 UNL     1      -2.735  -0.016   0.895  1.00  0.00           C  
HETATM   40  C25 UNL     1      -2.575  -1.468   0.662  1.00  0.00           C  
HETATM   41  C26 UNL     1      -3.626  -2.216  -0.079  1.00  0.00           C  
HETATM   42  C27 UNL     1      -4.974  -2.290   0.570  1.00  0.00           C  
HETATM   43  N7  UNL     1      -4.988  -3.041   1.852  1.00  0.00           N  
HETATM   44  C28 UNL     1      -4.246   1.232  -0.531  1.00  0.00           C  
HETATM   45  O10 UNL     1      -4.778   1.468  -1.659  1.00  0.00           O  
HETATM   46  N8  UNL     1      -5.084   1.327   0.672  1.00  0.00           N  
HETATM   47  C29 UNL     1      -6.424   1.375   0.779  1.00  0.00           C  
HETATM   48  C30 UNL     1      -7.022   0.292  -0.232  1.00  0.00           C  
HETATM   49  C31 UNL     1      -7.665  -0.829   0.279  1.00  0.00           C  
HETATM   50  C32 UNL     1      -8.303  -1.652  -0.712  1.00  0.00           C  
HETATM   51  C33 UNL     1      -8.862  -2.862  -0.298  1.00  0.00           C  
HETATM   52  C34 UNL     1      -8.859  -3.394   0.917  1.00  0.00           C  
HETATM   53  C35 UNL     1      -8.228  -2.574   1.980  1.00  0.00           C  
HETATM   54  C36 UNL     1      -7.744  -1.417   1.508  1.00  0.00           C  
HETATM   55  C37 UNL     1      -7.218   2.565   0.575  1.00  0.00           C  
HETATM   56  O11 UNL     1      -6.804   3.749   0.711  1.00  0.00           O  
HETATM   57  N9  UNL     1      -8.550   2.206   0.125  1.00  0.00           N  
HETATM   58  C38 UNL     1      -9.378   3.163  -0.412  1.00  0.00           C  
HETATM   59  C39 UNL     1     -10.579   2.478  -1.041  1.00  0.00           C  
HETATM   60  C40 UNL     1     -11.320   1.597  -0.039  1.00  0.00           C  
HETATM   61  C41 UNL     1     -12.491   0.988  -0.765  1.00  0.00           C  
HETATM   62  C42 UNL     1     -11.660   2.280   1.219  1.00  0.00           C  
HETATM   63  C43 UNL     1      -9.631   4.338   0.363  1.00  0.00           C  
HETATM   64  O12 UNL     1      -9.357   4.686   1.502  1.00  0.00           O  
HETATM   65  O13 UNL     1     -10.345   5.393  -0.367  1.00  0.00           O  
HETATM   66  H1  UNL     1      11.918   2.252   1.454  1.00  0.00           H  
HETATM   67  H2  UNL     1      11.052   3.530   0.529  1.00  0.00           H  
HETATM   68  H3  UNL     1      12.785   3.638   0.732  1.00  0.00           H  
HETATM   69  H4  UNL     1      11.522   2.622  -1.474  1.00  0.00           H  
HETATM   70  H5  UNL     1      13.820   3.181  -1.519  1.00  0.00           H  
HETATM   71  H6  UNL     1      14.184   2.195  -0.080  1.00  0.00           H  
HETATM   72  H7  UNL     1      13.879   1.340  -1.682  1.00  0.00           H  
HETATM   73  H8  UNL     1      12.353   0.154   0.066  1.00  0.00           H  
HETATM   74  H9  UNL     1      11.734   0.338  -1.678  1.00  0.00           H  
HETATM   75  H10 UNL     1      10.224   1.140   0.858  1.00  0.00           H  
HETATM   76  H11 UNL     1       9.045   1.162  -1.748  1.00  0.00           H  
HETATM   77  H12 UNL     1       9.091   2.301  -0.528  1.00  0.00           H  
HETATM   78  H13 UNL     1       9.201  -1.244   1.739  1.00  0.00           H  
HETATM   79  H14 UNL     1       8.024  -2.437  -0.703  1.00  0.00           H  
HETATM   80  H15 UNL     1       7.477  -2.627   2.314  1.00  0.00           H  
HETATM   81  H16 UNL     1       6.722  -3.775   1.250  1.00  0.00           H  
HETATM   82  H17 UNL     1       8.423  -4.845   2.464  1.00  0.00           H  
HETATM   83  H18 UNL     1       9.718  -3.677   1.923  1.00  0.00           H  
HETATM   84  H19 UNL     1       8.058  -5.499  -1.418  1.00  0.00           H  
HETATM   85  H20 UNL     1       6.743   0.147  -1.287  1.00  0.00           H  
HETATM   86  H21 UNL     1       5.613   0.566   1.378  1.00  0.00           H  
HETATM   87  H22 UNL     1       6.664   2.405  -0.629  1.00  0.00           H  
HETATM   88  H23 UNL     1       7.259   1.996   1.026  1.00  0.00           H  
HETATM   89  H24 UNL     1       4.466   2.375   2.541  1.00  0.00           H  
HETATM   90  H25 UNL     1       2.370   1.183  -0.134  1.00  0.00           H  
HETATM   91  H26 UNL     1       2.600  -0.729   2.176  1.00  0.00           H  
HETATM   92  H27 UNL     1       1.492   0.656   1.990  1.00  0.00           H  
HETATM   93  H28 UNL     1       2.411  -2.593  -1.721  1.00  0.00           H  
HETATM   94  H29 UNL     1       0.888  -3.239  -1.078  1.00  0.00           H  
