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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 16:29:34 UTC

Update Date

2021-09-26 23:11:39 UTC

HMDB ID

HMDB0256173

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Acetyldiphenylalanyl-leucyl-aspartyl-isoleucyl-isoleucyl-tryptophan

Description

3-({2-[(3-{[1,1'-biphenyl]-4-yl}-1-hydroxy-2-[(1-hydroxyethylidene)amino]propylidene)amino]-1-hydroxy-4-methylpentylidene}amino)-3-({1-[(1-{[1-carboxy-2-(1H-indol-3-yl)ethyl]-C-hydroxycarbonimidoyl}-2-methylbutyl)-C-hydroxycarbonimidoyl]-2-methylbutyl}-C-hydroxycarbonimidoyl)propanoic acid belongs to the class of organic compounds known as hybrid peptides. Hybrid peptides are compounds containing at least two different types of amino acids (alpha, beta, gamma, delta) linked to each other through a peptide bond. Based on a literature review very few articles have been published on 3-({2-[(3-{[1,1'-biphenyl]-4-yl}-1-hydroxy-2-[(1-hydroxyethylidene)amino]propylidene)amino]-1-hydroxy-4-methylpentylidene}amino)-3-({1-[(1-{[1-carboxy-2-(1H-indol-3-yl)ethyl]-C-hydroxycarbonimidoyl}-2-methylbutyl)-C-hydroxycarbonimidoyl]-2-methylbutyl}-C-hydroxycarbonimidoyl)propanoic acid. This compound has been identified in human blood as reported by (PMID: 31557052 ). Acetyldiphenylalanyl-leucyl-aspartyl-isoleucyl-isoleucyl-tryptophan is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Acetyldiphenylalanyl-leucyl-aspartyl-isoleucyl-isoleucyl-tryptophan 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


  Mrv1652309112118292D          

 67 70  0  0  0  0            999 V2000
    7.1600    1.1185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2436    0.2978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9962   -0.0402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6652    0.4426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0798   -0.8609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4108   -1.3437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4945   -2.1645    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6582   -1.0058    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9893   -1.4885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0729   -2.3093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4039   -2.7921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8255   -2.6473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9091   -3.4680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2367   -1.1506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1530   -0.3298    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5677   -1.6334    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8151   -1.2954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7315   -0.4747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9789   -0.1367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2631   -0.5469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6517    0.0070    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9897    0.7596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6565    1.5144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1436    2.1803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9638    2.0914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2969    1.3367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8099    0.6708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1461   -1.7782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3935   -1.4403    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2297   -2.5990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8324   -1.1989    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    9.4178    0.1047    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2540   -1.0540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.7523   -3.1783    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9230   -0.5712    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.6756   -0.9092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7592   -1.7299    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3446   -0.4264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2610    0.3944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5084    0.7323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8394    0.2495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4247    1.5531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0972   -0.7644    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.7662   -0.2816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6825    0.5392    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5188   -0.6195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1877   -0.1367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1041    0.6840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3515    1.0220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2679    1.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9369    2.3255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6895    1.9876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7731    1.1668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8533    3.1463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1006    3.4842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0170    4.3050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6860    4.7878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4386    4.4498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5222    3.6291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6024   -1.4403    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.3550   -1.7782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0240   -1.2954    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.4386   -2.5990    0.0000 C   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
  3  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
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
  9 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
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 21 22  1  0  0  0  0
 22 23  2  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
 19 27  1  0  0  0  0
 17 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
 36 38  1  0  0  0  0
 34 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
 40 42  1  0  0  0  0
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 42 47  1  0  0  0  0
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 48 50  1  0  0  0  0
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 55 58  1  0  0  0  0
 58 59  2  0  0  0  0
 59 60  1  0  0  0  0
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 58 63  1  0  0  0  0
 50 64  1  0  0  0  0
 64 65  1  0  0  0  0
 65 66  2  0  0  0  0
 65 67  1  0  0  0  0
M  END

