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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 13:49:22 UTC

Update Date

2021-09-26 23:08:31 UTC

HMDB ID

HMDB0254488

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Met-enkephalin-Arg-Phe

Description

Met-enkephalin-Arg-Phe belongs to the class of organic compounds known as oligopeptides. These are organic compounds containing a sequence of between three and ten alpha-amino acids joined by peptide bonds. Based on a literature review a significant number of articles have been published on Met-enkephalin-Arg-Phe. This compound has been identified in human blood as reported by (PMID: 31557052 ). Met-enkephalin-arg-phe is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Met-enkephalin-Arg-Phe 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

  Mrv1652309112115492D          

 62 64  0  0  0  0            999 V2000
   14.1160  -14.5371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4420  -14.0614    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   13.5168  -13.2398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8428  -12.7642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9177  -11.9426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2436  -11.4669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3185  -10.6453    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4946  -11.8129    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.8206  -11.3372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8955  -10.5156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2214  -10.0399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4724  -10.3859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7983   -9.9102    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.8732   -9.0886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6222   -8.7427    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1992   -8.6130    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.0716  -11.6831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9967  -12.5047    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3975  -11.2075    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.6485  -11.5534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9745  -11.0777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2255  -11.4237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1506  -12.2453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4016  -12.5912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7276  -12.1155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8025  -11.2940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5514  -10.9480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737  -12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8247  -12.7209    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2477  -12.8507    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.6666  -11.5966    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.3407  -12.0723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2658  -12.8939    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.0897  -11.7264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1646  -10.9048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4905  -10.4291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7415  -10.7751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0675  -10.2994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1424   -9.4778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8913   -9.1319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5654   -9.6075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7638  -12.2020    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.5127  -11.8561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5876  -11.0345    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.1868  -12.3318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9358  -11.9858    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.6098  -12.4615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5349  -13.2831    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.3588  -12.1155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0329  -12.5912    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.7818  -12.2453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8567  -11.4237    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.4559  -12.7209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.2049  -12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8790  -12.8507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.6279  -12.5047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.3020  -12.9804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2271  -13.8020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4781  -14.1479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8041  -13.6723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.9012  -14.2776    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.3810  -13.5425    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
  9 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  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 22 27  1  0  0  0  0
 20 28  1  0  0  0  0
 28 29  2  0  0  0  0
 28 30  1  0  0  0  0
  5 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 32 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 39 40  1  0  0  0  0
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 36 41  1  0  0  0  0
 34 42  1  0  0  0  0
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 59 60  2  0  0  0  0
 55 60  1  0  0  0  0
 58 61  1  0  0  0  0
 53 62  1  0  0  0  0
M  END

HMDB0254488
     RDKit          3D
Met-enkephalin-Arg-Phe
118120  0  0  0  0  0  0  0  0999 V2000
   -0.1200   -0.9941    3.8708 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4618   -2.3588    2.9075 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4600   -2.8290    1.4722 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5051   -2.0329    0.2708 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9955   -0.6977    0.0536 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2995    0.3571    0.7891 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8939    0.9066    0.2925 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2891    0.3064   -0.8115 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7780    1.9685    0.7048 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3837    2.9677    1.6688 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9711    2.6914    3.0205 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9027    2.4676    3.9950 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5685    2.2611    5.3182 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2491    2.2730    5.7156 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7233    2.4967    4.7548 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3646    2.7001    3.4433 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1681    1.5091    0.7196 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6051    0.4548    1.5243 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7039   -0.0931    2.2583 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9467   -0.1010    1.6474 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8667    0.5356    0.7309 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6629    0.3786   -0.6600 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6394   -0.3292   -1.0073 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4995    0.9395   -1.7373 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6070    1.6745   -1.1933 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5654    1.0214   -0.3870 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5382   -0.1926   -0.0991 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7082    1.8067    0.1842 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3487    1.0979    1.2824 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.7574    1.9828   -0.9258 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1554    0.5867   -1.2818 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4786   -0.0721   -2.2692 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8800   -1.3735   -2.5545 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9158   -1.9529   -1.8605 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3364   -3.2477   -2.1223 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.5999   -1.2750   -0.8569 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2073    0.0118   -0.5706 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4533   -0.5099    0.2281 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8776    0.3479    1.0278 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4218   -1.2654   -0.4773 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8202   -1.0475   -0.2388 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5936   -2.3534   -0.1414 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4752   -3.1382   -1.4339 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2411   -4.4317   -1.3495 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7312   -5.2798   -0.2792 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2758   -6.4236   -0.0237 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7591   -7.2159    1.0150 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3765   -6.8585   -0.7905 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4660   -0.1397   -1.2342 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8170    0.3529   -2.1699 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8283    0.1399   -1.0773 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6425    0.9889   -1.9182 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1159    2.1387   -1.0663 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9717    3.1072   -1.7453 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3589    3.0302   -1.7503 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1043    3.9752   -2.4098 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4947    5.0148   -3.0777 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1156    5.1284   -3.0975 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3953    4.1630   -2.4251 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7986    0.2090   -2.4077 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9368   -0.9808   -2.0620 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7552    0.7565   -3.2533 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2229   -0.9063    3.9518 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2002   -1.1955    4.9479 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3321   -0.0300    3.6413 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4922   -3.2404    1.7723 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0188   -3.8407    1.1496 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5763   -2.1223   -0.1868 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0308   -2.6942   -0.5376 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7802   -0.3944   -1.0433 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7643    0.6494    1.6622 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8602    2.6403   -0.3345 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6175    3.6825    1.1573 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2586    3.7217    1.7666 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9629    2.4526    3.7120 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3116    2.0911    6.0632 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0553    2.1147    6.7399 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7857    2.5173    5.0203 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1383    2.8742    2.7145 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8522    2.0009    0.1128 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9905   -1.1931    1.3825 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3287   -0.0746    2.6940 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6418    1.1093    1.1442 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9322    0.1444   -2.3896 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8752    1.5535   -2.4390 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7408    2.7093   -1.3747 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4239    2.7962    0.5215 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8838    1.4586    2.1655 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1070    0.0811    1.2570 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6179    2.5462   -0.5262 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3149    2.5044   -1.7956 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6682    0.3548   -2.8272 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3759   -1.9568   -3.3367 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8889   -3.7952   -2.8298 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.4208   -1.7227   -0.2995 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7099    0.5786    0.2029 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0873   -1.9676   -1.1621 H   0  0  0  0  0  0  0  0  0  0  0  0
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 62118  1  0
M  END

  Mrv1652309112115492D          

 62 64  0  0  0  0            999 V2000
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   13.4420  -14.0614    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
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   12.9177  -11.9426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2436  -11.4669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3185  -10.6453    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4946  -11.8129    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   10.8955  -10.5156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2214  -10.0399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.5654   -9.6075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7638  -12.2020    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.5127  -11.8561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5876  -11.0345    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   24.9012  -14.2776    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.3810  -13.5425    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
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  6  7  2  0  0  0  0
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 14 15  1  0  0  0  0
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 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
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 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
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 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 22 27  1  0  0  0  0
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 28 29  2  0  0  0  0
 28 30  1  0  0  0  0
  5 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 32 34  1  0  0  0  0
 34 35  1  0  0  0  0
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 38 39  2  0  0  0  0
 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
 36 41  1  0  0  0  0
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 42 43  1  0  0  0  0
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 53 62  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0254488

> <DATABASE_NAME>
hmdb

> <SMILES>
CSCCC(NC(=O)C(CC1=CC=CC=C1)NC(=O)CNC(=O)CNC(=O)C(N)CC1=CC=C(O)C=C1)C(=O)NC(CCCN=C(N)N)C(=O)NC(CC1=CC=CC=C1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C42H56N10O9S/c1-62-20-18-32(39(58)50-31(13-8-19-46-42(44)45)38(57)52-34(41(60)61)23-27-11-6-3-7-12-27)51-40(59)33(22-26-9-4-2-5-10-26)49-36(55)25-47-35(54)24-48-37(56)30(43)21-28-14-16-29(53)17-15-28/h2-7,9-12,14-17,30-34,53H,8,13,18-25,43H2,1H3,(H,47,54)(H,48,56)(H,49,55)(H,50,58)(H,51,59)(H,52,57)(H,60,61)(H4,44,45,46)

> <INCHI_KEY>
KTQKWSPZOZKAEE-UHFFFAOYSA-N

> <FORMULA>
C42H56N10O9S

> <MOLECULAR_WEIGHT>
877.03

> <EXACT_MASS>
876.395244597

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_ATOM_COUNT>
118

> <JCHEM_AVERAGE_POLARIZABILITY>
92.77952460526441

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
11

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-(2-{2-[2-(2-{2-[2-amino-3-(4-hydroxyphenyl)propanamido]acetamido}acetamido)-3-phenylpropanamido]-4-(methylsulfanyl)butanamido}-5-[(diaminomethylidene)amino]pentanamido)-3-phenylpropanoic acid

> <ALOGPS_LOGP>
-1.35

> <JCHEM_LOGP>
-2.3749164777756593

> <ALOGPS_LOGS>
-5.04

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
9.489650306122039

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.4278595462876003

> <JCHEM_PKA_STRONGEST_BASIC>
10.818689315752419

> <JCHEM_POLAR_SURFACE_AREA>
322.54999999999995

> <JCHEM_REFRACTIVITY>
231.35350000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
26

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.08e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-(2-{2-[2-(2-{2-[2-amino-3-(4-hydroxyphenyl)propanamido]acetamido}acetamido)-3-phenylpropanamido]-4-(methylsulfanyl)butanamido}-5-[(diaminomethylidene)amino]pentanamido)-3-phenylpropanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0254488
     RDKit          3D
Met-enkephalin-Arg-Phe
118120  0  0  0  0  0  0  0  0999 V2000
   -0.1200   -0.9941    3.8708 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4618   -2.3588    2.9075 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4600   -2.8290    1.4722 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5051   -2.0329    0.2708 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9955   -0.6977    0.0536 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2995    0.3571    0.7891 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8939    0.9066    0.2925 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2891    0.3064   -0.8115 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7780    1.9685    0.7048 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3837    2.9677    1.6688 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9711    2.6914    3.0205 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9027    2.4676    3.9950 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5685    2.2611    5.3182 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2491    2.2730    5.7156 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7233    2.4967    4.7548 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3646    2.7001    3.4433 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1681    1.5091    0.7196 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6051    0.4548    1.5243 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7039   -0.0931    2.2583 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9467   -0.1010    1.6474 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8667    0.5356    0.7309 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6629    0.3786   -0.6600 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6394   -0.3292   -1.0073 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4995    0.9395   -1.7373 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6070    1.6745   -1.1933 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5654    1.0214   -0.3870 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5382   -0.1926   -0.0991 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7082    1.8067    0.1842 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3487    1.0979    1.2824 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.7574    1.9828   -0.9258 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1554    0.5867   -1.2818 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4786   -0.0721   -2.2692 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8800   -1.3735   -2.5545 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9158   -1.9529   -1.8605 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.0968   -2.9623    0.6615 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4121   -3.4214   -1.6127 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8393   -2.5209   -2.2617 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1193   -4.9954   -2.2911 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3171   -4.2336   -1.2258 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6138   -6.8681    2.0050 H   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      26.350 -27.136   0.000  0.00  0.00           C+0
HETATM    2  S   UNK     0      25.092 -26.248   0.000  0.00  0.00           S+0
HETATM    3  C   UNK     0      25.231 -24.714   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      23.973 -23.826   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      24.113 -22.293   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      22.855 -21.405   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      22.995 -19.871   0.000  0.00  0.00           O+0
HETATM    8  N   UNK     0      21.457 -22.051   0.000  0.00  0.00           N+0
HETATM    9  C   UNK     0      20.198 -21.163   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      20.338 -19.629   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      19.080 -18.741   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      17.682 -19.387   0.000  0.00  0.00           C+0
HETATM   13  N   UNK     0      16.424 -18.499   0.000  0.00  0.00           N+0
HETATM   14  C   UNK     0      16.563 -16.965   0.000  0.00  0.00           C+0
HETATM   15  N   UNK     0      17.961 -16.320   0.000  0.00  0.00           N+0
HETATM   16  N   UNK     0      15.305 -16.078   0.000  0.00  0.00           N+0
HETATM   17  C   UNK     0      18.800 -21.809   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      18.660 -23.342   0.000  0.00  0.00           O+0
HETATM   19  N   UNK     0      17.542 -20.921   0.000  0.00  0.00           N+0
HETATM   20  C   UNK     0      16.144 -21.566   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      14.886 -20.678   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      13.488 -21.324   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      13.348 -22.858   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      11.950 -23.504   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      10.691 -22.616   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      10.831 -21.082   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      12.229 -20.436   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      16.004 -23.100   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      14.606 -23.746   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0      17.262 -23.988   0.000  0.00  0.00           O+0
HETATM   31  N   UNK     0      25.511 -21.647   0.000  0.00  0.00           N+0
HETATM   32  C   UNK     0      26.769 -22.535   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      26.630 -24.069   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0      28.167 -21.889   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      28.307 -20.356   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      27.049 -19.468   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      25.651 -20.113   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      24.393 -19.226   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      24.532 -17.692   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      25.930 -17.046   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      27.189 -17.934   0.000  0.00  0.00           C+0
HETATM   42  N   UNK     0      29.426 -22.777   0.000  0.00  0.00           N+0
HETATM   43  C   UNK     0      30.824 -22.131   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0      30.964 -20.598   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0      32.082 -23.019   0.000  0.00  0.00           C+0
HETATM   46  N   UNK     0      33.480 -22.374   0.000  0.00  0.00           N+0
HETATM   47  C   UNK     0      34.738 -23.261   0.000  0.00  0.00           C+0
HETATM   48  O   UNK     0      34.599 -24.795   0.000  0.00  0.00           O+0
HETATM   49  C   UNK     0      36.136 -22.616   0.000  0.00  0.00           C+0
HETATM   50  N   UNK     0      37.395 -23.504   0.000  0.00  0.00           N+0
HETATM   51  C   UNK     0      38.793 -22.858   0.000  0.00  0.00           C+0
HETATM   52  O   UNK     0      38.933 -21.324   0.000  0.00  0.00           O+0
HETATM   53  C   UNK     0      40.051 -23.746   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      41.449 -23.100   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      42.707 -23.988   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0      44.105 -23.342   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0      45.364 -24.230   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0      45.224 -25.764   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0      43.826 -26.409   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0      42.568 -25.522   0.000  0.00  0.00           C+0
HETATM   61  O   UNK     0      46.482 -26.652   0.000  0.00  0.00           O+0
HETATM   62  N   UNK     0      39.911 -25.279   0.000  0.00  0.00           N+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6   31                                                  
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9                                                       
CONECT    9    8   10   17                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14                                                            
CONECT   17    9   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   20                                                       
CONECT   20   19   21   28                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23   27                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   22                                                       
CONECT   28   20   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28                                                            
CONECT   31    5   32                                                       
CONECT   32   31   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32   35   42                                                  
CONECT   35   34   36                                                       
CONECT   36   35   37   41                                                  
CONECT   37   36   38                                                       
CONECT   38   37   39                                                       
CONECT   39   38   40                                                       
CONECT   40   39   41                                                       
CONECT   41   40   36                                                       
CONECT   42   34   43                                                       
CONECT   43   42   44   45                                                  
CONECT   44   43                                                            
CONECT   45   43   46                                                       
CONECT   46   45   47                                                       
CONECT   47   46   48   49                                                  
CONECT   48   47                                                            
CONECT   49   47   50                                                       
CONECT   50   49   51                                                       
CONECT   51   50   52   53                                                  
CONECT   52   51                                                            
CONECT   53   51   54   62                                                  
CONECT   54   53   55                                                       
CONECT   55   54   56   60                                                  
CONECT   56   55   57                                                       
CONECT   57   56   58                                                       
CONECT   58   57   59   61                                                  
CONECT   59   58   60                                                       
CONECT   60   59   55                                                       
CONECT   61   58                                                            
CONECT   62   53                                                            
MASTER        0    0    0    0    0    0    0    0   62    0  128    0
END

COMPND    HMDB0254488
HETATM    1  C1  UNL     1      -0.120  -0.994   3.871  1.00  0.00           C  
HETATM    2  S1  UNL     1       0.462  -2.359   2.908  1.00  0.00           S  
HETATM    3  C2  UNL     1      -0.460  -2.829   1.472  1.00  0.00           C  
HETATM    4  C3  UNL     1      -0.505  -2.033   0.271  1.00  0.00           C  
HETATM    5  C4  UNL     1      -0.996  -0.698   0.054  1.00  0.00           C  
HETATM    6  N1  UNL     1      -0.300   0.357   0.789  1.00  0.00           N  
HETATM    7  C5  UNL     1       0.894   0.907   0.292  1.00  0.00           C  
HETATM    8  O1  UNL     1       1.289   0.306  -0.812  1.00  0.00           O  
HETATM    9  C6  UNL     1       1.778   1.968   0.705  1.00  0.00           C  
HETATM   10  C7  UNL     1       1.384   2.968   1.669  1.00  0.00           C  
HETATM   11  C8  UNL     1       0.971   2.691   3.020  1.00  0.00           C  
HETATM   12  C9  UNL     1       1.903   2.468   3.995  1.00  0.00           C  
HETATM   13  C10 UNL     1       1.568   2.261   5.318  1.00  0.00           C  
HETATM   14  C11 UNL     1       0.249   2.273   5.716  1.00  0.00           C  
HETATM   15  C12 UNL     1      -0.723   2.497   4.755  1.00  0.00           C  
HETATM   16  C13 UNL     1      -0.365   2.700   3.443  1.00  0.00           C  
HETATM   17  N2  UNL     1       3.168   1.509   0.720  1.00  0.00           N  
HETATM   18  C14 UNL     1       3.605   0.455   1.524  1.00  0.00           C  
HETATM   19  O2  UNL     1       2.704  -0.093   2.258  1.00  0.00           O  
HETATM   20  C15 UNL     1       4.947  -0.101   1.647  1.00  0.00           C  
HETATM   21  N3  UNL     1       5.867   0.536   0.731  1.00  0.00           N  
HETATM   22  C16 UNL     1       5.663   0.379  -0.660  1.00  0.00           C  
HETATM   23  O3  UNL     1       4.639  -0.329  -1.007  1.00  0.00           O  
HETATM   24  C17 UNL     1       6.500   0.940  -1.737  1.00  0.00           C  
HETATM   25  N4  UNL     1       7.607   1.675  -1.193  1.00  0.00           N  
HETATM   26  C18 UNL     1       8.565   1.021  -0.387  1.00  0.00           C  
HETATM   27  O4  UNL     1       8.538  -0.193  -0.099  1.00  0.00           O  
HETATM   28  C19 UNL     1       9.708   1.807   0.184  1.00  0.00           C  
HETATM   29  N5  UNL     1      10.349   1.098   1.282  1.00  0.00           N  
HETATM   30  C20 UNL     1      10.757   1.983  -0.926  1.00  0.00           C  
HETATM   31  C21 UNL     1      11.155   0.587  -1.282  1.00  0.00           C  
HETATM   32  C22 UNL     1      10.479  -0.072  -2.269  1.00  0.00           C  
HETATM   33  C23 UNL     1      10.880  -1.373  -2.554  1.00  0.00           C  
HETATM   34  C24 UNL     1      11.916  -1.953  -1.860  1.00  0.00           C  
HETATM   35  O5  UNL     1      12.336  -3.248  -2.122  1.00  0.00           O  
HETATM   36  C25 UNL     1      12.600  -1.275  -0.857  1.00  0.00           C  
HETATM   37  C26 UNL     1      12.207   0.012  -0.571  1.00  0.00           C  
HETATM   38  C27 UNL     1      -2.453  -0.510   0.228  1.00  0.00           C  
HETATM   39  O6  UNL     1      -2.878   0.348   1.028  1.00  0.00           O  
HETATM   40  N6  UNL     1      -3.422  -1.265  -0.477  1.00  0.00           N  
HETATM   41  C28 UNL     1      -4.820  -1.047  -0.239  1.00  0.00           C  
HETATM   42  C29 UNL     1      -5.594  -2.353  -0.141  1.00  0.00           C  
HETATM   43  C30 UNL     1      -5.475  -3.138  -1.434  1.00  0.00           C  
HETATM   44  C31 UNL     1      -6.241  -4.432  -1.350  1.00  0.00           C  
HETATM   45  N7  UNL     1      -5.731  -5.280  -0.279  1.00  0.00           N  
HETATM   46  C32 UNL     1      -6.276  -6.424  -0.024  1.00  0.00           C  
HETATM   47  N8  UNL     1      -5.759  -7.216   1.015  1.00  0.00           N  
HETATM   48  N9  UNL     1      -7.377  -6.858  -0.791  1.00  0.00           N  
HETATM   49  C33 UNL     1      -5.466  -0.140  -1.234  1.00  0.00           C  
HETATM   50  O7  UNL     1      -4.817   0.353  -2.170  1.00  0.00           O  
HETATM   51  N10 UNL     1      -6.828   0.140  -1.077  1.00  0.00           N  
HETATM   52  C34 UNL     1      -7.643   0.989  -1.918  1.00  0.00           C  
HETATM   53  C35 UNL     1      -8.116   2.139  -1.066  1.00  0.00           C  
HETATM   54  C36 UNL     1      -8.972   3.107  -1.745  1.00  0.00           C  
HETATM   55  C37 UNL     1     -10.359   3.030  -1.750  1.00  0.00           C  
HETATM   56  C38 UNL     1     -11.104   3.975  -2.410  1.00  0.00           C  
HETATM   57  C39 UNL     1     -10.495   5.015  -3.078  1.00  0.00           C  
HETATM   58  C40 UNL     1      -9.116   5.128  -3.097  1.00  0.00           C  
HETATM   59  C41 UNL     1      -8.395   4.163  -2.425  1.00  0.00           C  
HETATM   60  C42 UNL     1      -8.799   0.209  -2.408  1.00  0.00           C  
HETATM   61  O8  UNL     1      -8.937  -0.981  -2.062  1.00  0.00           O  
HETATM   62  O9  UNL     1      -9.755   0.757  -3.253  1.00  0.00           O  
HETATM   63  H1  UNL     1      -1.223  -0.906   3.952  1.00  0.00           H  
HETATM   64  H2  UNL     1       0.200  -1.195   4.948  1.00  0.00           H  
HETATM   65  H3  UNL     1       0.332  -0.030   3.641  1.00  0.00           H  
HETATM   66  H4  UNL     1      -1.492  -3.240   1.772  1.00  0.00           H  
HETATM   67  H5  UNL     1       0.019  -3.841   1.150  1.00  0.00           H  
HETATM   68  H6  UNL     1       0.576  -2.122  -0.187  1.00  0.00           H  
HETATM   69  H7  UNL     1      -1.031  -2.694  -0.538  1.00  0.00           H  
HETATM   70  H8  UNL     1      -0.780  -0.394  -1.043  1.00  0.00           H  
HETATM   71  H9  UNL     1      -0.764   0.649   1.662  1.00  0.00           H  
HETATM   72  H10 UNL     1       1.860   2.640  -0.335  1.00  0.00           H  
HETATM   73  H11 UNL     1       0.618   3.683   1.157  1.00  0.00           H  
HETATM   74  H12 UNL     1       2.259   3.722   1.767  1.00  0.00           H  
HETATM   75  H13 UNL     1       2.963   2.453   3.712  1.00  0.00           H  
HETATM   76  H14 UNL     1       2.312   2.091   6.063  1.00  0.00           H  
HETATM   77  H15 UNL     1      -0.055   2.115   6.740  1.00  0.00           H  
HETATM   78  H16 UNL     1      -1.786   2.517   5.020  1.00  0.00           H  
HETATM   79  H17 UNL     1      -1.138   2.874   2.714  1.00  0.00           H  
HETATM   80  H18 UNL     1       3.852   2.001   0.113  1.00  0.00           H  
HETATM   81  H19 UNL     1       4.991  -1.193   1.382  1.00  0.00           H  
HETATM   82  H20 UNL     1       5.329  -0.075   2.694  1.00  0.00           H  
HETATM   83  H21 UNL     1       6.642   1.109   1.144  1.00  0.00           H  
HETATM   84  H22 UNL     1       6.932   0.144  -2.390  1.00  0.00           H  
HETATM   85  H23 UNL     1       5.875   1.554  -2.439  1.00  0.00           H  
HETATM   86  H24 UNL     1       7.741   2.709  -1.375  1.00  0.00           H  
HETATM   87  H25 UNL     1       9.424   2.796   0.521  1.00  0.00           H  
HETATM   88  H26 UNL     1       9.884   1.459   2.165  1.00  0.00           H  
HETATM   89  H27 UNL     1      10.107   0.081   1.257  1.00  0.00           H  
HETATM   90  H28 UNL     1      11.618   2.546  -0.526  1.00  0.00           H  
HETATM   91  H29 UNL     1      10.315   2.504  -1.796  1.00  0.00           H  
HETATM   92  H30 UNL     1       9.668   0.355  -2.827  1.00  0.00           H  
HETATM   93  H31 UNL     1      10.376  -1.957  -3.337  1.00  0.00           H  
HETATM   94  H32 UNL     1      11.889  -3.795  -2.830  1.00  0.00           H  
HETATM   95  H33 UNL     1      13.421  -1.723  -0.300  1.00  0.00           H  
HETATM   96  H34 UNL     1      12.710   0.579   0.203  1.00  0.00           H  
HETATM   97  H35 UNL     1      -3.087  -1.968  -1.162  1.00  0.00           H  
HETATM   98  H36 UNL     1      -4.996  -0.509   0.740  1.00  0.00           H  
HETATM   99  H37 UNL     1      -6.623  -2.176   0.160  1.00  0.00           H  
HETATM  100  H38 UNL     1      -5.097  -2.962   0.661  1.00  0.00           H  
HETATM  101  H39 UNL     1      -4.412  -3.421  -1.613  1.00  0.00           H  
HETATM  102  H40 UNL     1      -5.839  -2.521  -2.262  1.00  0.00           H  
HETATM  103  H41 UNL     1      -6.119  -4.995  -2.291  1.00  0.00           H  
HETATM  104  H42 UNL     1      -7.317  -4.234  -1.226  1.00  0.00           H  
HETATM  105  H43 UNL     1      -5.614  -6.868   2.005  1.00  0.00           H  
HETATM  106  H44 UNL     1      -5.482  -8.225   0.850  1.00  0.00           H  
HETATM  107  H45 UNL     1      -8.298  -6.355  -0.784  1.00  0.00           H  
HETATM  108  H46 UNL     1      -7.287  -7.709  -1.390  1.00  0.00           H  
HETATM  109  H47 UNL     1      -7.339  -0.305  -0.258  1.00  0.00           H  
HETATM  110  H48 UNL     1      -7.050   1.428  -2.756  1.00  0.00           H  
HETATM  111  H49 UNL     1      -8.683   1.737  -0.189  1.00  0.00           H  
HETATM  112  H50 UNL     1      -7.236   2.708  -0.638  1.00  0.00           H  
HETATM  113  H51 UNL     1     -10.836   2.205  -1.214  1.00  0.00           H  
HETATM  114  H52 UNL     1     -12.181   3.875  -2.387  1.00  0.00           H  
HETATM  115  H53 UNL     1     -11.095   5.760  -3.598  1.00  0.00           H  
HETATM  116  H54 UNL     1      -8.595   5.921  -3.605  1.00  0.00           H  
HETATM  117  H55 UNL     1      -7.305   4.240  -2.435  1.00  0.00           H  
HETATM  118  H56 UNL     1      -9.543   1.402  -4.015  1.00  0.00           H  
CONECT    1    2   63   64   65
CONECT    2    3
CONECT    3    4   66   67
CONECT    4    5   68   69
CONECT    5    6   38   70
CONECT    6    7   71
CONECT    7    8    8    9
CONECT    9   10   17   72
CONECT   10   11   73   74
CONECT   11   12   12   16
CONECT   12   13   75
CONECT   13   14   14   76
CONECT   14   15   77
CONECT   15   16   16   78
CONECT   16   79
CONECT   17   18   80
CONECT   18   19   19   20
CONECT   20   21   81   82
CONECT   21   22   83
CONECT   22   23   23   24
CONECT   24   25   84   85
CONECT   25   26   86
CONECT   26   27   27   28
CONECT   28   29   30   87
CONECT   29   88   89
CONECT   30   31   90   91
CONECT   31   32   32   37
CONECT   32   33   92
CONECT   33   34   34   93
CONECT   34   35   36
CONECT   35   94
CONECT   36   37   37   95
CONECT   37   96
CONECT   38   39   39   40
CONECT   40   41   97
CONECT   41   42   49   98
CONECT   42   43   99  100
CONECT   43   44  101  102
CONECT   44   45  103  104
CONECT   45   46   46
CONECT   46   47   48
CONECT   47  105  106
CONECT   48  107  108
CONECT   49   50   50   51
CONECT   51   52  109
CONECT   52   53   60  110
CONECT   53   54  111  112
CONECT   54   55   55   59
CONECT   55   56  113
CONECT   56   57   57  114
CONECT   57   58  115
CONECT   58   59   59  116
CONECT   59  117
CONECT   60   61   61   62
CONECT   62  118
END

HMDB0254488
     RDKit          3D
Met-enkephalin-Arg-Phe
118120  0  0  0  0  0  0  0  0999 V2000
   -0.1200   -0.9941    3.8708 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4618   -2.3588    2.9075 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4600   -2.8290    1.4722 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5051   -2.0329    0.2708 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9955   -0.6977    0.0536 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2995    0.3571    0.7891 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8939    0.9066    0.2925 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2891    0.3064   -0.8115 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7780    1.9685    0.7048 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3837    2.9677    1.6688 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9711    2.6914    3.0205 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9027    2.4676    3.9950 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5685    2.2611    5.3182 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2491    2.2730    5.7156 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7233    2.4967    4.7548 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3646    2.7001    3.4433 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1681    1.5091    0.7196 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6051    0.4548    1.5243 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7039   -0.0931    2.2583 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9467   -0.1010    1.6474 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8667    0.5356    0.7309 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6629    0.3786   -0.6600 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6394   -0.3292   -1.0073 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4995    0.9395   -1.7373 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6070    1.6745   -1.1933 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5654    1.0214   -0.3870 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5382   -0.1926   -0.0991 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7082    1.8067    0.1842 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3487    1.0979    1.2824 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.7574    1.9828   -0.9258 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1554    0.5867   -1.2818 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4786   -0.0721   -2.2692 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8800   -1.3735   -2.5545 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9158   -1.9529   -1.8605 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3364   -3.2477   -2.1223 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.5999   -1.2750   -0.8569 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2073    0.0118   -0.5706 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4533   -0.5099    0.2281 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8776    0.3479    1.0278 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4218   -1.2654   -0.4773 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8202   -1.0475   -0.2388 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5936   -2.3534   -0.1414 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4752   -3.1382   -1.4339 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2411   -4.4317   -1.3495 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7312   -5.2798   -0.2792 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2758   -6.4236   -0.0237 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7591   -7.2159    1.0150 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3765   -6.8585   -0.7905 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4660   -0.1397   -1.2342 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8170    0.3529   -2.1699 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8283    0.1399   -1.0773 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6425    0.9889   -1.9182 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1159    2.1387   -1.0663 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9717    3.1072   -1.7453 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3589    3.0302   -1.7503 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1043    3.9752   -2.4098 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4947    5.0148   -3.0777 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1156    5.1284   -3.0975 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3953    4.1630   -2.4251 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7986    0.2090   -2.4077 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9368   -0.9808   -2.0620 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7552    0.7565   -3.2533 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2229   -0.9063    3.9518 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2002   -1.1955    4.9479 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3321   -0.0300    3.6413 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4922   -3.2404    1.7723 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0188   -3.8407    1.1496 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5763   -2.1223   -0.1868 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0308   -2.6942   -0.5376 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7802   -0.3944   -1.0433 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7643    0.6494    1.6622 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8602    2.6403   -0.3345 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6175    3.6825    1.1573 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2586    3.7217    1.7666 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9629    2.4526    3.7120 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3116    2.0911    6.0632 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.1383    2.8742    2.7145 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8522    2.0009    0.1128 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9905   -1.1931    1.3825 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3287   -0.0746    2.6940 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6418    1.1093    1.1442 H   0  0  0  0  0  0  0  0  0  0  0  0
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    9.6682    0.3548   -2.8272 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3759   -1.9568   -3.3367 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8889   -3.7952   -2.8298 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.4208   -1.7227   -0.2995 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7099    0.5786    0.2029 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0873   -1.9676   -1.1621 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9957   -0.5090    0.7399 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6234   -2.1761    0.1597 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0968   -2.9623    0.6615 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4121   -3.4214   -1.6127 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8393   -2.5209   -2.2617 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1193   -4.9954   -2.2911 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3171   -4.2336   -1.2258 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6138   -6.8681    2.0050 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4821   -8.2245    0.8502 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2984   -6.3545   -0.7837 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2867   -7.7087   -1.3902 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3393   -0.3048   -0.2578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0501    1.4285   -2.7556 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6830    1.7372   -0.1892 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2363    2.7083   -0.6375 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8363    2.2051   -1.2141 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1808    3.8755   -2.3866 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0952    5.7605   -3.5982 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5950    5.9210   -3.6052 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3048    4.2403   -2.4345 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5430    1.4018   -4.0146 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
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M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₄₂H₅₆N₁₀O₉S

Average Molecular Weight

877.03

Monoisotopic Molecular Weight

876.395244597

IUPAC Name

2-(2-{2-[2-(2-{2-[2-amino-3-(4-hydroxyphenyl)propanamido]acetamido}acetamido)-3-phenylpropanamido]-4-(methylsulfanyl)butanamido}-5-[(diaminomethylidene)amino]pentanamido)-3-phenylpropanoic acid

Traditional Name

2-(2-{2-[2-(2-{2-[2-amino-3-(4-hydroxyphenyl)propanamido]acetamido}acetamido)-3-phenylpropanamido]-4-(methylsulfanyl)butanamido}-5-[(diaminomethylidene)amino]pentanamido)-3-phenylpropanoic acid

CAS Registry Number

Not Available

SMILES

CSCCC(NC(=O)C(CC1=CC=CC=C1)NC(=O)CNC(=O)CNC(=O)C(N)CC1=CC=C(O)C=C1)C(=O)NC(CCCN=C(N)N)C(=O)NC(CC1=CC=CC=C1)C(O)=O

InChI Identifier

InChI=1S/C42H56N10O9S/c1-62-20-18-32(39(58)50-31(13-8-19-46-42(44)45)38(57)52-34(41(60)61)23-27-11-6-3-7-12-27)51-40(59)33(22-26-9-4-2-5-10-26)49-36(55)25-47-35(54)24-48-37(56)30(43)21-28-14-16-29(53)17-15-28/h2-7,9-12,14-17,30-34,53H,8,13,18-25,43H2,1H3,(H,47,54)(H,48,56)(H,49,55)(H,50,58)(H,51,59)(H,52,57)(H,60,61)(H4,44,45,46)

InChI Key

KTQKWSPZOZKAEE-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
N-acyl-alpha-amino acid
N-acyl-alpha amino acid or derivatives
Alpha-amino acid amide
3-phenylpropanoic-acid
N-substituted-alpha-amino acid
Alpha-amino acid or derivatives
Amphetamine or derivatives
1-hydroxy-2-unsubstituted benzenoid
Aralkylamine
Phenol
Monocyclic benzene moiety
Fatty amide
N-acyl-amine
Fatty acyl
Benzenoid
Secondary carboxylic acid amide
Amino acid or derivatives
Amino acid
Carboxamide group
Guanidine
Propargyl-type 1,3-dipolar organic compound
Organic 1,3-dipolar compound
Dialkylthioether
Sulfenyl compound
Carboximidamide
Thioether
Monocarboxylic acid or derivatives
Carboxylic acid
Primary amine
Organic oxygen compound
Primary aliphatic amine
Organic oxide
Carbonyl group
Organic nitrogen compound
Hydrocarbon derivative
Amine
Organonitrogen compound
Organooxygen compound
Organosulfur compound
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	-1.4	ALOGPS
logP	-2.4	ChemAxon
logS	-5	ALOGPS
pKa (Strongest Acidic)	3.43	ChemAxon
pKa (Strongest Basic)	10.82	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	13	ChemAxon
Hydrogen Donor Count	11	ChemAxon
Polar Surface Area	322.55 Å²	ChemAxon
Rotatable Bond Count	26	ChemAxon
Refractivity	231.35 m³·mol⁻¹	ChemAxon
Polarizability	92.78 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+H]+	276.617	30932474
DeepCCS	[M-H]-	274.893	30932474
DeepCCS	[M-2H]-	308.925	30932474
DeepCCS	[M+Na]+	282.828	30932474
AllCCS	[M+H]+	286.7	32859911
AllCCS	[M+H-H2O]+	287.1	32859911
AllCCS	[M+NH4]+	286.3	32859911
AllCCS	[M+Na]+	286.1	32859911
AllCCS	[M-H]-	246.5	32859911
AllCCS	[M+Na-2H]-	251.6	32859911
AllCCS	[M+HCOO]-	257.3	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Met-enkephalin-Arg-Phe	CSCCC(NC(=O)C(CC1=CC=CC=C1)NC(=O)CNC(=O)CNC(=O)C(N)CC1=CC=C(O)C=C1)C(=O)NC(CCCN=C(N)N)C(=O)NC(CC1=CC=CC=C1)C(O)=O	6756.9	Standard polar	33892256
Met-enkephalin-Arg-Phe	CSCCC(NC(=O)C(CC1=CC=CC=C1)NC(=O)CNC(=O)CNC(=O)C(N)CC1=CC=C(O)C=C1)C(=O)NC(CCCN=C(N)N)C(=O)NC(CC1=CC=CC=C1)C(O)=O	4758.4	Standard non polar	33892256
Met-enkephalin-Arg-Phe	CSCCC(NC(=O)C(CC1=CC=CC=C1)NC(=O)CNC(=O)CNC(=O)C(N)CC1=CC=C(O)C=C1)C(=O)NC(CCCN=C(N)N)C(=O)NC(CC1=CC=CC=C1)C(O)=O	8020.2	Semi standard non polar	33892256

Spectra

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Met-enkephalin-Arg-Phe 10V, Positive-QTOF	splash10-004i-0130100190-e1029859fecec095a0b2	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Met-enkephalin-Arg-Phe 20V, Positive-QTOF	splash10-03dl-1602215390-2effdf0aa38e2b2dd950	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Met-enkephalin-Arg-Phe 40V, Positive-QTOF	splash10-054k-3920000000-28568fa80e0fa622ec1d	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Met-enkephalin-Arg-Phe 10V, Negative-QTOF	splash10-004i-1000000090-cabcef1695e1d4fc1896	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Met-enkephalin-Arg-Phe 20V, Negative-QTOF	splash10-056u-8921441680-13409e5bed9d9cef4c6c	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Met-enkephalin-Arg-Phe 40V, Negative-QTOF	splash10-004i-3921001200-bc83782e95df2d4b63c7	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)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-10-25	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

13194952

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

12912221

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 Met-enkephalin-Arg-Phe (HMDB0254488)

MOL for HMDB0254488 (Met-enkephalin-Arg-Phe)

3D MOL for HMDB0254488 (Met-enkephalin-Arg-Phe)

3D SDF for HMDB0254488 (Met-enkephalin-Arg-Phe)

3D-SDF for HMDB0254488 (Met-enkephalin-Arg-Phe)

PDB for HMDB0254488 (Met-enkephalin-Arg-Phe)

3D PDB for HMDB0254488 (Met-enkephalin-Arg-Phe)

SMILES for HMDB0254488 (Met-enkephalin-Arg-Phe)

INCHI for HMDB0254488 (Met-enkephalin-Arg-Phe)

Structure for HMDB0254488 (Met-enkephalin-Arg-Phe)

3D Structure for HMDB0254488 (Met-enkephalin-Arg-Phe)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

MS/MS Spectra

NMR Spectra