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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 00:59:11 UTC

Update Date

2021-09-26 22:57:43 UTC

HMDB ID

HMDB0247832

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Trp-Lys-Tyr-Met-Val-D-Met

Description

2-[(2-{[2-({2-[(6-amino-2-{[2-amino-1-hydroxy-3-(1H-indol-3-yl)propylidene]amino}-1-hydroxyhexylidene)amino]-1-hydroxy-3-(4-hydroxyphenyl)propylidene}amino)-1-hydroxy-4-(methylsulfanyl)butylidene]amino}-1-hydroxy-3-methylbutylidene)amino]-4-(methylsulfanyl)butanoic acid 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 2-[(2-{[2-({2-[(6-amino-2-{[2-amino-1-hydroxy-3-(1H-indol-3-yl)propylidene]amino}-1-hydroxyhexylidene)amino]-1-hydroxy-3-(4-hydroxyphenyl)propylidene}amino)-1-hydroxy-4-(methylsulfanyl)butylidene]amino}-1-hydroxy-3-methylbutylidene)amino]-4-(methylsulfanyl)butanoic acid. This compound has been identified in human blood as reported by (PMID: 31557052 ). Trp-lys-tyr-met-val-d-met is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Trp-Lys-Tyr-Met-Val-D-Met 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


  Mrv1652309112102592D          

 59 61  0  0  0  0            999 V2000
   19.3669   -2.7046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6524   -3.1171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9379   -2.7046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6524   -3.9421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9379   -4.3546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9379   -5.1796    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.2235   -3.9421    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.5090   -4.3546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   15.0800   -4.3546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3656   -3.9421    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   13.6511   -4.3546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5090   -5.1796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7945   -5.5921    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.2235   -5.5921    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   25.7971   -3.9421    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   28.7412   -3.1216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.5482   -2.9501    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   27.2261   -3.1171    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  2  0  0  0  0
  5  7  1  0  0  0  0
  7  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
  8 13  1  0  0  0  0
 13 14  2  0  0  0  0
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  4 16  1  0  0  0  0
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 17 18  2  0  0  0  0
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 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 19 24  1  0  0  0  0
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 29 30  2  0  0  0  0
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 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
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 29 34  1  0  0  0  0
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 50 58  1  0  0  0  0
 48 59  1  0  0  0  0
M  END

HMDB0247832
     RDKit          3D
Trp-Lys-Tyr-Met-Val-D-Met
119121  0  0  0  0  0  0  0  0999 V2000
    9.1040    4.5381   -0.5704 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5702    2.8419   -0.9308 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.5693    1.6261   -0.0700 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4459    1.6432    1.4077 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1074    1.3850    1.9865 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5205    0.1290    1.6830 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1384   -0.0775    1.5237 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3423    0.8684    1.6582 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5722   -1.4315    1.1887 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1314   -1.3655    1.1821 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3698   -1.1508    0.0051 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0624   -0.9920   -1.0589 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9200   -1.0999   -0.0775 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4405   -2.5122   -0.5090 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8679   -3.5488    0.4746 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2102   -3.2246    2.1088 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5786   -3.4049    2.1127 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4674   -0.2618   -1.2124 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1746    0.2019   -1.3533 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6181   -0.2236   -0.3682 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5222    1.0291   -2.2961 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1879    1.6657   -3.3825 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9199    0.9267   -4.4011 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2813    0.7829   -4.4434 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8762    0.0550   -5.4344 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1806   -0.5743   -6.4396 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8783   -1.2899   -7.3994 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8117   -0.4341   -6.4052 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1900    0.2944   -5.4181 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.0403    0.9007   -1.9321 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.2777   -1.7296   -0.9609 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4841   -3.2352   -1.1557 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2850   -3.9753    0.1525 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2625   -3.4708    1.0993 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3352    0.9090   -1.3668 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5427    1.5436   -1.6626 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.4078    1.9999   -0.5492 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6901    2.4543   -1.0321 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5238    0.9488    0.5306 C   0  0  0  0  0  0  0  0  0  0  0  0
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  -10.1307    1.7881    3.0162 N   0  0  0  0  0  0  0  0  0  0  0  0
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    9.8096    4.4913    0.3130 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7282    4.8754   -1.4301 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2645    5.2347   -0.4144 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3538    0.6261   -0.4986 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6542    1.8292   -0.3135 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1523    0.8459    1.7990 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.4305    2.2543    1.7694 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1590   -0.6867    1.5702 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9658   -1.6714    0.1612 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6271   -1.4808    2.0783 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3710   -0.9201    0.8421 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7566   -2.6831   -1.5411 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3286   -2.4595   -0.4625 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4153   -4.5204    0.1319 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0735   -2.4635    2.4650 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.2111   -0.0470   -1.8938 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8375    1.9671   -1.6060 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.9790   -0.0220   -5.4110 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0699   -2.2899   -7.2505 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2482   -0.9291   -7.1949 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8978    0.3905   -5.4365 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9493   -0.0974   -3.4286 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5818    0.7047   -3.3588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4811   -1.3389   -2.7419 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7242   -1.5178   -3.0041 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2129   -1.6051   -0.6746 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.7789   -3.6365   -1.9068 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5373   -3.3840   -1.4665 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4983   -5.0347   -0.0309 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2871   -3.8125    0.5686 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9916   -2.5365    1.4672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1800   -3.3089    0.5818 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0630    0.7647   -0.3533 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9418    2.9223   -0.0767 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7097    2.4099   -2.0745 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9657    3.3954   -0.6744 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9554    0.0013    0.1471 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5473    0.7489    1.0201 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3125    0.3933    1.3808 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0577    1.7546    3.5001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8887    3.6074    5.1352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8417    4.8856    5.5665 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8690    4.5531    4.0507 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0559    2.9249    2.1375 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2335   -2.3827    2.1170 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1710   -2.9277    3.9895 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0271   -1.2110    3.5682 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6099   -1.9139    4.2408 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5019   -4.5053    2.2286 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7518   -4.0963    2.3271 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6458   -3.9927    0.7599 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4832    3.5559    3.6942 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
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 13 18  1  0
 18 19  1  0
 19 20  2  0
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 23 24  2  0
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 31 32  2  0
 31 33  1  0
 33 34  1  0
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 29 23  1  0
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 54112  1  0
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 55114  1  0
 55115  1  0
 56116  1  0
 56117  1  0
 56118  1  0
 59119  1  0
M  END