HMDB0256173
     RDKit          3D
Acetyldiphenylalanyl-leucyl-aspartyl-isoleucyl-isoleucyl-tryptophan
132135  0  0  0  0  0  0  0  0999 V2000
   -3.9276    0.0097   -3.0035 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0996    1.1048   -2.4460 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8795    1.1026   -0.9694 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0114    2.3116   -0.6597 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3406   -0.1485   -0.3661 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0878   -0.5969   -0.8754 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1478   -0.4241   -0.1656 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0759    0.1592    0.9462 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4491   -0.9038   -0.7037 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4298   -2.3723   -0.9858 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6925   -2.9189   -1.5252 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6900   -2.2011   -1.7223 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6897   -4.2956   -1.7979 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5198   -0.5418    0.2618 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5016    0.3612   -0.1251 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3973    0.8137   -1.3695 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6522    0.9332    0.5397 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1015    0.6599    1.8755 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3750    0.9622    3.1037 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2820    0.4670    4.2630 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9928    0.5478    3.3276 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7984    0.8165   -0.3979 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0977    1.7827   -1.3441 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2902    2.7975   -1.3638 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1636    1.8324   -2.3028 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0107    0.6856   -2.6461 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8302    0.0398   -1.6464 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0075    0.7257   -1.2731 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8749    0.1547   -0.3771 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6150   -1.0917    0.1718 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5385   -1.6938    1.1285 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2547   -0.8892    1.9947 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1611   -1.4359    2.9144 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3545   -2.8009    2.9703 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6392   -3.5978    2.1057 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7581   -3.0500    1.2129 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4614   -1.7493   -0.2010 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5768   -1.2012   -1.0947 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6293    2.4353   -3.5318 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0570    3.7058   -3.9489 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5821    4.3790   -5.1671 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9159    4.2969   -3.2095 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3464   -1.2130   -0.1458 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1560   -2.3965   -0.5054 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.6335   -1.8655    0.7952 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8696   -1.3019    0.1190 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8242   -1.0978   -1.1233 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0425   -0.9823    0.8047 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2587   -0.4722    0.2149 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9781    0.9321   -0.3482 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1865    1.5584   -0.9167 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6688    1.4157   -2.1973 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8103    2.0956   -2.2675 N   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1113    2.6867   -1.0904 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.1231    3.4903   -0.6525 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.1412    3.9818    0.6465 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1015    3.6303    1.4796 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0716    2.8223    1.0644 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0992    2.3539   -0.2483 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3705   -0.5516    1.1329 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1235   -0.9697    2.3246 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6722   -0.2305    0.8625 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8129   -2.0854    2.2508 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3324   -2.4377    2.7353 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4404   -3.4691    2.5357 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7405   -3.7516    1.9273 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3570   -0.6870   -2.2666 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3416   -0.5218   -3.7967 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8235    0.3983   -3.5751 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6697    2.0725   -2.6604 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1334    1.2525   -2.9998 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8854    1.3664   -0.5123 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9425    2.1105   -0.6847 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3068    3.1568   -1.3397 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2814    2.6523    0.3602 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0723    0.1964    0.7235 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0549   -1.0740   -1.8060 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6894   -0.3682   -1.6359 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6439   -2.6447   -1.7394 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1804   -2.9842   -0.0759 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1467   -4.9418   -1.2314 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652309112118292D          

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M  END
> <DATABASE_ID>
HMDB0256173

> <DATABASE_NAME>
hmdb

> <SMILES>
CCC(C)C(NC(=O)C(NC(=O)C(CC(O)=O)NC(=O)C(CC(C)C)NC(=O)C(CC1=CC=C(C=C1)C1=CC=CC=C1)NC(C)=O)C(C)CC)C(=O)NC(CC1=CNC2=CC=CC=C12)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C50H65N7O10/c1-8-29(5)43(48(64)55-41(50(66)67)25-35-27-51-37-18-14-13-17-36(35)37)57-49(65)44(30(6)9-2)56-47(63)40(26-42(59)60)54-45(61)38(23-28(3)4)53-46(62)39(52-31(7)58)24-32-19-21-34(22-20-32)33-15-11-10-12-16-33/h10-22,27-30,38-41,43-44,51H,8-9,23-26H2,1-7H3,(H,52,58)(H,53,62)(H,54,61)(H,55,64)(H,56,63)(H,57,65)(H,59,60)(H,66,67)

> <INCHI_KEY>
IFDNLSRYZKUGIR-UHFFFAOYSA-N

> <FORMULA>
C50H65N7O10

> <MOLECULAR_WEIGHT>
924.109

> <EXACT_MASS>
923.479291321

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
132

> <JCHEM_AVERAGE_POLARIZABILITY>
96.95299615506498

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-[2-(3-{[1,1'-biphenyl]-4-yl}-2-acetamidopropanamido)-4-methylpentanamido]-3-({1-[(1-{[1-carboxy-2-(1H-indol-3-yl)ethyl]carbamoyl}-2-methylbutyl)carbamoyl]-2-methylbutyl}carbamoyl)propanoic acid

> <ALOGPS_LOGP>
3.47

> <JCHEM_LOGP>
4.892606410999999

> <ALOGPS_LOGS>
-5.61

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
4.424657615227178

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.783801141754688

> <JCHEM_POLAR_SURFACE_AREA>
264.99

> <JCHEM_REFRACTIVITY>
248.79100000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
25