HETATM   95  H30 UNL     1       0.083  -3.089  -3.126  1.00  0.00           H  
HETATM   96  H31 UNL     1       1.358  -1.955  -3.731  1.00  0.00           H  
HETATM   97  H32 UNL     1      -1.082  -1.581  -1.862  1.00  0.00           H  
HETATM   98  H33 UNL     1      -0.781  -0.579  -3.402  1.00  0.00           H  
HETATM   99  H34 UNL     1       1.057   0.560  -2.162  1.00  0.00           H  
HETATM  100  H35 UNL     1      -1.814   1.323  -2.200  1.00  0.00           H  
HETATM  101  H36 UNL     1      -3.222  -0.348  -1.025  1.00  0.00           H  
HETATM  102  H37 UNL     1      -2.095   0.394   1.642  1.00  0.00           H  
HETATM  103  H38 UNL     1      -3.786   0.061   1.436  1.00  0.00           H  
HETATM  104  H39 UNL     1      -1.620  -1.920   0.413  1.00  0.00           H  
HETATM  105  H40 UNL     1      -2.728  -1.887   1.771  1.00  0.00           H  
HETATM  106  H41 UNL     1      -3.686  -2.009  -1.137  1.00  0.00           H  
HETATM  107  H42 UNL     1      -3.301  -3.325  -0.054  1.00  0.00           H  
HETATM  108  H43 UNL     1      -5.719  -2.597  -0.168  1.00  0.00           H  
HETATM  109  H44 UNL     1      -5.182  -1.277   0.944  1.00  0.00           H  
HETATM  110  H45 UNL     1      -5.562  -3.940   1.660  1.00  0.00           H  
HETATM  111  H46 UNL     1      -5.477  -2.485   2.564  1.00  0.00           H  
HETATM  112  H47 UNL     1      -4.458   1.522   1.564  1.00  0.00           H  
HETATM  113  H48 UNL     1      -6.726   1.022   1.867  1.00  0.00           H  
HETATM  114  H49 UNL     1      -7.471   0.877  -1.039  1.00  0.00           H  
HETATM  115  H50 UNL     1      -6.024  -0.002  -0.757  1.00  0.00           H  
HETATM  116  H51 UNL     1      -8.315  -1.385  -1.762  1.00  0.00           H  
HETATM  117  H52 UNL     1      -9.314  -3.512  -1.141  1.00  0.00           H  
HETATM  118  H53 UNL     1      -9.282  -4.336   1.176  1.00  0.00           H  
HETATM  119  H54 UNL     1      -8.240  -3.030   2.916  1.00  0.00           H  
HETATM  120  H55 UNL     1      -7.217  -0.819   2.347  1.00  0.00           H  
HETATM  121  H56 UNL     1      -8.794   1.163   0.252  1.00  0.00           H  
HETATM  122  H57 UNL     1      -8.781   3.606  -1.321  1.00  0.00           H  
HETATM  123  H58 UNL     1     -11.237   3.166  -1.495  1.00  0.00           H  
HETATM  124  H59 UNL     1     -10.122   1.701  -1.756  1.00  0.00           H  
HETATM  125  H60 UNL     1     -10.678   0.707   0.228  1.00  0.00           H  
HETATM  126  H61 UNL     1     -12.107   0.105  -1.332  1.00  0.00           H  
HETATM  127  H62 UNL     1     -13.254   0.646  -0.007  1.00  0.00           H  
HETATM  128  H63 UNL     1     -12.936   1.705  -1.490  1.00  0.00           H  
HETATM  129  H64 UNL     1     -10.883   2.066   2.016  1.00  0.00           H  
HETATM  130  H65 UNL     1     -11.771   3.376   1.183  1.00  0.00           H  
HETATM  131  H66 UNL     1     -12.592   1.872   1.657  1.00  0.00           H  
HETATM  132  H67 UNL     1     -10.195   5.433  -1.391  1.00  0.00           H  
CONECT    1    2   66   67   68
CONECT    2    3    4   69
CONECT    3   70   71   72
CONECT    4    5   73   74
CONECT    5    6    7   75
CONECT    6   76   77
CONECT    7    8    8    9
CONECT    9   10   78
CONECT   10   11   16   79
CONECT   11   12   80   81
CONECT   12   13   82   83
CONECT   13   14   14   15
CONECT   15   84
CONECT   16   17   17   18
CONECT   18   19   85
CONECT   19   20   24   86
CONECT   20   21   87   88
CONECT   21   22   22   23
CONECT   23   89
CONECT   24   25   25   26
CONECT   26   27   90
CONECT   27   28   91   92
CONECT   28   29   29   30
CONECT   30   31   34
CONECT   31   32   93   94
CONECT   32   33   95   96
CONECT   33   34   97   98
CONECT   34   35   99
CONECT   35   36   36   37
CONECT   37   38  100
CONECT   38   39   44  101
CONECT   39   40  102  103
CONECT   40   41  104  105
CONECT   41   42  106  107
CONECT   42   43  108  109
CONECT   43  110  111
CONECT   44   45   45   46
CONECT   46   47  112
CONECT   47   48   55  113
CONECT   48   49  114  115
CONECT   49   50   50   54
CONECT   50   51  116
CONECT   51   52   52  117
CONECT   52   53  118
CONECT   53   54   54  119
CONECT   54  120
CONECT   55   56   56   57
CONECT   57   58  121
CONECT   58   59   63  122
CONECT   59   60  123  124
CONECT   60   61   62  125
CONECT   61  126  127  128
CONECT   62  129  130  131
CONECT   63   64   64   65
CONECT   65  132
END