  Mrv1652309112102592D          

 59 61  0  0  0  0            999 V2000
   19.3669   -2.7046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6524   -3.1171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9379   -2.7046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6524   -3.9421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9379   -4.3546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9379   -5.1796    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.2235   -3.9421    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.5090   -4.3546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7945   -3.9421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0800   -4.3546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3656   -3.9421    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   13.6511   -4.3546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5090   -5.1796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7945   -5.5921    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.2235   -5.5921    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.3669   -4.3546    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.0813   -3.9421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0813   -3.1171    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.7958   -4.3546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7958   -5.1796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0813   -5.5921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0813   -6.4171    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   19.3669   -6.8296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5103   -3.9421    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.2248   -4.3546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.2248   -5.1796    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.9392   -3.9421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9392   -3.1171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.2248   -2.7046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5103   -3.1171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7958   -2.7046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7958   -1.8796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5103   -1.4671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.2248   -1.8796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0813   -1.4671    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.6537   -4.3546    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.3682   -3.9421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.3682   -3.1171    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.0826   -4.3546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.0826   -5.1796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.7971   -5.5921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.7971   -6.4171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.5116   -6.8296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.5116   -7.6546    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.7971   -3.9421    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   26.5116   -4.3546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.5116   -5.1796    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.2261   -3.9421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.9405   -4.3546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.6550   -3.9421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.7412   -3.1216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.5482   -2.9501    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   29.9607   -3.6646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.7677   -3.8361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.0226   -4.6207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.4706   -5.2338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.6636   -5.0623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.4087   -4.2777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.2261   -3.1171    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  2  0  0  0  0
  5  7  1  0  0  0  0
  7  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
  8 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
  4 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 19 24  1  0  0  0  0
 24 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  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 29 34  1  0  0  0  0
 32 35  1  0  0  0  0
 27 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 37 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
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 39 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  2  0  0  0  0
 46 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 50 51  2  0  0  0  0
 51 52  1  0  0  0  0
 52 53  1  0  0  0  0
 53 54  2  0  0  0  0
 54 55  1  0  0  0  0
 55 56  2  0  0  0  0
 56 57  1  0  0  0  0
 57 58  2  0  0  0  0
 53 58  1  0  0  0  0
 50 58  1  0  0  0  0
 48 59  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0247832

> <DATABASE_NAME>
hmdb

> <SMILES>
CSCCC(NC(=O)C(NC(=O)C(CCSC)NC(=O)C(CC1=CC=C(O)C=C1)NC(=O)C(CCCCN)NC(=O)C(N)CC1=CNC2=CC=CC=C12)C(C)C)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C41H60N8O8S2/c1-24(2)35(40(55)47-33(41(56)57)17-20-59-4)49-38(53)32(16-19-58-3)46-39(54)34(21-25-12-14-27(50)15-13-25)48-37(52)31(11-7-8-18-42)45-36(51)29(43)22-26-23-44-30-10-6-5-9-28(26)30/h5-6,9-10,12-15,23-24,29,31-35,44,50H,7-8,11,16-22,42-43H2,1-4H3,(H,45,51)(H,46,54)(H,47,55)(H,48,52)(H,49,53)(H,56,57)

> <INCHI_KEY>
VQBTUIJFUPRJOH-UHFFFAOYSA-N

> <FORMULA>
C41H60N8O8S2

> <MOLECULAR_WEIGHT>
857.1

> <EXACT_MASS>
856.397553272

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
119

> <JCHEM_AVERAGE_POLARIZABILITY>
92.31801584265827

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
10

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-{2-[2-(2-{6-amino-2-[2-amino-3-(1H-indol-3-yl)propanamido]hexanamido}-3-(4-hydroxyphenyl)propanamido)-4-(methylsulfanyl)butanamido]-3-methylbutanamido}-4-(methylsulfanyl)butanoic acid

> <ALOGPS_LOGP>
-0.02

> <JCHEM_LOGP>
-0.5185633970524552

> <ALOGPS_LOGS>
-5.44

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
9.429868034703382

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.548731492976426

> <JCHEM_PKA_STRONGEST_BASIC>
10.277708061102615

> <JCHEM_POLAR_SURFACE_AREA>
270.85999999999996

> <JCHEM_REFRACTIVITY>
229.77489999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
26

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.13e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-{2-[2-(2-{6-amino-2-[2-amino-3-(1H-indol-3-yl)propanamido]hexanamido}-3-(4-hydroxyphenyl)propanamido)-4-(methylsulfanyl)butanamido]-3-methylbutanamido}-4-(methylsulfanyl)butanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0247832
     RDKit          3D
Trp-Lys-Tyr-Met-Val-D-Met
119121  0  0  0  0  0  0  0  0999 V2000
    9.1040    4.5381   -0.5704 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5702    2.8419   -0.9308 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.5693    1.6261   -0.0700 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4459    1.6432    1.4077 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1074    1.3850    1.9865 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5205    0.1290    1.6830 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1384   -0.0775    1.5237 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3423    0.8684    1.6582 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5722   -1.4315    1.1887 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1314   -1.3655    1.1821 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3698   -1.1508    0.0051 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0624   -0.9920   -1.0589 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9200   -1.0999   -0.0775 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4405   -2.5122   -0.5090 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8679   -3.5488    0.4746 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2102   -3.2246    2.1088 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5786   -3.4049    2.1127 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4674   -0.2618   -1.2124 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1746    0.2019   -1.3533 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6181   -0.2236   -0.3682 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5222    1.0291   -2.2961 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1879    1.6657   -3.3825 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9199    0.9267   -4.4011 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2813    0.7829   -4.4434 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8762    0.0550   -5.4344 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1806   -0.5743   -6.4396 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8783   -1.2899   -7.3994 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8117   -0.4341   -6.4052 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1900    0.2944   -5.4181 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8614    0.5532   -2.6277 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0403    0.9007   -1.9321 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9183    1.6919   -0.9245 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3636    0.3993   -2.3155 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5046   -1.1010   -2.2971 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2777   -1.7296   -0.9609 C   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      36.151  -5.049   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      34.818  -5.819   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      33.484  -5.049   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      34.818  -7.359   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      33.484  -8.129   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      33.484  -9.669   0.000  0.00  0.00           O+0
HETATM    7  N   UNK     0      32.150  -7.359   0.000  0.00  0.00           N+0
HETATM    8  C   UNK     0      30.817  -8.129   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      29.483  -7.359   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      28.149  -8.129   0.000  0.00  0.00           C+0
HETATM   11  S   UNK     0      26.816  -7.359   0.000  0.00  0.00           S+0
HETATM   12  C   UNK     0      25.482  -8.129   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      30.817  -9.669   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      29.483 -10.439   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0      32.150 -10.439   0.000  0.00  0.00           O+0
HETATM   16  N   UNK     0      36.151  -8.129   0.000  0.00  0.00           N+0
HETATM   17  C   UNK     0      37.485  -7.359   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      37.485  -5.819   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0      38.819  -8.129   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      38.819  -9.669   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      37.485 -10.439   0.000  0.00  0.00           C+0
HETATM   22  S   UNK     0      37.485 -11.979   0.000  0.00  0.00           S+0
HETATM   23  C   UNK     0      36.151 -12.749   0.000  0.00  0.00           C+0
HETATM   24  N   UNK     0      40.153  -7.359   0.000  0.00  0.00           N+0
HETATM   25  C   UNK     0      41.486  -8.129   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      41.486  -9.669   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0      42.820  -7.359   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      42.820  -5.819   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      41.486  -5.049   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      40.153  -5.819   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      38.819  -5.049   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      38.819  -3.509   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      40.153  -2.739   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      41.486  -3.509   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0      37.485  -2.739   0.000  0.00  0.00           O+0
HETATM   36  N   UNK     0      44.154  -8.129   0.000  0.00  0.00           N+0
HETATM   37  C   UNK     0      45.487  -7.359   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0      45.487  -5.819   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0      46.821  -8.129   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      46.821  -9.669   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      48.155 -10.439   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      48.155 -11.979   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      49.488 -12.749   0.000  0.00  0.00           C+0
HETATM   44  N   UNK     0      49.488 -14.289   0.000  0.00  0.00           N+0
HETATM   45  N   UNK     0      48.155  -7.359   0.000  0.00  0.00           N+0
HETATM   46  C   UNK     0      49.488  -8.129   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0      49.488  -9.669   0.000  0.00  0.00           O+0
HETATM   48  C   UNK     0      50.822  -7.359   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      52.156  -8.129   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      53.489  -7.359   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      53.650  -5.827   0.000  0.00  0.00           C+0
HETATM   52  N   UNK     0      55.157  -5.507   0.000  0.00  0.00           N+0
HETATM   53  C   UNK     0      55.927  -6.841   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      57.433  -7.161   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      57.909  -8.625   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0      56.878  -9.770   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0      55.372  -9.450   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0      54.896  -7.985   0.000  0.00  0.00           C+0
HETATM   59  N   UNK     0      50.822  -5.819   0.000  0.00  0.00           N+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5   16                                                  
CONECT    5    4    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8                                                       
CONECT    8    7    9   13                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11                                                            
CONECT   13    8   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13                                                            
CONECT   16    4   17                                                       
CONECT   17   16   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   20   24                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22                                                            
CONECT   24   19   25                                                       
CONECT   25   24   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25   28   36                                                  
CONECT   28   27   29                                                       
CONECT   29   28   30   34                                                  
CONECT   30   29   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   33   35                                                  
CONECT   33   32   34                                                       
CONECT   34   33   29                                                       
CONECT   35   32                                                            
CONECT   36   27   37                                                       
CONECT   37   36   38   39                                                  
CONECT   38   37                                                            
CONECT   39   37   40   45                                                  
CONECT   40   39   41                                                       
CONECT   41   40   42                                                       
CONECT   42   41   43                                                       
CONECT   43   42   44                                                       
CONECT   44   43                                                            
CONECT   45   39   46                                                       
CONECT   46   45   47   48                                                  
CONECT   47   46                                                            
CONECT   48   46   49   59                                                  
CONECT   49   48   50                                                       
CONECT   50   49   51   58                                                  
CONECT   51   50   52                                                       
CONECT   52   51   53                                                       
CONECT   53   52   54   58                                                  
CONECT   54   53   55                                                       
CONECT   55   54   56                                                       
CONECT   56   55   57                                                       
CONECT   57   56   58                                                       
CONECT   58   57   53   50                                                  
CONECT   59   48                                                            
MASTER        0    0    0    0    0    0    0    0   59    0  122    0
END

COMPND    HMDB0259303
HETATM    1  C1  UNL     1      13.118   0.327  -1.083  1.00  0.00           C  
HETATM    2  S1  UNL     1      12.395  -1.337  -0.844  1.00  0.00           S  
HETATM    3  C2  UNL     1      11.600  -1.331   0.803  1.00  0.00           C  
HETATM    4  C3  UNL     1      10.431  -0.387   0.806  1.00  0.00           C  
HETATM    5  C4  UNL     1       9.675  -0.373   2.107  1.00  0.00           C  
HETATM    6  N1  UNL     1       8.534   0.544   1.968  1.00  0.00           N  
HETATM    7  C5  UNL     1       7.267   0.126   1.511  1.00  0.00           C  
HETATM    8  O1  UNL     1       7.214  -1.147   1.209  1.00  0.00           O  
HETATM    9  C6  UNL     1       6.061   0.935   1.349  1.00  0.00           C  
HETATM   10  N2  UNL     1       5.068   0.215   0.612  1.00  0.00           N  
HETATM   11  C7  UNL     1       3.783   0.590   0.203  1.00  0.00           C  
HETATM   12  O2  UNL     1       3.170   1.639   0.424  1.00  0.00           O  
HETATM   13  C8  UNL     1       3.038  -0.463  -0.676  1.00  0.00           C  
HETATM   14  C9  UNL     1       3.743  -0.148  -1.991  1.00  0.00           C  
HETATM   15  C10 UNL     1       3.389  -0.868  -3.212  1.00  0.00           C  
HETATM   16  S2  UNL     1       4.411  -0.271  -4.607  1.00  0.00           S  
HETATM   17  C11 UNL     1       6.156  -0.609  -4.428  1.00  0.00           C  
HETATM   18  N3  UNL     1       1.691  -0.523  -0.601  1.00  0.00           N  
HETATM   19  C12 UNL     1       0.294  -0.581  -0.520  1.00  0.00           C  
HETATM   20  O3  UNL     1      -0.400   0.175   0.209  1.00  0.00           O  
HETATM   21  C13 UNL     1      -0.522  -1.589  -1.303  1.00  0.00           C  
HETATM   22  C14 UNL     1      -0.228  -1.610  -2.771  1.00  0.00           C  
HETATM   23  C15 UNL     1      -0.629  -0.362  -3.438  1.00  0.00           C  
HETATM   24  C16 UNL     1      -0.032   0.845  -3.310  1.00  0.00           C  
HETATM   25  C17 UNL     1      -0.453   2.000  -3.991  1.00  0.00           C  
HETATM   26  C18 UNL     1      -1.527   1.908  -4.837  1.00  0.00           C  
HETATM   27  O4  UNL     1      -2.024   2.958  -5.551  1.00  0.00           O  
HETATM   28  C19 UNL     1      -2.159   0.682  -4.987  1.00  0.00           C  
HETATM   29  C20 UNL     1      -1.738  -0.431  -4.315  1.00  0.00           C  
HETATM   30  N4  UNL     1      -1.930  -1.300  -1.189  1.00  0.00           N  
HETATM   31  C21 UNL     1      -2.860  -1.405  -0.194  1.00  0.00           C  
HETATM   32  O5  UNL     1      -2.602  -1.791   0.970  1.00  0.00           O  
HETATM   33  C22 UNL     1      -4.321  -1.043  -0.439  1.00  0.00           C  
HETATM   34  C23 UNL     1      -4.436  -0.359  -1.792  1.00  0.00           C  
HETATM   35  C24 UNL     1      -5.838  -0.013  -2.188  1.00  0.00           C  
HETATM   36  C25 UNL     1      -6.689  -1.252  -2.373  1.00  0.00           C  
HETATM   37  C26 UNL     1      -8.095  -0.924  -2.864  1.00  0.00           C  
HETATM   38  N5  UNL     1      -8.812  -2.187  -3.037  1.00  0.00           N  
HETATM   39  N6  UNL     1      -4.873  -0.154   0.512  1.00  0.00           N  
HETATM   40  C27 UNL     1      -6.033  -0.285   1.334  1.00  0.00           C  
HETATM   41  O6  UNL     1      -6.665  -1.358   1.248  1.00  0.00           O  
HETATM   42  C28 UNL     1      -6.395   0.838   2.189  1.00  0.00           C  
HETATM   43  N7  UNL     1      -5.657   0.835   3.467  1.00  0.00           N  
HETATM   44  C29 UNL     1      -7.810   1.150   2.395  1.00  0.00           C  
HETATM   45  C30 UNL     1      -8.690   0.175   3.068  1.00  0.00           C  
HETATM   46  C31 UNL     1      -8.504  -1.070   3.582  1.00  0.00           C  
HETATM   47  N8  UNL     1      -9.665  -1.538   4.125  1.00  0.00           N  
HETATM   48  C32 UNL     1     -10.577  -0.597   3.963  1.00  0.00           C  
HETATM   49  C33 UNL     1     -11.913  -0.601   4.374  1.00  0.00           C  
HETATM   50  C34 UNL     1     -12.666   0.527   4.094  1.00  0.00           C  
HETATM   51  C35 UNL     1     -12.129   1.615   3.441  1.00  0.00           C  
HETATM   52  C36 UNL     1     -10.800   1.601   3.046  1.00  0.00           C  
HETATM   53  C37 UNL     1     -10.053   0.493   3.318  1.00  0.00           C  
HETATM   54  C38 UNL     1       5.551   1.521   2.660  1.00  0.00           C  
HETATM   55  C39 UNL     1       5.240   0.462   3.666  1.00  0.00           C  
HETATM   56  C40 UNL     1       6.506   2.555   3.228  1.00  0.00           C  
HETATM   57  C41 UNL     1      10.446   0.020   3.281  1.00  0.00           C  
HETATM   58  O7  UNL     1       9.981   0.957   4.049  1.00  0.00           O  
HETATM   59  O8  UNL     1      11.638  -0.502   3.660  1.00  0.00           O  
HETATM   60  H1  UNL     1      13.940   0.327  -1.814  1.00  0.00           H  
HETATM   61  H2  UNL     1      12.279   1.006  -1.420  1.00  0.00           H  
HETATM   62  H3  UNL     1      13.542   0.736  -0.158  1.00  0.00           H  
HETATM   63  H4  UNL     1      12.357  -1.070   1.572  1.00  0.00           H  
HETATM   64  H5  UNL     1      11.262  -2.378   0.973  1.00  0.00           H  
HETATM   65  H6  UNL     1       9.715  -0.582  -0.022  1.00  0.00           H  
HETATM   66  H7  UNL     1      10.823   0.659   0.630  1.00  0.00           H  
HETATM   67  H8  UNL     1       9.232  -1.403   2.187  1.00  0.00           H  
HETATM   68  H9  UNL     1       8.721   1.541   2.203  1.00  0.00           H  
HETATM   69  H10 UNL     1       6.355   1.895   0.804  1.00  0.00           H  
HETATM   70  H11 UNL     1       5.357  -0.790   0.350  1.00  0.00           H  
HETATM   71  H12 UNL     1       3.496  -1.402  -0.176  1.00  0.00           H  
HETATM   72  H13 UNL     1       3.654   0.961  -2.134  1.00  0.00           H  
HETATM   73  H14 UNL     1       4.837  -0.392  -1.752  1.00  0.00           H  
HETATM   74  H15 UNL     1       3.481  -1.948  -3.168  1.00  0.00           H  
HETATM   75  H16 UNL     1       2.353  -0.568  -3.534  1.00  0.00           H  
HETATM   76  H17 UNL     1       6.696   0.205  -3.851  1.00  0.00           H  
HETATM   77  H18 UNL     1       6.390  -1.619  -4.066  1.00  0.00           H  
HETATM   78  H19 UNL     1       6.592  -0.538  -5.468  1.00  0.00           H  
HETATM   79  H20 UNL     1       1.723   0.354   0.452  1.00  0.00           H  
HETATM   80  H21 UNL     1      -0.361  -2.575  -0.844  1.00  0.00           H  
HETATM   81  H22 UNL     1      -0.875  -2.466  -3.172  1.00  0.00           H  
HETATM   82  H23 UNL     1       0.777  -1.902  -3.045  1.00  0.00           H  
HETATM   83  H24 UNL     1       0.813   0.956  -2.662  1.00  0.00           H  
HETATM   84  H25 UNL     1       0.051   2.933  -3.843  1.00  0.00           H  
HETATM   85  H26 UNL     1      -2.755   3.577  -5.228  1.00  0.00           H  
HETATM   86  H27 UNL     1      -3.011   0.608  -5.647  1.00  0.00           H  
HETATM   87  H28 UNL     1      -2.231  -1.420  -4.430  1.00  0.00           H  
HETATM   88  H29 UNL     1      -2.330  -0.860  -2.123  1.00  0.00           H  
HETATM   89  H30 UNL     1      -4.904  -1.971  -0.474  1.00  0.00           H  
HETATM   90  H31 UNL     1      -3.761   0.488  -1.922  1.00  0.00           H  
HETATM   91  H32 UNL     1      -4.132  -1.153  -2.563  1.00  0.00           H  
HETATM   92  H33 UNL     1      -5.811   0.496  -3.200  1.00  0.00           H  
HETATM   93  H34 UNL     1      -6.342   0.702  -1.486  1.00  0.00           H  
HETATM   94  H35 UNL     1      -6.182  -1.858  -3.128  1.00  0.00           H  
HETATM   95  H36 UNL     1      -6.756  -1.842  -1.412  1.00  0.00           H  
HETATM   96  H37 UNL     1      -8.602  -0.297  -2.107  1.00  0.00           H  
HETATM   97  H38 UNL     1      -8.054  -0.359  -3.801  1.00  0.00           H  
HETATM   98  H39 UNL     1      -8.775  -2.369  -4.068  1.00  0.00           H  
HETATM   99  H40 UNL     1      -9.813  -2.046  -2.785  1.00  0.00           H  
HETATM  100  H41 UNL     1      -4.351   0.799   0.644  1.00  0.00           H  
HETATM  101  H42 UNL     1      -5.922   1.784   1.674  1.00  0.00           H  
HETATM  102  H43 UNL     1      -6.046   0.058   4.073  1.00  0.00           H  
HETATM  103  H44 UNL     1      -6.003   1.721   3.944  1.00  0.00           H  
HETATM  104  H45 UNL     1      -7.942   2.153   2.898  1.00  0.00           H  
HETATM  105  H46 UNL     1      -8.300   1.353   1.367  1.00  0.00           H  
HETATM  106  H47 UNL     1      -7.622  -1.678   3.614  1.00  0.00           H  
HETATM  107  H48 UNL     1      -9.795  -2.483   4.601  1.00  0.00           H  
HETATM  108  H49 UNL     1     -12.320  -1.445   4.873  1.00  0.00           H  
HETATM  109  H50 UNL     1     -13.692   0.547   4.397  1.00  0.00           H  
HETATM  110  H51 UNL     1     -12.716   2.487   3.226  1.00  0.00           H  
HETATM  111  H52 UNL     1     -10.338   2.427   2.535  1.00  0.00           H  
HETATM  112  H53 UNL     1       4.619   2.086   2.422  1.00  0.00           H  
HETATM  113  H54 UNL     1       4.155   0.509   3.950  1.00  0.00           H  
HETATM  114  H55 UNL     1       5.816   0.696   4.601  1.00  0.00           H  
HETATM  115  H56 UNL     1       5.491  -0.545   3.353  1.00  0.00           H  
HETATM  116  H57 UNL     1       7.170   2.143   3.985  1.00  0.00           H  
HETATM  117  H58 UNL     1       7.021   3.071   2.421  1.00  0.00           H  
HETATM  118  H59 UNL     1       5.862   3.301   3.790  1.00  0.00           H  
HETATM  119  H60 UNL     1      12.487   0.092   3.636  1.00  0.00           H  
CONECT    1    2   60   61   62
CONECT    2    3
CONECT    3    4   63   64
CONECT    4    5   65   66
CONECT    5    6   57   67
CONECT    6    7   68
CONECT    7    8    8    9
CONECT    9   10   54   69
CONECT   10   11   70
CONECT   11   12   12   13
CONECT   13   14   18   71
CONECT   14   15   72   73
CONECT   15   16   74   75
CONECT   16   17
CONECT   17   76   77   78
CONECT   18   19   79
CONECT   19   20   20   21
CONECT   21   22   30   80
CONECT   22   23   81   82
CONECT   23   24   24   29
CONECT   24   25   83
CONECT   25   26   26   84
CONECT   26   27   28
CONECT   27   85
CONECT   28   29   29   86
CONECT   29   87
CONECT   30   31   88
CONECT   31   32   32   33
CONECT   33   34   39   89
CONECT   34   35   90   91
CONECT   35   36   92   93
CONECT   36   37   94   95
CONECT   37   38   96   97
CONECT   38   98   99
CONECT   39   40  100
CONECT   40   41   41   42
CONECT   42   43   44  101
CONECT   43  102  103
CONECT   44   45  104  105
CONECT   45   46   46   53
CONECT   46   47  106
CONECT   47   48  107
CONECT   48   49   49   53
CONECT   49   50  108
CONECT   50   51   51  109
CONECT   51   52  110
CONECT   52   53   53  111
CONECT   54   55   56  112
CONECT   55  113  114  115
CONECT   56  116  117  118
CONECT   57   58   58   59
CONECT   59  119
END

HMDB0247832
     RDKit          3D
Trp-Lys-Tyr-Met-Val-D-Met
119121  0  0  0  0  0  0  0  0999 V2000
    9.1040    4.5381   -0.5704 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5702    2.8419   -0.9308 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.5693    1.6261   -0.0700 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4459    1.6432    1.4077 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1074    1.3850    1.9865 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5205    0.1290    1.6830 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1384   -0.0775    1.5237 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3423    0.8684    1.6582 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5722   -1.4315    1.1887 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1314   -1.3655    1.1821 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3698   -1.1508    0.0051 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0624   -0.9920   -1.0589 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9200   -1.0999   -0.0775 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4405   -2.5122   -0.5090 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8679   -3.5488    0.4746 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2102   -3.2246    2.1088 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5786   -3.4049    2.1127 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4674   -0.2618   -1.2124 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1746    0.2019   -1.3533 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6181   -0.2236   -0.3682 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5222    1.0291   -2.2961 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1879    1.6657   -3.3825 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9199    0.9267   -4.4011 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2813    0.7829   -4.4434 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8762    0.0550   -5.4344 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1806   -0.5743   -6.4396 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8783   -1.2899   -7.3994 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8117   -0.4341   -6.4052 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1900    0.2944   -5.4181 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8614    0.5532   -2.6277 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0403    0.9007   -1.9321 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9183    1.6919   -0.9245 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3636    0.3993   -2.3155 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5046   -1.1010   -2.2971 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2777   -1.7296   -0.9609 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4841   -3.2352   -1.1557 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2850   -3.9753    0.1525 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2625   -3.4708    1.0993 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3352    0.9090   -1.3668 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5427    1.5436   -1.6626 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9056    1.7317   -2.8510 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4078    1.9999   -0.5492 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6901    2.4543   -1.0321 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5238    0.9488    0.5306 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4108    1.4533    1.6325 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7101    1.1006    1.9257 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1307    1.7881    3.0162 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1211    2.5946    3.4477 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0292    3.4865    4.5034 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8561    4.2025    4.7324 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7813    3.9978    3.8753 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8777    3.1106    2.8275 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0496    2.4002    2.6028 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1289   -2.4136    2.1579 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7480   -2.0508    3.5945 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7198   -3.8397    1.8492 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2794    1.5107    3.5017 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9028    0.6097    4.2781 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8647    2.6550    3.9818 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8096    4.4913    0.3130 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7282    4.8754   -1.4301 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2645    5.2347   -0.4144 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3538    0.6261   -0.4986 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6542    1.8292   -0.3135 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1523    0.8459    1.7990 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8756    2.6010    1.8143 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4305    2.2543    1.7694 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1590   -0.6867    1.5702 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9658   -1.6714    0.1612 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6271   -1.4808    2.0783 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3710   -0.9201    0.8421 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7566   -2.6831   -1.5411 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.0630    0.7647   -0.3533 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9418    2.9223   -0.0767 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7097    2.4099   -2.0745 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9657    3.3954   -0.6744 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9554    0.0013    0.1471 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5473    0.7489    1.0201 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3125    0.3933    1.3808 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0577    1.7546    3.5001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8887    3.6074    5.1352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8417    4.8856    5.5665 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8690    4.5531    4.0507 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0559    2.9249    2.1375 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2335   -2.3827    2.1170 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1710   -2.9277    3.9895 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0271   -1.2110    3.5682 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6099   -1.9139    4.2408 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5019   -4.5053    2.2286 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7518   -4.0963    2.3271 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6458   -3.9927    0.7599 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4832    3.5559    3.6942 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
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M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
2-[(2-{[2-({2-[(6-amino-2-{[2-amino-1-hydroxy-3-(1H-indol-3-yl)propylidene]amino}-1-hydroxyhexylidene)amino]-1-hydroxy-3-(4-hydroxyphenyl)propylidene}amino)-1-hydroxy-4-(methylsulfanyl)butylidene]amino}-1-hydroxy-3-methylbutylidene)amino]-4-(methylsulfanyl)butanoate	Generator
2-[(2-{[2-({2-[(6-amino-2-{[2-amino-1-hydroxy-3-(1H-indol-3-yl)propylidene]amino}-1-hydroxyhexylidene)amino]-1-hydroxy-3-(4-hydroxyphenyl)propylidene}amino)-1-hydroxy-4-(methylsulphanyl)butylidene]amino}-1-hydroxy-3-methylbutylidene)amino]-4-(methylsulphanyl)butanoate	Generator
2-[(2-{[2-({2-[(6-amino-2-{[2-amino-1-hydroxy-3-(1H-indol-3-yl)propylidene]amino}-1-hydroxyhexylidene)amino]-1-hydroxy-3-(4-hydroxyphenyl)propylidene}amino)-1-hydroxy-4-(methylsulphanyl)butylidene]amino}-1-hydroxy-3-methylbutylidene)amino]-4-(methylsulphanyl)butanoic acid	Generator

Chemical Formula

C₄₁H₆₀N₈O₈S₂

Average Molecular Weight

857.1

Monoisotopic Molecular Weight

856.397553272

IUPAC Name

2-{2-[2-(2-{6-amino-2-[2-amino-3-(1H-indol-3-yl)propanamido]hexanamido}-3-(4-hydroxyphenyl)propanamido)-4-(methylsulfanyl)butanamido]-3-methylbutanamido}-4-(methylsulfanyl)butanoic acid

Traditional Name

2-{2-[2-(2-{6-amino-2-[2-amino-3-(1H-indol-3-yl)propanamido]hexanamido}-3-(4-hydroxyphenyl)propanamido)-4-(methylsulfanyl)butanamido]-3-methylbutanamido}-4-(methylsulfanyl)butanoic acid

CAS Registry Number

Not Available

SMILES

CSCCC(NC(=O)C(NC(=O)C(CCSC)NC(=O)C(CC1=CC=C(O)C=C1)NC(=O)C(CCCCN)NC(=O)C(N)CC1=CNC2=CC=CC=C12)C(C)C)C(O)=O

InChI Identifier

InChI=1S/C41H60N8O8S2/c1-24(2)35(40(55)47-33(41(56)57)17-20-59-4)49-38(53)32(16-19-58-3)46-39(54)34(21-25-12-14-27(50)15-13-25)48-37(52)31(11-7-8-18-42)45-36(51)29(43)22-26-23-44-30-10-6-5-9-28(26)30/h5-6,9-10,12-15,23-24,29,31-35,44,50H,7-8,11,16-22,42-43H2,1-4H3,(H,45,51)(H,46,54)(H,47,55)(H,48,52)(H,49,53)(H,56,57)

InChI Key

VQBTUIJFUPRJOH-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
Tyrosine or derivatives
Phenylalanine or derivatives
Methionine or derivatives
Valine or derivatives
N-acyl-alpha-amino acid
N-acyl-alpha amino acid or derivatives
Alpha-amino acid amide
Triptan
N-substituted-alpha-amino acid
Alpha-amino acid or derivatives
Amphetamine or derivatives
3-alkylindole
Indole
Indole or derivatives
Aralkylamine
Phenol
Thia fatty acid
Hydroxy fatty acid
1-hydroxy-2-unsubstituted benzenoid
Monocyclic benzene moiety
Fatty amide
N-acyl-amine
Fatty acyl
Substituted pyrrole
Benzenoid
Pyrrole
Heteroaromatic compound
Amino acid
Amino acid or derivatives
Secondary carboxylic acid amide
Carboxamide group
Sulfenyl compound
Dialkylthioether
Thioether
Organoheterocyclic compound
Monocarboxylic acid or derivatives
Azacycle
Carboxylic acid
Primary amine
Organic oxygen compound
Hydrocarbon derivative
Primary aliphatic amine
Carbonyl group
Organic nitrogen compound
Organic oxide
Amine
Organonitrogen compound
Organooxygen compound
Organosulfur compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (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	-0.02	ALOGPS
logP	-0.52	ChemAxon
logS	-5.4	ALOGPS
pKa (Strongest Acidic)	3.55	ChemAxon
pKa (Strongest Basic)	10.28	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	10	ChemAxon
Polar Surface Area	270.86 Å²	ChemAxon
Rotatable Bond Count	26	ChemAxon
Refractivity	229.77 m³·mol⁻¹	ChemAxon
Polarizability	92.32 Å³	ChemAxon
Number of Rings	3	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-2H]-	312.551	30932474
DeepCCS	[M+Na]+	286.689	30932474
AllCCS	[M+H]+	290.4	32859911
AllCCS	[M+H-H2O]+	290.7	32859911
AllCCS	[M+NH4]+	290.1	32859911
AllCCS	[M+Na]+	289.9	32859911
AllCCS	[M-H]-	226.0	32859911
AllCCS	[M+Na-2H]-	231.2	32859911
AllCCS	[M+HCOO]-	236.9	32859911

Predicted Kovats Retention Indices

Not Available

Spectra

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Trp-Lys-Tyr-Met-Val-D-Met 10V, Negative-QTOF	splash10-0a4i-0000000090-f3dc28bc288d036439c9	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Trp-Lys-Tyr-Met-Val-D-Met 20V, Negative-QTOF	splash10-052b-8100043980-db8f51dc4c4545c1f35a	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Trp-Lys-Tyr-Met-Val-D-Met 40V, Negative-QTOF	splash10-0002-9600300210-b6ce5b4c2b30075d8d27	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Trp-Lys-Tyr-Met-Val-D-Met 10V, Positive-QTOF	splash10-0a4i-0400002190-c74b2b778ec034835f69	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Trp-Lys-Tyr-Met-Val-D-Met 20V, Positive-QTOF	splash10-0udi-3900001100-d5408df88b93512beaa6	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Trp-Lys-Tyr-Met-Val-D-Met 40V, Positive-QTOF	splash10-03di-9700011000-5e322fa56c395608578e	2021-10-12	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-10-13	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

11519997

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

22646158

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 Trp-Lys-Tyr-Met-Val-D-Met (HMDB0247832)

MOL for HMDB0247832 (Trp-Lys-Tyr-Met-Val-D-Met)

3D MOL for HMDB0247832 (Trp-Lys-Tyr-Met-Val-D-Met)

3D SDF for HMDB0247832 (Trp-Lys-Tyr-Met-Val-D-Met)

3D-SDF for HMDB0247832 (Trp-Lys-Tyr-Met-Val-D-Met)

PDB for HMDB0247832 (Trp-Lys-Tyr-Met-Val-D-Met)

3D PDB for HMDB0247832 (Trp-Lys-Tyr-Met-Val-D-Met)

SMILES for HMDB0247832 (Trp-Lys-Tyr-Met-Val-D-Met)

INCHI for HMDB0247832 (Trp-Lys-Tyr-Met-Val-D-Met)

Structure for HMDB0247832 (Trp-Lys-Tyr-Met-Val-D-Met)

3D Structure for HMDB0247832 (Trp-Lys-Tyr-Met-Val-D-Met)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

MS/MS Spectra

NMR Spectra