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.26e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-[2-(3-{[1,1'-biphenyl]-4-yl}-2-acetamidopropanamido)-4-methylpentanamido]-3-({1-[(1-{[1-carboxy-2-(1H-indol-3-yl)ethyl]carbamoyl}-2-methylbutyl)carbamoyl]-2-methylbutyl}carbamoyl)propanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0256173
     RDKit          3D
Acetyldiphenylalanyl-leucyl-aspartyl-isoleucyl-isoleucyl-tryptophan
132135  0  0  0  0  0  0  0  0999 V2000
   -3.9276    0.0097   -3.0035 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0996    1.1048   -2.4460 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8795    1.1026   -0.9694 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0114    2.3116   -0.6597 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3406   -0.1485   -0.3661 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4298   -2.3723   -0.9858 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.5198   -0.5418    0.2618 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5016    0.3612   -0.1251 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3973    0.8137   -1.3695 O   0  0  0  0  0  0  0  0  0  0  0  0
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    5.1015    0.6599    1.8755 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.3289   -0.0535   -0.2595 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.4508   -0.1191   -3.2138 H   0  0  0  0  0  0  0  0  0  0  0  0
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   11.8009    0.6653   -0.0688 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      13.365   2.088   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      13.521   0.556   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      14.926  -0.075   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      16.175   0.826   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      15.082  -1.607   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      13.834  -2.508   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      13.990  -4.040   0.000  0.00  0.00           O+0
HETATM    8  N   UNK     0      12.429  -1.877   0.000  0.00  0.00           N+0
HETATM    9  C   UNK     0      11.180  -2.779   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      11.336  -4.311   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      10.087  -5.212   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      12.741  -4.942   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      12.897  -6.474   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       9.775  -2.148   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       9.619  -0.616   0.000  0.00  0.00           O+0
HETATM   16  N   UNK     0       8.526  -3.049   0.000  0.00  0.00           N+0
HETATM   17  C   UNK     0       7.121  -2.418   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       6.965  -0.886   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       5.561  -0.255   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       4.224  -1.021   0.000  0.00  0.00           C+0
HETATM   21  N   UNK     0       3.083   0.013   0.000  0.00  0.00           N+0
HETATM   22  C   UNK     0       3.714   1.418   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       3.092   2.827   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       4.001   4.070   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       5.532   3.904   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       6.154   2.495   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       5.245   1.252   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       5.873  -3.319   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0       4.468  -2.688   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0       6.029  -4.851   0.000  0.00  0.00           O+0
HETATM   31  N   UNK     0      16.487  -2.238   0.000  0.00  0.00           N+0
HETATM   32  C   UNK     0      17.736  -1.337   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      17.580   0.195   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0      19.141  -1.968   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      19.297  -3.500   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      18.048  -4.401   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0      18.204  -5.933   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0      16.643  -3.770   0.000  0.00  0.00           O+0
HETATM   39  N   UNK     0      20.390  -1.066   0.000  0.00  0.00           N+0
HETATM   40  C   UNK     0      21.794  -1.697   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0      21.951  -3.229   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0      23.043  -0.796   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      22.887   0.736   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      21.482   1.367   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      20.233   0.466   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      21.326   2.899   0.000  0.00  0.00           C+0
HETATM   47  N   UNK     0      24.448  -1.427   0.000  0.00  0.00           N+0
HETATM   48  C   UNK     0      25.697  -0.526   0.000  0.00  0.00           C+0
HETATM   49  O   UNK     0      25.541   1.006   0.000  0.00  0.00           O+0
HETATM   50  C   UNK     0      27.102  -1.156   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      28.350  -0.255   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      28.194   1.277   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      26.789   1.908   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      26.633   3.440   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      27.882   4.341   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0      29.287   3.710   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0      29.443   2.178   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0      27.726   5.873   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0      26.321   6.504   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0      26.165   8.036   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0      27.414   8.937   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0      28.819   8.306   0.000  0.00  0.00           C+0
HETATM   63  C   UNK     0      28.975   6.774   0.000  0.00  0.00           C+0
HETATM   64  N   UNK     0      27.258  -2.688   0.000  0.00  0.00           N+0
HETATM   65  C   UNK     0      28.663  -3.319   0.000  0.00  0.00           C+0
HETATM   66  O   UNK     0      29.911  -2.418   0.000  0.00  0.00           O+0
HETATM   67  C   UNK     0      28.819  -4.851   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6   31                                                  
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9                                                       
CONECT    9    8   10   14                                                  
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13                                                       
CONECT   13   12                                                            
CONECT   14    9   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17                                                       
CONECT   17   16   18   28                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20   27                                                  
CONECT   20   19   21                                                       
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   19                                                  
CONECT   28   17   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28                                                            
CONECT   31    5   32                                                       
CONECT   32   31   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32   35   39                                                  
CONECT   35   34   36                                                       
CONECT   36   35   37   38                                                  
CONECT   37   36                                                            
CONECT   38   36                                                            
CONECT   39   34   40                                                       
CONECT   40   39   41   42                                                  
CONECT   41   40                                                            
CONECT   42   40   43   47                                                  
CONECT   43   42   44                                                       
CONECT   44   43   45   46                                                  
CONECT   45   44                                                            
CONECT   46   44                                                            
CONECT   47   42   48                                                       
CONECT   48   47   49   50                                                  
CONECT   49   48                                                            
CONECT   50   48   51   64                                                  
CONECT   51   50   52                                                       
CONECT   52   51   53   57                                                  
CONECT   53   52   54                                                       
CONECT   54   53   55                                                       
CONECT   55   54   56   58                                                  
CONECT   56   55   57                                                       
CONECT   57   56   52                                                       
CONECT   58   55   59   63                                                  
CONECT   59   58   60                                                       
CONECT   60   59   61                                                       
CONECT   61   60   62                                                       
CONECT   62   61   63                                                       
CONECT   63   62   58                                                       
CONECT   64   50   65                                                       
CONECT   65   64   66   67                                                  
CONECT   66   65                                                            
CONECT   67   65                                                            
MASTER        0    0    0    0    0    0    0    0   67    0  140    0
END

COMPND    HMDB0256173
HETATM    1  C1  UNL     1      -3.928   0.010  -3.004  1.00  0.00           C  
HETATM    2  C2  UNL     1      -3.100   1.105  -2.446  1.00  0.00           C  
HETATM    3  C3  UNL     1      -2.879   1.103  -0.969  1.00  0.00           C  
HETATM    4  C4  UNL     1      -2.011   2.312  -0.660  1.00  0.00           C  
HETATM    5  C5  UNL     1      -2.341  -0.148  -0.366  1.00  0.00           C  
HETATM    6  N1  UNL     1      -1.088  -0.597  -0.875  1.00  0.00           N  
HETATM    7  C6  UNL     1       0.148  -0.424  -0.166  1.00  0.00           C  
HETATM    8  O1  UNL     1       0.076   0.159   0.946  1.00  0.00           O  
HETATM    9  C7  UNL     1       1.449  -0.904  -0.704  1.00  0.00           C  
HETATM   10  C8  UNL     1       1.430  -2.372  -0.986  1.00  0.00           C  
HETATM   11  C9  UNL     1       2.693  -2.919  -1.525  1.00  0.00           C  
HETATM   12  O2  UNL     1       3.690  -2.201  -1.722  1.00  0.00           O  
HETATM   13  O3  UNL     1       2.690  -4.296  -1.798  1.00  0.00           O  
HETATM   14  N2  UNL     1       2.520  -0.542   0.262  1.00  0.00           N  
HETATM   15  C10 UNL     1       3.502   0.361  -0.125  1.00  0.00           C  
HETATM   16  O4  UNL     1       3.397   0.814  -1.370  1.00  0.00           O  
HETATM   17  C11 UNL     1       4.652   0.933   0.540  1.00  0.00           C  
HETATM   18  C12 UNL     1       5.101   0.660   1.875  1.00  0.00           C  
HETATM   19  C13 UNL     1       4.375   0.962   3.104  1.00  0.00           C  
HETATM   20  C14 UNL     1       5.282   0.467   4.263  1.00  0.00           C  
HETATM   21  C15 UNL     1       2.993   0.548   3.328  1.00  0.00           C  
HETATM   22  N3  UNL     1       5.798   0.817  -0.398  1.00  0.00           N  
HETATM   23  C16 UNL     1       6.098   1.783  -1.344  1.00  0.00           C  
HETATM   24  O5  UNL     1       5.290   2.797  -1.364  1.00  0.00           O  
HETATM   25  C17 UNL     1       7.164   1.832  -2.303  1.00  0.00           C  
HETATM   26  C18 UNL     1       8.011   0.686  -2.646  1.00  0.00           C  
HETATM   27  C19 UNL     1       8.830   0.040  -1.646  1.00  0.00           C  
HETATM   28  C20 UNL     1      10.008   0.726  -1.273  1.00  0.00           C  
HETATM   29  C21 UNL     1      10.875   0.155  -0.377  1.00  0.00           C  
HETATM   30  C22 UNL     1      10.615  -1.092   0.172  1.00  0.00           C  
HETATM   31  C23 UNL     1      11.539  -1.694   1.128  1.00  0.00           C  
HETATM   32  C24 UNL     1      12.255  -0.889   1.995  1.00  0.00           C  
HETATM   33  C25 UNL     1      13.161  -1.436   2.914  1.00  0.00           C  
HETATM   34  C26 UNL     1      13.354  -2.801   2.970  1.00  0.00           C  
HETATM   35  C27 UNL     1      12.639  -3.598   2.106  1.00  0.00           C  
HETATM   36  C28 UNL     1      11.758  -3.050   1.213  1.00  0.00           C  
HETATM   37  C29 UNL     1       9.461  -1.749  -0.201  1.00  0.00           C  
HETATM   38  C30 UNL     1       8.577  -1.201  -1.095  1.00  0.00           C  
HETATM   39  N4  UNL     1       6.629   2.435  -3.532  1.00  0.00           N  
HETATM   40  C31 UNL     1       7.057   3.706  -3.949  1.00  0.00           C  
HETATM   41  C32 UNL     1       6.582   4.379  -5.167  1.00  0.00           C  
HETATM   42  O6  UNL     1       7.916   4.297  -3.209  1.00  0.00           O  
HETATM   43  C33 UNL     1      -3.346  -1.213  -0.146  1.00  0.00           C  
HETATM   44  O7  UNL     1      -3.156  -2.396  -0.505  1.00  0.00           O  
HETATM   45  N5  UNL     1      -4.574  -0.923   0.498  1.00  0.00           N  
HETATM   46  C34 UNL     1      -5.633  -1.866   0.795  1.00  0.00           C  
HETATM   47  C35 UNL     1      -6.870  -1.302   0.119  1.00  0.00           C  
HETATM   48  O8  UNL     1      -6.824  -1.098  -1.123  1.00  0.00           O  
HETATM   49  N6  UNL     1      -8.042  -0.982   0.805  1.00  0.00           N  
HETATM   50  C36 UNL     1      -9.259  -0.472   0.215  1.00  0.00           C  
HETATM   51  C37 UNL     1      -8.978   0.932  -0.348  1.00  0.00           C  
HETATM   52  C38 UNL     1     -10.186   1.558  -0.917  1.00  0.00           C  
HETATM   53  C39 UNL     1     -10.669   1.416  -2.197  1.00  0.00           C  
HETATM   54  N7  UNL     1     -11.810   2.096  -2.267  1.00  0.00           N  
HETATM   55  C40 UNL     1     -12.111   2.687  -1.090  1.00  0.00           C  
HETATM   56  C41 UNL     1     -13.123   3.490  -0.652  1.00  0.00           C  
HETATM   57  C42 UNL     1     -13.141   3.982   0.646  1.00  0.00           C  
HETATM   58  C43 UNL     1     -12.101   3.630   1.480  1.00  0.00           C  
HETATM   59  C44 UNL     1     -11.072   2.822   1.064  1.00  0.00           C  
HETATM   60  C45 UNL     1     -11.099   2.354  -0.248  1.00  0.00           C  
HETATM   61  C46 UNL     1     -10.370  -0.552   1.133  1.00  0.00           C  
HETATM   62  O9  UNL     1     -10.124  -0.970   2.325  1.00  0.00           O  
HETATM   63  O10 UNL     1     -11.672  -0.231   0.862  1.00  0.00           O  
HETATM   64  C47 UNL     1      -5.813  -2.085   2.251  1.00  0.00           C  
HETATM   65  C48 UNL     1      -4.332  -2.438   2.735  1.00  0.00           C  
HETATM   66  C49 UNL     1      -6.440  -3.469   2.536  1.00  0.00           C  
HETATM   67  C50 UNL     1      -7.740  -3.752   1.927  1.00  0.00           C  
HETATM   68  H1  UNL     1      -4.357  -0.687  -2.267  1.00  0.00           H  
HETATM   69  H2  UNL     1      -3.342  -0.522  -3.797  1.00  0.00           H  
HETATM   70  H3  UNL     1      -4.824   0.398  -3.575  1.00  0.00           H  
HETATM   71  H4  UNL     1      -3.670   2.073  -2.660  1.00  0.00           H  
HETATM   72  H5  UNL     1      -2.133   1.252  -3.000  1.00  0.00           H  
HETATM   73  H6  UNL     1      -3.885   1.366  -0.512  1.00  0.00           H  
HETATM   74  H7  UNL     1      -0.942   2.110  -0.685  1.00  0.00           H  
HETATM   75  H8  UNL     1      -2.307   3.157  -1.340  1.00  0.00           H  
HETATM   76  H9  UNL     1      -2.281   2.652   0.360  1.00  0.00           H  
HETATM   77  H10 UNL     1      -2.072   0.196   0.724  1.00  0.00           H  
HETATM   78  H11 UNL     1      -1.055  -1.074  -1.806  1.00  0.00           H  
HETATM   79  H12 UNL     1       1.689  -0.368  -1.636  1.00  0.00           H  
HETATM   80  H13 UNL     1       0.644  -2.645  -1.739  1.00  0.00           H  
HETATM   81  H14 UNL     1       1.180  -2.984  -0.076  1.00  0.00           H  
HETATM   82  H15 UNL     1       2.147  -4.942  -1.231  1.00  0.00           H  
HETATM   83  H16 UNL     1       2.497  -1.009   1.187  1.00  0.00           H  
HETATM   84  H17 UNL     1       4.475   2.126   0.468  1.00  0.00           H  
HETATM   85  H18 UNL     1       5.486  -0.433   1.885  1.00  0.00           H  
HETATM   86  H19 UNL     1       6.125   1.195   1.985  1.00  0.00           H  
HETATM   87  H20 UNL     1       4.398   2.100   3.298  1.00  0.00           H  
HETATM   88  H21 UNL     1       6.333   0.559   3.907  1.00  0.00           H  
HETATM   89  H22 UNL     1       5.112   1.035   5.178  1.00  0.00           H  
HETATM   90  H23 UNL     1       5.092  -0.636   4.362  1.00  0.00           H  
HETATM   91  H24 UNL     1       2.617   0.933   4.333  1.00  0.00           H  
HETATM   92  H25 UNL     1       2.247   0.905   2.619  1.00  0.00           H  
HETATM   93  H26 UNL     1       2.953  -0.569   3.485  1.00  0.00           H  
HETATM   94  H27 UNL     1       6.329  -0.054  -0.260  1.00  0.00           H  
HETATM   95  H28 UNL     1       7.852   2.701  -1.918  1.00  0.00           H  
HETATM   96  H29 UNL     1       7.451  -0.119  -3.214  1.00  0.00           H  
HETATM   97  H30 UNL     1       8.743   1.039  -3.455  1.00  0.00           H  
HETATM   98  H31 UNL     1      10.243   1.694  -1.667  1.00  0.00           H  
HETATM   99  H32 UNL     1      11.801   0.665  -0.069  1.00  0.00           H  
HETATM  100  H33 UNL     1      12.166   0.173   2.024  1.00  0.00           H  