HMDB0259054
     RDKit          3D
Thymoctonan
132133  0  0  0  0  0  0  0  0999 V2000
   11.9783    2.8962    0.5809 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1495    2.1543   -0.6953 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5977    2.2209   -1.0735 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7009    0.6607   -0.6216 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2857    0.7237   -0.1511 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
2-[(2-{[6-amino-2-({[1-(2-{[2-({2-[(2-amino-1-hydroxy-4-methylpentylidene)amino]-4-carboxy-1-hydroxybutylidene}amino)-3-carboxy-1-hydroxypropylidene]amino}acetyl)pyrrolidin-2-yl](hydroxy)methylidene}amino)-1-hydroxyhexylidene]amino}-1-hydroxy-3-phenylpropylidene)amino]-4-methylpentanoate	HMDB
Leu-glu-asp-gly-pro-lys-phe-leu	HMDB
Leucyl-glutamyl-aspartyl-glycyl-proly-lysyl-phenylalanyl-leucine	HMDB
Thymic humoral factor gamma 2	HMDB
THF-gamma2	HMDB

Chemical Formula

C₄₃H₆₇N₉O₁₃

Average Molecular Weight

918.059

Monoisotopic Molecular Weight

917.485833253

IUPAC Name

2-[2-(6-amino-2-{[1-(2-{2-[2-(2-amino-4-methylpentanamido)-4-carboxybutanamido]-3-carboxypropanamido}acetyl)pyrrolidin-2-yl]formamido}hexanamido)-3-phenylpropanamido]-4-methylpentanoic acid

Traditional Name

2-[2-(6-amino-2-{[1-(2-{2-[2-(2-amino-4-methylpentanamido)-4-carboxybutanamido]-3-carboxypropanamido}acetyl)pyrrolidin-2-yl]formamido}hexanamido)-3-phenylpropanamido]-4-methylpentanoic acid

CAS Registry Number

Not Available

SMILES

CC(C)CC(N)C(=O)NC(CCC(O)=O)C(=O)NC(CC(O)=O)C(=O)NCC(=O)N1CCCC1C(=O)NC(CCCCN)C(=O)NC(CC1=CC=CC=C1)C(=O)NC(CC(C)C)C(O)=O

InChI Identifier

InChI=1S/C43H67N9O13/c1-24(2)19-27(45)37(58)47-29(15-16-35(54)55)40(61)50-31(22-36(56)57)38(59)46-23-34(53)52-18-10-14-33(52)42(63)48-28(13-8-9-17-44)39(60)49-30(21-26-11-6-5-7-12-26)41(62)51-32(43(64)65)20-25(3)4/h5-7,11-12,24-25,27-33H,8-10,13-23,44-45H2,1-4H3,(H,46,59)(H,47,58)(H,48,63)(H,49,60)(H,50,61)(H,51,62)(H,54,55)(H,56,57)(H,64,65)

InChI Key

NYJVPTKMDYSZDU-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
Phenylalanine or derivatives
Glutamic acid or derivatives
Leucine or derivatives
Aspartic acid 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
Tricarboxylic acid or derivatives
N-acylpyrrolidine
Pyrrolidine carboxylic acid or derivatives
Pyrrolidine-2-carboxamide
Fatty amide
N-acyl-amine
Fatty acyl
Benzenoid
Monocyclic benzene moiety
Tertiary carboxylic acid amide
Pyrrolidine
Secondary carboxylic acid amide
Amino acid
Amino acid or derivatives
Carboxamide group
Azacycle
Organoheterocyclic compound
Carboxylic acid
Organic oxide
Primary amine
Carbonyl group
Organic oxygen compound
Organic nitrogen compound
Hydrocarbon derivative
Amine
Organooxygen compound
Primary aliphatic amine
Organonitrogen 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	-2.8	ALOGPS
logP	-6.5	ChemAxon
logS	-4.7	ALOGPS
pKa (Strongest Acidic)	3	ChemAxon
pKa (Strongest Basic)	10.2	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	15	ChemAxon
Hydrogen Donor Count	11	ChemAxon
Polar Surface Area	358.85 Å²	ChemAxon
Rotatable Bond Count	29	ChemAxon
Refractivity	230.88 m³·mol⁻¹	ChemAxon
Polarizability	95.03 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
DeepCCS	[M+H]+	289.501	30932474
DeepCCS	[M-H]-	287.811	30932474
DeepCCS	[M-2H]-	321.842	30932474
DeepCCS	[M+Na]+	295.658	30932474

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.	2.03 minutes	32390414
Predicted by Siyang on May 30, 2022	14.0778 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	6.86 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	2314.5 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	141.0 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	210.4 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	166.1 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	132.0 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	404.2 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	477.1 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	1076.9 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	962.3 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	594.3 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	1471.6 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	318.3 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	377.4 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	279.6 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	558.9 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	131.9 seconds	40023050

Predicted Kovats Retention Indices

Not Available

Spectra

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

13807150

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

13746658

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 Thymoctonan (HMDB0259054)

MOL for HMDB0259054 (Thymoctonan)

3D MOL for HMDB0259054 (Thymoctonan)

3D SDF for HMDB0259054 (Thymoctonan)

3D-SDF for HMDB0259054 (Thymoctonan)

PDB for HMDB0259054 (Thymoctonan)

3D PDB for HMDB0259054 (Thymoctonan)

SMILES for HMDB0259054 (Thymoctonan)

INCHI for HMDB0259054 (Thymoctonan)

Structure for HMDB0259054 (Thymoctonan)

3D Structure for HMDB0259054 (Thymoctonan)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices