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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 02:00:03 UTC

Update Date

2021-09-26 22:58:56 UTC

HMDB ID

HMDB0248576

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Arg-His-Phe-Trp-Gln-Gln

Description

Arg-His-Phe-Trp-Gln-Gln 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 Arg-His-Phe-Trp-Gln-Gln. This compound has been identified in human blood as reported by (PMID: 31557052 ). Arg-his-phe-trp-gln-gln is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Arg-His-Phe-Trp-Gln-Gln 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

  Mrv1652309112104002D          

 65 68  0  0  0  0            999 V2000
    7.2899    0.8992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1000    0.7433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3700   -0.0362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8300   -0.6599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0198   -0.5040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7498    0.2756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1000   -1.4394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5599   -2.0631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7498   -1.9072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2097   -2.5308    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4797   -1.1276    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6696   -0.9717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3995   -0.1921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5894   -0.0362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9871   -0.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2648   -0.2014    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4207    0.6088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9230    1.2667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2439    2.0267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0626    2.1288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5603    1.4708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2394    0.7108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1295   -1.5953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3194   -1.4394    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3995   -2.3749    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8595   -2.9985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0493   -2.8426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5092   -3.4663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6991   -3.3103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291   -2.5308    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1590   -3.9340    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1295   -3.7781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9396   -3.9340    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5894   -4.4017    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8595   -5.1813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3194   -5.8049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5894   -6.5845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0493   -7.2081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2392   -7.0522    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3194   -7.9877    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6696   -5.3372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2097   -4.7135    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9396   -6.1167    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8300   -2.8426    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.6401   -2.9985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1802   -2.3749    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9101   -3.7781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3700   -4.4017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6401   -5.1813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4295   -5.4210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4454   -6.2459    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.6659   -6.5159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1681   -5.8580    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7203   -3.9340    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.9903   -4.7135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9199   -5.5355    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8004   -4.8695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0705   -5.6490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8806   -5.8049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1507   -6.5845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9608   -6.7404    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.2308   -7.5199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0410   -7.6758    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.6908   -8.1436    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.3405   -4.2458    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 17 22  1  0  0  0  0
 14 22  1  0  0  0  0
 12 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
 26 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  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 38 40  1  0  0  0  0
 35 41  1  0  0  0  0
 41 42  2  0  0  0  0
 41 43  1  0  0  0  0
  8 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  2  0  0  0  0
 45 47  1  0  0  0  0
 47 48  1  0  0  0  0
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 49 50  2  0  0  0  0
 50 51  1  0  0  0  0
 51 52  2  0  0  0  0
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 49 53  1  0  0  0  0
 47 54  1  0  0  0  0
 54 55  1  0  0  0  0
 55 56  2  0  0  0  0
 55 57  1  0  0  0  0
 57 58  1  0  0  0  0
 58 59  1  0  0  0  0
 59 60  1  0  0  0  0
 60 61  1  0  0  0  0
 61 62  2  0  0  0  0
 62 63  1  0  0  0  0
 62 64  1  0  0  0  0
 57 65  1  0  0  0  0
M  END

HMDB0248576
     RDKit          3D
Arg-His-Phe-Trp-Gln-Gln
121124  0  0  0  0  0  0  0  0999 V2000
  -11.6764    1.4013    0.3972 N   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1031    0.5455    1.4239 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7680   -0.4639    1.6752 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8462    0.9946    2.0030 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0469    0.0531    2.8037 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5347   -1.1788    2.1174 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7289   -0.8304    0.9640 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3473   -1.0771    0.9521 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8959   -1.6278    2.0384 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3594   -0.8100   -0.0584 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7101   -0.1445   -1.3318 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6433   -0.8629   -2.2426 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8841   -0.0790   -3.5076 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6748   -0.6106   -4.5597 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3645    1.0636   -3.6070 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0921   -0.2796    0.4367 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8756   -0.5241   -0.2228 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8710   -1.2320   -1.2992 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6068   -0.0239    0.2315 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5715    1.4852    0.2895 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5102    2.1557    1.1750 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5698    2.9866    0.7936 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1495    3.4683    1.9028 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5445    3.0116    3.0043 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7740    3.2139    4.3546 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9778    2.5918    5.2957 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9607    1.7740    4.8514 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7238    1.5673    3.5013 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5258    2.1946    2.5614 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5601   -0.4456   -0.7341 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7961   -0.4496   -0.3854 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1179   -0.0949    0.7524 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8363   -0.8628   -1.3637 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1711   -1.1571   -2.6606 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1077   -1.5807   -3.7276 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4680   -2.8768   -3.9408 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3321   -3.1816   -4.9450 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8673   -2.1993   -5.7737 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4915   -0.8857   -5.5449 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6201   -0.5573   -4.5355 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9055    0.0742   -1.3890 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1743    0.0052   -0.8145 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4686   -1.0158   -0.1471 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2108    1.0577   -0.9479 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8833    2.2823   -0.1804 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6414    2.9784   -0.5181 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4378    2.8734    0.1341 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5388    3.6658   -0.5008 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1740    4.2528   -1.5285 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4458    3.8359   -1.5380 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4883    0.5644   -0.3894 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5943    0.2899   -1.2221 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4428    0.4704   -2.4822 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8966   -0.1807   -0.7458 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7498   -0.4620   -1.8729 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.8282   -1.3799    0.1756 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2646   -1.6944    0.5434 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4081   -2.8560    1.4713 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7110   -2.6366    2.7344 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.1201   -1.7344    3.5639 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2432   -0.8974    3.3405 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4144   -1.5522    4.7791 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5403   -2.1729    1.8117 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7673   -2.5777    0.6417 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3094   -2.7384    2.8314 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1121    2.2845    0.7026 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6270    1.0968   -0.6004 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1177    1.8572    2.7005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2049    1.5388    1.2324 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6616   -0.2770    3.6736 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1854    0.6045    3.2659 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8049   -1.6286    2.8864 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2029   -0.3807    0.1706 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0581   -1.8936   -0.4491 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0490    0.9093   -1.1628 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7405   -0.0013   -1.9040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6157   -1.1194   -1.8273 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1995   -1.8684   -2.5479 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6068   -0.2199   -4.8148 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3338   -1.4197   -5.1122 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1356    0.2588    1.2938 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2111   -0.4283    1.2064 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6097    1.9180   -0.7626 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5058    1.7291    0.5939 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8786    3.2121   -0.2154 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9767    4.1240    1.9455 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5627    3.8514    4.7319 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1336    2.7308    6.3777 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3127    1.2614    5.5674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9403    0.9392    3.1401 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8856   -0.7322   -1.6705 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2736   -1.7975   -0.8933 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.5573   -2.4637   -6.5685 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9287   -0.1477   -6.2099 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.4113    1.2351   -2.0231 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.7469    3.0161   -0.1781 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2199    2.2792    1.0176 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6576    4.9510   -2.2005 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1563    4.1503   -2.2546 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5437    0.4271    0.6230 H   0  0  0  0  0  0  0  0  0  0  0  0
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    9.4064   -1.2110   -2.4807 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0201    0.4112   -2.3932 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3868   -2.2265   -0.3586 H   0  0  0  0  0  0  0  0  0  0  0  0
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   10.7913   -0.8303    0.9639 H   0  0  0  0  0  0  0  0  0  0  0  0
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  2  3  2  0
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 61117  1  0
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 62119  1  0
 62120  1  0
 65121  1  0
M  END

  Mrv1652309112104002D          

 65 68  0  0  0  0            999 V2000
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    8.1000   -1.4394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
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  4  5  1  0  0  0  0
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  1  6  1  0  0  0  0
  4  7  1  0  0  0  0
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  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
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  8 44  1  0  0  0  0
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 62 64  1  0  0  0  0
 57 65  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0248576

> <DATABASE_NAME>
hmdb

> <SMILES>
NC(CCCN=C(N)N)C(=O)NC(CC1=CN=CN1)C(=O)NC(CC1=CC=CC=C1)C(=O)NC(CC1=CNC2=CC=CC=C12)C(=O)NC(CCC(N)=O)C(=O)NC(CCC(N)=O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C42H56N14O9/c43-27(10-6-16-49-42(46)47)36(59)54-33(19-25-21-48-22-51-25)40(63)55-31(17-23-7-2-1-3-8-23)38(61)56-32(18-24-20-50-28-11-5-4-9-26(24)28)39(62)52-29(12-14-34(44)57)37(60)53-30(41(64)65)13-15-35(45)58/h1-5,7-9,11,20-22,27,29-33,50H,6,10,12-19,43H2,(H2,44,57)(H2,45,58)(H,48,51)(H,52,62)(H,53,60)(H,54,59)(H,55,63)(H,56,61)(H,64,65)(H4,46,47,49)

> <INCHI_KEY>
CKXXDJVVNYDXOD-UHFFFAOYSA-N

> <FORMULA>
C42H56N14O9

> <MOLECULAR_WEIGHT>
900.999

> <EXACT_MASS>
900.435469439

> <JCHEM_ACCEPTOR_COUNT>
14

> <JCHEM_ATOM_COUNT>
121

> <JCHEM_AVERAGE_POLARIZABILITY>
91.28629691803505

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
13

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-(2-{2-[2-(2-{2-amino-5-[(diaminomethylidene)amino]pentanamido}-3-(1H-imidazol-5-yl)propanamido)-3-phenylpropanamido]-3-(1H-indol-3-yl)propanamido}-4-carbamoylbutanamido)-4-carbamoylbutanoic acid

> <ALOGPS_LOGP>
-1.78

> <JCHEM_LOGP>
-5.579116760430435

> <ALOGPS_LOGS>
-4.76

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA>
11.907019873567485

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.2686223500643963

> <JCHEM_PKA_STRONGEST_BASIC>
11.181773630276592

> <JCHEM_POLAR_SURFACE_AREA>
403.86999999999995

> <JCHEM_REFRACTIVITY>
233.22870000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
27

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.55e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-(2-{2-[2-(2-{2-amino-5-[(diaminomethylidene)amino]pentanamido}-3-(3H-imidazol-4-yl)propanamido)-3-phenylpropanamido]-3-(1H-indol-3-yl)propanamido}-4-carbamoylbutanamido)-4-carbamoylbutanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0248576
     RDKit          3D
Arg-His-Phe-Trp-Gln-Gln
121124  0  0  0  0  0  0  0  0999 V2000
  -11.6764    1.4013    0.3972 N   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1031    0.5455    1.4239 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7680   -0.4639    1.6752 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8462    0.9946    2.0030 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0469    0.0531    2.8037 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5347   -1.1788    2.1174 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7289   -0.8304    0.9640 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3473   -1.0771    0.9521 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8959   -1.6278    2.0384 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3594   -0.8100   -0.0584 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7101   -0.1445   -1.3318 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6433   -0.8629   -2.2426 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8841   -0.0790   -3.5076 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6748   -0.6106   -4.5597 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3645    1.0636   -3.6070 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0921   -0.2796    0.4367 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8756   -0.5241   -0.2228 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8710   -1.2320   -1.2992 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

HEADER    PROTEIN                                 11-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-21         0                                  
HETATM    1  C   UNK     0      13.608   1.679   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      15.120   1.388   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      15.624  -0.068   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      14.616  -1.232   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      13.104  -0.941   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      12.600   0.514   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      15.120  -2.687   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      14.112  -3.851   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      12.600  -3.560   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      11.591  -4.724   0.000  0.00  0.00           O+0
HETATM   11  N   UNK     0      12.095  -2.105   0.000  0.00  0.00           N+0
HETATM   12  C   UNK     0      10.583  -1.814   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      10.079  -0.359   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       8.567  -0.068   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       7.443  -1.120   0.000  0.00  0.00           C+0
HETATM   16  N   UNK     0       6.094  -0.376   0.000  0.00  0.00           N+0
HETATM   17  C   UNK     0       6.385   1.136   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       5.456   2.365   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       6.055   3.783   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       7.583   3.974   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       8.513   2.746   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       7.913   1.327   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       9.575  -2.978   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       8.063  -2.687   0.000  0.00  0.00           O+0
HETATM   25  N   UNK     0      10.079  -4.433   0.000  0.00  0.00           N+0
HETATM   26  C   UNK     0       9.071  -5.597   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       7.559  -5.306   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       6.551  -6.470   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       5.038  -6.179   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0       4.534  -4.724   0.000  0.00  0.00           O+0
HETATM   31  N   UNK     0       4.030  -7.343   0.000  0.00  0.00           N+0
HETATM   32  C   UNK     0       9.575  -7.052   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      11.087  -7.343   0.000  0.00  0.00           O+0
HETATM   34  N   UNK     0       8.567  -8.217   0.000  0.00  0.00           N+0
HETATM   35  C   UNK     0       9.071  -9.672   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       8.063 -10.836   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       8.567 -12.291   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       7.559 -13.455   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0       6.046 -13.164   0.000  0.00  0.00           O+0
HETATM   40  N   UNK     0       8.063 -14.910   0.000  0.00  0.00           N+0
HETATM   41  C   UNK     0      10.583  -9.963   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0      11.591  -8.799   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0      11.087 -11.418   0.000  0.00  0.00           O+0
HETATM   44  N   UNK     0      14.616  -5.306   0.000  0.00  0.00           N+0
HETATM   45  C   UNK     0      16.128  -5.597   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0      17.136  -4.433   0.000  0.00  0.00           O+0
HETATM   47  C   UNK     0      16.632  -7.052   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      15.624  -8.217   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      16.128  -9.672   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      17.602 -10.119   0.000  0.00  0.00           C+0
HETATM   51  N   UNK     0      17.631 -11.659   0.000  0.00  0.00           N+0
HETATM   52  C   UNK     0      16.176 -12.163   0.000  0.00  0.00           C+0
HETATM   53  N   UNK     0      15.247 -10.935   0.000  0.00  0.00           N+0
HETATM   54  N   UNK     0      18.144  -7.343   0.000  0.00  0.00           N+0
HETATM   55  C   UNK     0      18.649  -8.799   0.000  0.00  0.00           C+0
HETATM   56  O   UNK     0      18.517 -10.333   0.000  0.00  0.00           O+0
HETATM   57  C   UNK     0      20.161  -9.090   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0      20.665 -10.545   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0      22.177 -10.836   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0      22.681 -12.291   0.000  0.00  0.00           C+0
HETATM   61  N   UNK     0      24.193 -12.582   0.000  0.00  0.00           N+0
HETATM   62  C   UNK     0      24.698 -14.037   0.000  0.00  0.00           C+0
HETATM   63  N   UNK     0      26.210 -14.328   0.000  0.00  0.00           N+0
HETATM   64  N   UNK     0      23.689 -15.201   0.000  0.00  0.00           N+0
HETATM   65  N   UNK     0      21.169  -7.926   0.000  0.00  0.00           N+0
CONECT    1    2    6                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5    7                                                  
CONECT    5    4    6                                                       
CONECT    6    5    1                                                       
CONECT    7    4    8                                                       
CONECT    8    7    9   44                                                  
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12                                                       
CONECT   12   11   13   23                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15   22                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18   22                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   17   14                                                  
CONECT   23   12   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   26                                                       
CONECT   26   25   27   32                                                  
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29                                                            
CONECT   32   26   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32   35                                                       
CONECT   35   34   36   41                                                  
CONECT   36   35   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   39   40                                                  
CONECT   39   38                                                            
CONECT   40   38                                                            
CONECT   41   35   42   43                                                  
CONECT   42   41                                                            
CONECT   43   41                                                            
CONECT   44    8   45                                                       
CONECT   45   44   46   47                                                  
CONECT   46   45                                                            
CONECT   47   45   48   54                                                  
CONECT   48   47   49                                                       
CONECT   49   48   50   53                                                  
CONECT   50   49   51                                                       
CONECT   51   50   52                                                       
CONECT   52   51   53                                                       
CONECT   53   52   49                                                       
CONECT   54   47   55                                                       
CONECT   55   54   56   57                                                  
CONECT   56   55                                                            
CONECT   57   55   58   65                                                  
CONECT   58   57   59                                                       
CONECT   59   58   60                                                       
CONECT   60   59   61                                                       
CONECT   61   60   62                                                       
CONECT   62   61   63   64                                                  
CONECT   63   62                                                            
CONECT   64   62                                                            
CONECT   65   57                                                            
MASTER        0    0    0    0    0    0    0    0   65    0  136    0
END

COMPND    HMDB0248576
HETATM    1  N1  UNL     1     -11.676   1.401   0.397  1.00  0.00           N  
HETATM    2  C1  UNL     1     -11.103   0.546   1.424  1.00  0.00           C  
HETATM    3  O1  UNL     1     -11.768  -0.464   1.675  1.00  0.00           O  
HETATM    4  C2  UNL     1      -9.846   0.995   2.003  1.00  0.00           C  
HETATM    5  C3  UNL     1      -9.047   0.053   2.804  1.00  0.00           C  
HETATM    6  C4  UNL     1      -8.535  -1.179   2.117  1.00  0.00           C  
HETATM    7  N2  UNL     1      -7.729  -0.830   0.964  1.00  0.00           N  
HETATM    8  C5  UNL     1      -6.347  -1.077   0.952  1.00  0.00           C  
HETATM    9  O2  UNL     1      -5.896  -1.628   2.038  1.00  0.00           O  
HETATM   10  C6  UNL     1      -5.359  -0.810  -0.058  1.00  0.00           C  
HETATM   11  C7  UNL     1      -5.710  -0.145  -1.332  1.00  0.00           C  
HETATM   12  C8  UNL     1      -6.643  -0.863  -2.243  1.00  0.00           C  
HETATM   13  C9  UNL     1      -6.884  -0.079  -3.508  1.00  0.00           C  
HETATM   14  N3  UNL     1      -7.675  -0.611  -4.560  1.00  0.00           N  
HETATM   15  O3  UNL     1      -6.364   1.064  -3.607  1.00  0.00           O  
HETATM   16  N4  UNL     1      -4.092  -0.280   0.437  1.00  0.00           N  
HETATM   17  C10 UNL     1      -2.876  -0.524  -0.223  1.00  0.00           C  
HETATM   18  O4  UNL     1      -2.871  -1.232  -1.299  1.00  0.00           O  
HETATM   19  C11 UNL     1      -1.607  -0.024   0.231  1.00  0.00           C  
HETATM   20  C12 UNL     1      -1.571   1.485   0.289  1.00  0.00           C  
HETATM   21  C13 UNL     1      -2.510   2.156   1.175  1.00  0.00           C  
HETATM   22  C14 UNL     1      -3.570   2.987   0.794  1.00  0.00           C  
HETATM   23  N5  UNL     1      -4.149   3.468   1.903  1.00  0.00           N  
HETATM   24  C15 UNL     1      -3.545   3.012   3.004  1.00  0.00           C  
HETATM   25  C16 UNL     1      -3.774   3.214   4.355  1.00  0.00           C  
HETATM   26  C17 UNL     1      -2.978   2.592   5.296  1.00  0.00           C  
HETATM   27  C18 UNL     1      -1.961   1.774   4.851  1.00  0.00           C  
HETATM   28  C19 UNL     1      -1.724   1.567   3.501  1.00  0.00           C  
HETATM   29  C20 UNL     1      -2.526   2.195   2.561  1.00  0.00           C  
HETATM   30  N6  UNL     1      -0.560  -0.446  -0.734  1.00  0.00           N  
HETATM   31  C21 UNL     1       0.796  -0.450  -0.385  1.00  0.00           C  
HETATM   32  O5  UNL     1       1.118  -0.095   0.752  1.00  0.00           O  
HETATM   33  C22 UNL     1       1.836  -0.863  -1.364  1.00  0.00           C  
HETATM   34  C23 UNL     1       1.171  -1.157  -2.661  1.00  0.00           C  
HETATM   35  C24 UNL     1       2.108  -1.581  -3.728  1.00  0.00           C  
HETATM   36  C25 UNL     1       2.468  -2.877  -3.941  1.00  0.00           C  
HETATM   37  C26 UNL     1       3.332  -3.182  -4.945  1.00  0.00           C  
HETATM   38  C27 UNL     1       3.867  -2.199  -5.774  1.00  0.00           C  
HETATM   39  C28 UNL     1       3.492  -0.886  -5.545  1.00  0.00           C  
HETATM   40  C29 UNL     1       2.620  -0.557  -4.535  1.00  0.00           C  
HETATM   41  N7  UNL     1       2.905   0.074  -1.389  1.00  0.00           N  
HETATM   42  C30 UNL     1       4.174   0.005  -0.814  1.00  0.00           C  
HETATM   43  O6  UNL     1       4.469  -1.016  -0.147  1.00  0.00           O  
HETATM   44  C31 UNL     1       5.211   1.058  -0.948  1.00  0.00           C  
HETATM   45  C32 UNL     1       4.883   2.282  -0.180  1.00  0.00           C  
HETATM   46  C33 UNL     1       3.641   2.978  -0.518  1.00  0.00           C  
HETATM   47  C34 UNL     1       2.438   2.873   0.134  1.00  0.00           C  
HETATM   48  N8  UNL     1       1.539   3.666  -0.501  1.00  0.00           N  
HETATM   49  C35 UNL     1       2.174   4.253  -1.528  1.00  0.00           C  
HETATM   50  N9  UNL     1       3.446   3.836  -1.538  1.00  0.00           N  
HETATM   51  N10 UNL     1       6.488   0.564  -0.389  1.00  0.00           N  
HETATM   52  C36 UNL     1       7.594   0.290  -1.222  1.00  0.00           C  
HETATM   53  O7  UNL     1       7.443   0.470  -2.482  1.00  0.00           O  
HETATM   54  C37 UNL     1       8.897  -0.181  -0.746  1.00  0.00           C  
HETATM   55  N11 UNL     1       9.750  -0.462  -1.873  1.00  0.00           N  
HETATM   56  C38 UNL     1       8.828  -1.380   0.176  1.00  0.00           C  
HETATM   57  C39 UNL     1      10.265  -1.694   0.543  1.00  0.00           C  
HETATM   58  C40 UNL     1      10.408  -2.856   1.471  1.00  0.00           C  
HETATM   59  N12 UNL     1       9.711  -2.637   2.734  1.00  0.00           N  
HETATM   60  C41 UNL     1      10.120  -1.734   3.564  1.00  0.00           C  
HETATM   61  N13 UNL     1      11.243  -0.897   3.341  1.00  0.00           N  
HETATM   62  N14 UNL     1       9.414  -1.552   4.779  1.00  0.00           N  
HETATM   63  C42 UNL     1      -9.540  -2.173   1.812  1.00  0.00           C  
HETATM   64  O8  UNL     1      -9.767  -2.578   0.642  1.00  0.00           O  
HETATM   65  O9  UNL     1     -10.309  -2.738   2.831  1.00  0.00           O  
HETATM   66  H1  UNL     1     -12.112   2.284   0.703  1.00  0.00           H  
HETATM   67  H2  UNL     1     -11.627   1.097  -0.600  1.00  0.00           H  
HETATM   68  H3  UNL     1     -10.118   1.857   2.701  1.00  0.00           H  
HETATM   69  H4  UNL     1      -9.205   1.539   1.232  1.00  0.00           H  
HETATM   70  H5  UNL     1      -9.662  -0.277   3.674  1.00  0.00           H  
HETATM   71  H6  UNL     1      -8.185   0.604   3.266  1.00  0.00           H  
HETATM   72  H7  UNL     1      -7.805  -1.629   2.886  1.00  0.00           H  
HETATM   73  H8  UNL     1      -8.203  -0.381   0.171  1.00  0.00           H  
HETATM   74  H9  UNL     1      -5.058  -1.894  -0.449  1.00  0.00           H  
HETATM   75  H10 UNL     1      -6.049   0.909  -1.163  1.00  0.00           H  
HETATM   76  H11 UNL     1      -4.740  -0.001  -1.904  1.00  0.00           H  
HETATM   77  H12 UNL     1      -7.616  -1.119  -1.827  1.00  0.00           H  
HETATM   78  H13 UNL     1      -6.199  -1.868  -2.548  1.00  0.00           H  
HETATM   79  H14 UNL     1      -8.607  -0.220  -4.815  1.00  0.00           H  
HETATM   80  H15 UNL     1      -7.334  -1.420  -5.112  1.00  0.00           H  
HETATM   81  H16 UNL     1      -4.136   0.259   1.294  1.00  0.00           H  
HETATM   82  H17 UNL     1      -1.211  -0.428   1.206  1.00  0.00           H  
HETATM   83  H18 UNL     1      -1.610   1.918  -0.763  1.00  0.00           H  
HETATM   84  H19 UNL     1      -0.506   1.729   0.594  1.00  0.00           H  
HETATM   85  H20 UNL     1      -3.879   3.212  -0.215  1.00  0.00           H  
HETATM   86  H21 UNL     1      -4.977   4.124   1.945  1.00  0.00           H  
HETATM   87  H22 UNL     1      -4.563   3.851   4.732  1.00  0.00           H  
HETATM   88  H23 UNL     1      -3.134   2.731   6.378  1.00  0.00           H  
HETATM   89  H24 UNL     1      -1.313   1.261   5.567  1.00  0.00           H  
HETATM   90  H25 UNL     1      -0.940   0.939   3.140  1.00  0.00           H  
HETATM   91  H26 UNL     1      -0.886  -0.732  -1.671  1.00  0.00           H  
HETATM   92  H27 UNL     1       2.274  -1.798  -0.893  1.00  0.00           H  
HETATM   93  H28 UNL     1       0.430  -1.998  -2.576  1.00  0.00           H  
HETATM   94  H29 UNL     1       0.600  -0.278  -2.986  1.00  0.00           H  
HETATM   95  H30 UNL     1       2.017  -3.610  -3.257  1.00  0.00           H  
HETATM   96  H31 UNL     1       3.600  -4.229  -5.087  1.00  0.00           H  
HETATM   97  H32 UNL     1       4.557  -2.464  -6.568  1.00  0.00           H  
HETATM   98  H33 UNL     1       3.929  -0.148  -6.210  1.00  0.00           H  
HETATM   99  H34 UNL     1       2.342   0.465  -4.374  1.00  0.00           H  
HETATM  100  H35 UNL     1       2.715   0.974  -1.948  1.00  0.00           H  
HETATM  101  H36 UNL     1       5.411   1.235  -2.023  1.00  0.00           H  
HETATM  102  H37 UNL     1       4.798   2.053   0.940  1.00  0.00           H  
HETATM  103  H38 UNL     1       5.747   3.016  -0.178  1.00  0.00           H  
HETATM  104  H39 UNL     1       2.220   2.279   1.018  1.00  0.00           H  
HETATM  105  H40 UNL     1       1.658   4.951  -2.201  1.00  0.00           H  
HETATM  106  H41 UNL     1       4.156   4.150  -2.255  1.00  0.00           H  
HETATM  107  H42 UNL     1       6.544   0.427   0.623  1.00  0.00           H  
HETATM  108  H43 UNL     1       9.393   0.622  -0.102  1.00  0.00           H  
HETATM  109  H44 UNL     1       9.406  -1.211  -2.481  1.00  0.00           H  
HETATM  110  H45 UNL     1      10.020   0.411  -2.393  1.00  0.00           H  
HETATM  111  H46 UNL     1       8.387  -2.227  -0.359  1.00  0.00           H  
HETATM  112  H47 UNL     1       8.267  -1.081   1.093  1.00  0.00           H  
HETATM  113  H48 UNL     1      10.833  -1.958  -0.394  1.00  0.00           H  
HETATM  114  H49 UNL     1      10.791  -0.830   0.964  1.00  0.00           H  
HETATM  115  H50 UNL     1      11.488  -2.933   1.722  1.00  0.00           H  
HETATM  116  H51 UNL     1      10.058  -3.804   1.063  1.00  0.00           H  
HETATM  117  H52 UNL     1      12.182  -1.340   3.232  1.00  0.00           H  
HETATM  118  H53 UNL     1      11.181   0.136   3.280  1.00  0.00           H  
HETATM  119  H54 UNL     1       9.565  -2.220   5.545  1.00  0.00           H  
HETATM  120  H55 UNL     1       8.763  -0.725   4.824  1.00  0.00           H  
HETATM  121  H56 UNL     1     -10.996  -3.443   2.725  1.00  0.00           H  
CONECT    1    2   66   67
CONECT    2    3    3    4
CONECT    4    5   68   69
CONECT    5    6   70   71
CONECT    6    7   63   72
CONECT    7    8   73
CONECT    8    9    9   10
CONECT   10   11   16   74
CONECT   11   12   75   76
CONECT   12   13   77   78
CONECT   13   14   15   15
CONECT   14   79   80
CONECT   16   17   81
CONECT   17   18   18   19
CONECT   19   20   30   82
CONECT   20   21   83   84
CONECT   21   22   22   29
CONECT   22   23   85
CONECT   23   24   86
CONECT   24   25   25   29
CONECT   25   26   87
CONECT   26   27   27   88
CONECT   27   28   89
CONECT   28   29   29   90
CONECT   30   31   91
CONECT   31   32   32   33
CONECT   33   34   41   92
CONECT   34   35   93   94
CONECT   35   36   36   40
CONECT   36   37   95
CONECT   37   38   38   96
CONECT   38   39   97
CONECT   39   40   40   98
CONECT   40   99
CONECT   41   42  100
CONECT   42   43   43   44
CONECT   44   45   51  101
CONECT   45   46  102  103
CONECT   46   47   47   50
CONECT   47   48  104
CONECT   48   49   49
CONECT   49   50  105
CONECT   50  106
CONECT   51   52  107
CONECT   52   53   53   54
CONECT   54   55   56  108
CONECT   55  109  110
CONECT   56   57  111  112
CONECT   57   58  113  114
CONECT   58   59  115  116
CONECT   59   60   60
CONECT   60   61   62
CONECT   61  117  118
CONECT   62  119  120
CONECT   63   64   64   65
CONECT   65  121
END

HMDB0248576
     RDKit          3D
Arg-His-Phe-Trp-Gln-Gln
121124  0  0  0  0  0  0  0  0999 V2000
  -11.6764    1.4013    0.3972 N   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1031    0.5455    1.4239 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7680   -0.4639    1.6752 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8462    0.9946    2.0030 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0469    0.0531    2.8037 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5347   -1.1788    2.1174 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7289   -0.8304    0.9640 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3473   -1.0771    0.9521 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8959   -1.6278    2.0384 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3594   -0.8100   -0.0584 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7101   -0.1445   -1.3318 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6433   -0.8629   -2.2426 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8841   -0.0790   -3.5076 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6748   -0.6106   -4.5597 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3645    1.0636   -3.6070 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0921   -0.2796    0.4367 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8756   -0.5241   -0.2228 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8710   -1.2320   -1.2992 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6068   -0.0239    0.2315 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5715    1.4852    0.2895 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5102    2.1557    1.1750 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5698    2.9866    0.7936 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1495    3.4683    1.9028 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5445    3.0116    3.0043 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7740    3.2139    4.3546 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9778    2.5918    5.2957 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9607    1.7740    4.8514 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7238    1.5673    3.5013 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5258    2.1946    2.5614 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5601   -0.4456   -0.7341 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7961   -0.4496   -0.3854 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1179   -0.0949    0.7524 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8363   -0.8628   -1.3637 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1711   -1.1571   -2.6606 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1077   -1.5807   -3.7276 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4680   -2.8768   -3.9408 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3321   -3.1816   -4.9450 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8673   -2.1993   -5.7737 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4915   -0.8857   -5.5449 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6201   -0.5573   -4.5355 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9055    0.0742   -1.3890 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1743    0.0052   -0.8145 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8833    2.2823   -0.1804 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.5388    3.6658   -0.5008 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1740    4.2528   -1.5285 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4458    3.8359   -1.5380 N   0  0  0  0  0  0  0  0  0  0  0  0
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    7.4428    0.4704   -2.4822 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₄₂H₅₆N₁₄O₉

Average Molecular Weight

900.999

Monoisotopic Molecular Weight

900.435469439

IUPAC Name

2-(2-{2-[2-(2-{2-amino-5-[(diaminomethylidene)amino]pentanamido}-3-(1H-imidazol-5-yl)propanamido)-3-phenylpropanamido]-3-(1H-indol-3-yl)propanamido}-4-carbamoylbutanamido)-4-carbamoylbutanoic acid

Traditional Name

2-(2-{2-[2-(2-{2-amino-5-[(diaminomethylidene)amino]pentanamido}-3-(3H-imidazol-4-yl)propanamido)-3-phenylpropanamido]-3-(1H-indol-3-yl)propanamido}-4-carbamoylbutanamido)-4-carbamoylbutanoic acid

CAS Registry Number

Not Available

SMILES

NC(CCCN=C(N)N)C(=O)NC(CC1=CN=CN1)C(=O)NC(CC1=CC=CC=C1)C(=O)NC(CC1=CNC2=CC=CC=C12)C(=O)NC(CCC(N)=O)C(=O)NC(CCC(N)=O)C(O)=O

InChI Identifier

InChI=1S/C42H56N14O9/c43-27(10-6-16-49-42(46)47)36(59)54-33(19-25-21-48-22-51-25)40(63)55-31(17-23-7-2-1-3-8-23)38(61)56-32(18-24-20-50-28-11-5-4-9-26(24)28)39(62)52-29(12-14-34(44)57)37(60)53-30(41(64)65)13-15-35(45)58/h1-5,7-9,11,20-22,27,29-33,50H,6,10,12-19,43H2,(H2,44,57)(H2,45,58)(H,48,51)(H,52,62)(H,53,60)(H,54,59)(H,55,63)(H,56,61)(H,64,65)(H4,46,47,49)

InChI Key

CKXXDJVVNYDXOD-UHFFFAOYSA-N

Chemical Taxonomy

Description

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

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Oligopeptides

Alternative Parents

Substituents

Alpha-oligopeptide
Phenylalanine or derivatives
Histidine or derivatives
Glutamine or derivatives
N-acyl-alpha amino acid or derivatives
N-acyl-alpha-amino acid
Alpha-amino acid amide
Triptan
Alpha-amino acid or derivatives
N-substituted-alpha-amino acid
3-alkylindole
Amphetamine or derivatives
Indole or derivatives
Indole
Imidazolyl carboxylic acid derivative
Monocyclic benzene moiety
N-acyl-amine
Benzenoid
Fatty amide
Substituted pyrrole
Fatty acyl
Azole
Imidazole
Pyrrole
Heteroaromatic compound
Guanidine
Primary carboxylic acid amide
Secondary carboxylic acid amide
Carboxamide group
Amino acid or derivatives
Amino acid
Azacycle
Organoheterocyclic compound
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Carboxylic acid
Carboximidamide
Monocarboxylic acid or derivatives
Amine
Carbonyl group
Organic oxide
Organic oxygen compound
Hydrocarbon derivative
Organic nitrogen compound
Primary amine
Organooxygen compound
Organonitrogen compound
Primary aliphatic amine
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)

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	-1.8	ALOGPS
logP	-5.6	ChemAxon
logS	-4.8	ALOGPS
pKa (Strongest Acidic)	3.27	ChemAxon
pKa (Strongest Basic)	11.18	ChemAxon
Physiological Charge	2	ChemAxon
Hydrogen Acceptor Count	14	ChemAxon
Hydrogen Donor Count	13	ChemAxon
Polar Surface Area	403.87 Å²	ChemAxon
Rotatable Bond Count	27	ChemAxon
Refractivity	233.23 m³·mol⁻¹	ChemAxon
Polarizability	91.29 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M-2H]-	317.384	30932474
DeepCCS	[M+Na]+	291.368	30932474

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 - Arg-His-Phe-Trp-Gln-Gln 10V, Positive-QTOF	splash10-0udi-0100000079-b900c69b4f4984a4c451	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Arg-His-Phe-Trp-Gln-Gln 20V, Positive-QTOF	splash10-003r-1100000291-92072e403fb9a4dad6d3	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Arg-His-Phe-Trp-Gln-Gln 40V, Positive-QTOF	splash10-00di-9300000100-442c02703ff3787d1570	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Arg-His-Phe-Trp-Gln-Gln 10V, Negative-QTOF	splash10-0002-0000000090-20707ce0fda1d998d71f	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Arg-His-Phe-Trp-Gln-Gln 20V, Negative-QTOF	splash10-0006-3100000390-f28f04596b9ed8f45ee4	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Arg-His-Phe-Trp-Gln-Gln 40V, Negative-QTOF	splash10-0a4m-6091021200-839370bbf3a59893a103	2021-10-12	Wishart Lab	View Spectrum

NMR Spectra

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

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

14515632

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

19991430

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 Arg-His-Phe-Trp-Gln-Gln (HMDB0248576)

MOL for HMDB0248576 (Arg-His-Phe-Trp-Gln-Gln)

3D MOL for HMDB0248576 (Arg-His-Phe-Trp-Gln-Gln)

3D SDF for HMDB0248576 (Arg-His-Phe-Trp-Gln-Gln)

3D-SDF for HMDB0248576 (Arg-His-Phe-Trp-Gln-Gln)

PDB for HMDB0248576 (Arg-His-Phe-Trp-Gln-Gln)

3D PDB for HMDB0248576 (Arg-His-Phe-Trp-Gln-Gln)

SMILES for HMDB0248576 (Arg-His-Phe-Trp-Gln-Gln)

INCHI for HMDB0248576 (Arg-His-Phe-Trp-Gln-Gln)

Structure for HMDB0248576 (Arg-His-Phe-Trp-Gln-Gln)

3D Structure for HMDB0248576 (Arg-His-Phe-Trp-Gln-Gln)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

MS/MS Spectra

NMR Spectra