HETATM  101  H34 UNL     1      13.728  -0.820   3.595  1.00  0.00           H  
HETATM  102  H35 UNL     1      14.059  -3.234   3.684  1.00  0.00           H  
HETATM  103  H36 UNL     1      12.820  -4.673   2.180  1.00  0.00           H  
HETATM  104  H37 UNL     1      11.193  -3.669   0.531  1.00  0.00           H  
HETATM  105  H38 UNL     1       9.202  -2.726   0.200  1.00  0.00           H  
HETATM  106  H39 UNL     1       7.663  -1.687  -1.406  1.00  0.00           H  
HETATM  107  H40 UNL     1       5.934   1.909  -4.082  1.00  0.00           H  
HETATM  108  H41 UNL     1       5.570   4.844  -4.982  1.00  0.00           H  
HETATM  109  H42 UNL     1       6.410   3.667  -6.019  1.00  0.00           H  
HETATM  110  H43 UNL     1       7.298   5.152  -5.526  1.00  0.00           H  
HETATM  111  H44 UNL     1      -4.720   0.087   0.799  1.00  0.00           H  
HETATM  112  H45 UNL     1      -5.398  -2.816   0.321  1.00  0.00           H  
HETATM  113  H46 UNL     1      -8.060  -1.062   1.855  1.00  0.00           H  
HETATM  114  H47 UNL     1      -9.448  -1.047  -0.776  1.00  0.00           H  
HETATM  115  H48 UNL     1      -8.205   0.886  -1.132  1.00  0.00           H  
HETATM  116  H49 UNL     1      -8.592   1.613   0.466  1.00  0.00           H  
HETATM  117  H50 UNL     1     -10.231   0.852  -3.023  1.00  0.00           H  
HETATM  118  H51 UNL     1     -12.421   2.180  -3.116  1.00  0.00           H  
HETATM  119  H52 UNL     1     -13.944   3.769  -1.301  1.00  0.00           H  
HETATM  120  H53 UNL     1     -13.958   4.627   0.977  1.00  0.00           H  
HETATM  121  H54 UNL     1     -12.059   3.988   2.512  1.00  0.00           H  
HETATM  122  H55 UNL     1     -10.234   2.526   1.701  1.00  0.00           H  
HETATM  123  H56 UNL     1     -12.228  -0.578   0.101  1.00  0.00           H  
HETATM  124  H57 UNL     1      -6.222  -1.277   2.811  1.00  0.00           H  
HETATM  125  H58 UNL     1      -3.904  -3.159   2.013  1.00  0.00           H  
HETATM  126  H59 UNL     1      -4.411  -2.940   3.713  1.00  0.00           H  
HETATM  127  H60 UNL     1      -3.771  -1.505   2.866  1.00  0.00           H  
HETATM  128  H61 UNL     1      -5.710  -4.265   2.225  1.00  0.00           H  
HETATM  129  H62 UNL     1      -6.541  -3.541   3.656  1.00  0.00           H  
HETATM  130  H63 UNL     1      -8.618  -3.238   2.353  1.00  0.00           H  
HETATM  131  H64 UNL     1      -7.729  -3.667   0.810  1.00  0.00           H  
HETATM  132  H65 UNL     1      -7.964  -4.875   2.067  1.00  0.00           H  
CONECT    1    2   68   69   70
CONECT    2    3   71   72
CONECT    3    4    5   73
CONECT    4   74   75   76
CONECT    5    6   43   77
CONECT    6    7   78
CONECT    7    8    8    9
CONECT    9   10   14   79
CONECT   10   11   80   81
CONECT   11   12   12   13
CONECT   13   82
CONECT   14   15   83
CONECT   15   16   16   17
CONECT   17   18   22   84
CONECT   18   19   85   86
CONECT   19   20   21   87
CONECT   20   88   89   90
CONECT   21   91   92   93
CONECT   22   23   94
CONECT   23   24   24   25
CONECT   25   26   39   95
CONECT   26   27   96   97
CONECT   27   28   28   38
CONECT   28   29   98
CONECT   29   30   30   99
CONECT   30   31   37
CONECT   31   32   32   36
CONECT   32   33  100
CONECT   33   34   34  101
CONECT   34   35  102
CONECT   35   36   36  103
CONECT   36  104
CONECT   37   38   38  105
CONECT   38  106
CONECT   39   40  107
CONECT   40   41   42   42
CONECT   41  108  109  110
CONECT   43   44   44   45
CONECT   45   46  111
CONECT   46   47   64  112
CONECT   47   48   48   49
CONECT   49   50  113
CONECT   50   51   61  114
CONECT   51   52  115  116
CONECT   52   53   53   60
CONECT   53   54  117
CONECT   54   55  118
CONECT   55   56   56   60
CONECT   56   57  119
CONECT   57   58   58  120
CONECT   58   59  121
CONECT   59   60   60  122
CONECT   61   62   62   63
CONECT   63  123
CONECT   64   65   66  124
CONECT   65  125  126  127
CONECT   66   67  128  129
CONECT   67  130  131  132
END

HMDB0256173
     RDKit          3D
Acetyldiphenylalanyl-leucyl-aspartyl-isoleucyl-isoleucyl-tryptophan
132135  0  0  0  0  0  0  0  0999 V2000
   -3.9276    0.0097   -3.0035 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0996    1.1048   -2.4460 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8795    1.1026   -0.9694 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0114    2.3116   -0.6597 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3406   -0.1485   -0.3661 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0878   -0.5969   -0.8754 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1478   -0.4241   -0.1656 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0759    0.1592    0.9462 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4491   -0.9038   -0.7037 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4298   -2.3723   -0.9858 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6925   -2.9189   -1.5252 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6900   -2.2011   -1.7223 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6897   -4.2956   -1.7979 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5198   -0.5418    0.2618 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5016    0.3612   -0.1251 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3973    0.8137   -1.3695 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6522    0.9332    0.5397 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1015    0.6599    1.8755 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3750    0.9622    3.1037 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2820    0.4670    4.2630 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9928    0.5478    3.3276 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7984    0.8165   -0.3979 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0977    1.7827   -1.3441 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2902    2.7975   -1.3638 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1636    1.8324   -2.3028 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0107    0.6856   -2.6461 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8302    0.0398   -1.6464 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0075    0.7257   -1.2731 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8749    0.1547   -0.3771 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6150   -1.0917    0.1718 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5385   -1.6938    1.1285 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2547   -0.8892    1.9947 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1611   -1.4359    2.9144 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3545   -2.8009    2.9703 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6392   -3.5978    2.1057 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7581   -3.0500    1.2129 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4614   -1.7493   -0.2010 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5768   -1.2012   -1.0947 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6293    2.4353   -3.5318 N   0  0  0  0  0  0  0  0  0  0  0  0
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    7.9159    4.2969   -3.2095 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3464   -1.2130   -0.1458 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.8696   -1.3019    0.1190 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8242   -1.0978   -1.1233 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0425   -0.9823    0.8047 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2587   -0.4722    0.2149 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9781    0.9321   -0.3482 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1865    1.5584   -0.9167 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6688    1.4157   -2.1973 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8103    2.0956   -2.2675 N   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1113    2.6867   -1.0904 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.1231    3.4903   -0.6525 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.1412    3.9818    0.6465 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1015    3.6303    1.4796 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0716    2.8223    1.0644 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0992    2.3539   -0.2483 C   0  0  0  0  0  0  0  0  0  0  0  0
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  -10.1235   -0.9697    2.3246 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6722   -0.2305    0.8625 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8129   -2.0854    2.2508 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3324   -2.4377    2.7353 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4404   -3.4691    2.5357 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7405   -3.7516    1.9273 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3570   -0.6870   -2.2666 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.6697    2.0725   -2.6604 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.4508   -0.1191   -3.2138 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7429    1.0391   -3.4547 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2427    1.6938   -1.6674 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8009    0.6653   -0.0688 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.5697    4.8442   -4.9817 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4104    3.6675   -6.0187 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
3-({2-[(3-{[1,1'-biphenyl]-4-yl}-1-hydroxy-2-[(1-hydroxyethylidene)amino]propylidene)amino]-1-hydroxy-4-methylpentylidene}amino)-3-({1-[(1-{[1-carboxy-2-(1H-indol-3-yl)ethyl]-C-hydroxycarbonimidoyl}-2-methylbutyl)-C-hydroxycarbonimidoyl]-2-methylbutyl}-C-hydroxycarbonimidoyl)propanoate	Generator

Chemical Formula

C₅₀H₆₅N₇O₁₀

Average Molecular Weight

924.109

Monoisotopic Molecular Weight

923.479291321

IUPAC Name

3-[2-(3-{[1,1'-biphenyl]-4-yl}-2-acetamidopropanamido)-4-methylpentanamido]-3-({1-[(1-{[1-carboxy-2-(1H-indol-3-yl)ethyl]carbamoyl}-2-methylbutyl)carbamoyl]-2-methylbutyl}carbamoyl)propanoic acid

Traditional Name

3-[2-(3-{[1,1'-biphenyl]-4-yl}-2-acetamidopropanamido)-4-methylpentanamido]-3-({1-[(1-{[1-carboxy-2-(1H-indol-3-yl)ethyl]carbamoyl}-2-methylbutyl)carbamoyl]-2-methylbutyl}carbamoyl)propanoic acid

CAS Registry Number

Not Available

SMILES

CCC(C)C(NC(=O)C(NC(=O)C(CC(O)=O)NC(=O)C(CC(C)C)NC(=O)C(CC1=CC=C(C=C1)C1=CC=CC=C1)NC(C)=O)C(C)CC)C(=O)NC(CC1=CNC2=CC=CC=C12)C(O)=O

InChI Identifier

InChI=1S/C50H65N7O10/c1-8-29(5)43(48(64)55-41(50(66)67)25-35-27-51-37-18-14-13-17-36(35)37)57-49(65)44(30(6)9-2)56-47(63)40(26-42(59)60)54-45(61)38(23-28(3)4)53-46(62)39(52-31(7)58)24-32-19-21-34(22-20-32)33-15-11-10-12-16-33/h10-22,27-30,38-41,43-44,51H,8-9,23-26H2,1-7H3,(H,52,58)(H,53,62)(H,54,61)(H,55,64)(H,56,63)(H,57,65)(H,59,60)(H,66,67)

InChI Key

IFDNLSRYZKUGIR-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as hybrid peptides. Hybrid peptides are compounds containing at least two different types of amino acids (alpha, beta, gamma, delta) linked to each other through a peptide bond.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Peptidomimetics

Sub Class

Hybrid peptides

Direct Parent

Hybrid peptides

Alternative Parents

Substituents

Hybrid peptide
N-acyl-alpha amino acid or derivatives
N-acyl-alpha-amino acid
Biphenyl
3-alkylindole
Amphetamine or derivatives
Alpha-amino acid or derivatives
Indole or derivatives
Indole
Benzenoid
Substituted pyrrole
Dicarboxylic acid or derivatives
Monocyclic benzene moiety
Heteroaromatic compound
Pyrrole
Azacycle
Organoheterocyclic compound
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Carboxylic acid
Carboxylic acid derivative
Carboximidic acid derivative
Carboximidic acid
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Carbonyl group
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

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

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	3.47	ALOGPS
logP	4.89	ChemAxon
logS	-5.6	ALOGPS
pKa (Strongest Acidic)	3.78	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	9	ChemAxon
Polar Surface Area	264.99 Å²	ChemAxon
Rotatable Bond Count	25	ChemAxon
Refractivity	248.79 m³·mol⁻¹	ChemAxon
Polarizability	96.95 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]-	333.361	30932474
DeepCCS	[M+Na]+	307.381	30932474
AllCCS	[M+H]+	311.1	32859911
AllCCS	[M+H-H2O]+	311.4	32859911
AllCCS	[M+NH4]+	310.7	32859911
AllCCS	[M+Na]+	310.6	32859911
AllCCS	[M-H]-	245.3	32859911
AllCCS	[M+Na-2H]-	250.8	32859911
AllCCS	[M+HCOO]-	256.8	32859911

Predicted Kovats Retention Indices

Not Available

Spectra

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

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

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

13937276

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

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 Acetyldiphenylalanyl-leucyl-aspartyl-isoleucyl-isoleucyl-tryptophan (HMDB0256173)

MOL for HMDB0256173 (Acetyldiphenylalanyl-leucyl-aspartyl-isoleucyl-isoleucyl-tryptophan)

3D MOL for HMDB0256173 (Acetyldiphenylalanyl-leucyl-aspartyl-isoleucyl-isoleucyl-tryptophan)

3D SDF for HMDB0256173 (Acetyldiphenylalanyl-leucyl-aspartyl-isoleucyl-isoleucyl-tryptophan)

3D-SDF for HMDB0256173 (Acetyldiphenylalanyl-leucyl-aspartyl-isoleucyl-isoleucyl-tryptophan)

PDB for HMDB0256173 (Acetyldiphenylalanyl-leucyl-aspartyl-isoleucyl-isoleucyl-tryptophan)

3D PDB for HMDB0256173 (Acetyldiphenylalanyl-leucyl-aspartyl-isoleucyl-isoleucyl-tryptophan)

SMILES for HMDB0256173 (Acetyldiphenylalanyl-leucyl-aspartyl-isoleucyl-isoleucyl-tryptophan)

INCHI for HMDB0256173 (Acetyldiphenylalanyl-leucyl-aspartyl-isoleucyl-isoleucyl-tryptophan)

Structure for HMDB0256173 (Acetyldiphenylalanyl-leucyl-aspartyl-isoleucyl-isoleucyl-tryptophan)

3D Structure for HMDB0256173 (Acetyldiphenylalanyl-leucyl-aspartyl-isoleucyl-isoleucyl-tryptophan)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices