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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 00:11:32 UTC

Update Date

2021-09-26 22:56:42 UTC

HMDB ID

HMDB0247179

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Butyloxycarbonyl-phenylalanyl-leucyl-phenylalanyl-leucyl-phenylalanine

Description

2-[(2-{[2-({2-[(2-{[(tert-butoxy)(hydroxy)methylidene]amino}-1-hydroxy-3-phenylpropylidene)amino]-1-hydroxy-4-methylpentylidene}amino)-1-hydroxy-3-phenylpropylidene]amino}-1-hydroxy-4-methylpentylidene)amino]-3-phenylpropanoic acid belongs to the class of organic compounds known as oligopeptides. These are organic compounds containing a sequence of between three and ten alpha-amino acids joined by peptide bonds. Based on a literature review very few articles have been published on 2-[(2-{[2-({2-[(2-{[(tert-butoxy)(hydroxy)methylidene]amino}-1-hydroxy-3-phenylpropylidene)amino]-1-hydroxy-4-methylpentylidene}amino)-1-hydroxy-3-phenylpropylidene]amino}-1-hydroxy-4-methylpentylidene)amino]-3-phenylpropanoic acid. This compound has been identified in human blood as reported by (PMID: 31557052 ). Butyloxycarbonyl-phenylalanyl-leucyl-phenylalanyl-leucyl-phenylalanine is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Butyloxycarbonyl-phenylalanyl-leucyl-phenylalanyl-leucyl-phenylalanine 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


  Mrv1652309112102112D          

 57 59  0  0  0  0            999 V2000
    7.8592   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -8.6625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -7.4250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -9.0750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -9.0750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -7.8375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -6.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881  -10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -7.4250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460   -8.6625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749   -7.8375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894   -6.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.0039   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7184   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4328   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1473   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8618   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8618   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1473   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4328   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0039   -8.6625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749   -8.6625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894   -9.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.0039  -10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5914  -11.0270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4164   -9.5980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7184  -10.7250    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
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 11 16  1  0  0  0  0
  9 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
  5 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 25 30  1  0  0  0  0
 23 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  1  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
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  2  0  0  0  0
 45 46  1  0  0  0  0
 46 47  2  0  0  0  0
 47 48  1  0  0  0  0
 48 49  2  0  0  0  0
 44 49  1  0  0  0  0
 42 50  1  0  0  0  0
 50 51  1  0  0  0  0
 51 52  2  0  0  0  0
 51 53  1  0  0  0  0
 53 54  1  0  0  0  0
 54 55  1  0  0  0  0
 54 56  1  0  0  0  0
 54 57  1  0  0  0  0
M  END

HMDB0249333
     RDKit          3D
Boc-phe-leu-phe-leu-phe
116118  0  0  0  0  0  0  0  0999 V2000
    5.9362   -3.0708   -3.4318 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2921   -2.0389   -2.2996 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2411   -1.0898   -3.0121 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0097   -1.4952   -1.8999 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9225   -0.4764   -0.7666 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5378   -0.1852   -0.6990 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3994   -0.4185    0.0354 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2336   -1.1150    0.9841 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1917    0.4325   -0.5319 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7990   -0.0978   -1.8329 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5696   -0.4479   -2.9909 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0337    0.3407   -3.9661 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6725   -0.1365   -5.1240 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8194   -1.5053   -5.2283 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3432   -2.3472   -4.2153 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7300   -1.8732   -3.1199 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0833    0.1895    0.3206 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8557    0.0430    1.3038 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7322    0.3822    2.4927 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1728   -0.5873    0.8635 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9180   -1.9699    0.3357 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1309   -2.6476   -0.2602 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7107   -1.7472   -1.3574 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5469   -3.8312   -1.0731 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2786   -0.4970    1.7251 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2558    0.4717    1.5044 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0196    1.2832    0.5245 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5698    0.7581    2.1770 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0968   -0.5722    2.5742 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3264   -0.7184    3.3405 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2578   -0.5592    4.7598 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3408   -0.7685    5.5383 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5780   -1.1262    5.0301 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6789   -1.2826    3.6747 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5525   -1.0779    2.8916 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2735    1.5107    1.1866 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3886    1.7550    0.5160 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5114    1.0945    0.7846 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5583    2.6346   -0.5116 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6581    2.8949   -1.3054 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2184    3.8630   -2.4364 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8796    3.4812   -0.6618 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0326    1.5794   -1.9964 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5635   -1.0380    0.4590 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2827   -2.1154    0.9233 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5667   -0.1450    1.0708 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4337    0.6265    1.5995 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4519    0.3294    2.7432 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3278    1.5800    2.6736 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2492    1.4686    1.5631 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1046    2.4821    1.2494 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0921    3.6526    2.0046 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2135    3.7332    3.0454 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3233    2.6781    3.3836 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4863    1.6274    2.4566 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5316    2.0798    1.7839 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7218    1.8818    3.6971 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3442   -3.9094   -2.9855 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8307   -3.4083   -3.9504 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2684   -2.5372   -4.1181 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8070   -2.6654   -1.5608 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1000   -0.0384   -2.7840 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1496   -1.1779   -4.1491 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2942   -1.4444   -2.8072 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5669   -0.9536   -2.7756 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2800   -2.3194   -1.6971 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4983    0.4301   -1.0242 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2732    0.5045   -1.5632 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5322    1.4575   -0.4814 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1151    0.8541   -2.2117 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0782   -0.8139   -1.7644 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9550    1.4514   -3.9237 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0427    0.5496   -5.8994 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2970   -1.8929   -6.0962 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4567   -3.4366   -4.3353 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3574   -2.5382   -2.3355 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7417   -0.0481   -0.6266 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4230    0.1003   -0.0404 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6573   -2.6607    1.2250 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0446   -2.0301   -0.2763 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8622   -3.0185    0.3981 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4545   -1.0816   -0.9191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8782   -1.2358   -1.8558 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2151   -2.4064   -2.0717 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9667   -3.8256   -2.1040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4563   -3.7352   -1.1944 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7498   -4.7999   -0.6045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3854   -1.1554    2.5412 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4862    1.3794    3.0843 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2207   -1.1717    1.6161 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2895   -1.1110    3.1997 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2817   -0.2860    5.1482 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2938   -0.6654    6.6234 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4412   -1.2911    5.6601 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6269   -1.5628    3.2353 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6701   -1.2448    1.8102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4763    2.3662    0.8802 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3389    4.4558   -2.1296 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0994    4.4581   -2.7362 H   0  0  0  0  0  0  0  0  0  0  0  0
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 57116  1  0
M  END


  Mrv1652309112102112D          

 57 59  0  0  0  0            999 V2000
    7.8592   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.4302   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.2881   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -7.4250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460   -8.6625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   12.8605   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
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  5 20  1  0  0  0  0
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 29 30  2  0  0  0  0
 25 30  1  0  0  0  0
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 31 32  1  0  0  0  0
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 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 36 38  1  0  0  0  0
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 39 40  1  0  0  0  0
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 44 45  2  0  0  0  0
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 53 54  1  0  0  0  0
 54 55  1  0  0  0  0
 54 56  1  0  0  0  0
 54 57  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0247179

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(C)CC(NC(=O)C(CC1=CC=CC=C1)NC(=O)C(CC(C)C)NC(=O)C(CC1=CC=CC=C1)NC(=O)OC(C)(C)C)C(=O)NC(CC1=CC=CC=C1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C44H59N5O8/c1-28(2)23-33(46-41(53)36(26-31-19-13-9-14-20-31)49-43(56)57-44(5,6)7)38(50)47-35(25-30-17-11-8-12-18-30)40(52)45-34(24-29(3)4)39(51)48-37(42(54)55)27-32-21-15-10-16-22-32/h8-22,28-29,33-37H,23-27H2,1-7H3,(H,45,52)(H,46,53)(H,47,50)(H,48,51)(H,49,56)(H,54,55)

> <INCHI_KEY>
NGNZQSPFQJCBJQ-UHFFFAOYSA-N

> <FORMULA>
C44H59N5O8

> <MOLECULAR_WEIGHT>
785.983

> <EXACT_MASS>
785.43636388

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
116

> <JCHEM_AVERAGE_POLARIZABILITY>
84.74634939182233

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-(2-{2-[2-(2-{[(tert-butoxy)carbonyl]amino}-3-phenylpropanamido)-4-methylpentanamido]-3-phenylpropanamido}-4-methylpentanamido)-3-phenylpropanoic acid

> <ALOGPS_LOGP>
3.98

> <JCHEM_LOGP>
6.244509498333335

> <ALOGPS_LOGS>
-5.64

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
11.94252707366097

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.014877705835085

> <JCHEM_POLAR_SURFACE_AREA>
192.02999999999997

> <JCHEM_REFRACTIVITY>
215.76410000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
22

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.78e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-{2-[2-(2-{2-[(tert-butoxycarbonyl)amino]-3-phenylpropanamido}-4-methylpentanamido)-3-phenylpropanamido]-4-methylpentanamido}-3-phenylpropanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0249333
     RDKit          3D
Boc-phe-leu-phe-leu-phe
116118  0  0  0  0  0  0  0  0999 V2000
    5.9362   -3.0708   -3.4318 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2921   -2.0389   -2.2996 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2411   -1.0898   -3.0121 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.2827   -2.1154    0.9233 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5667   -0.1450    1.0708 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4337    0.6265    1.5995 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4519    0.3294    2.7432 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3278    1.5800    2.6736 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2492    1.4686    1.5631 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1046    2.4821    1.2494 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0921    3.6526    2.0046 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2135    3.7332    3.0454 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3233    2.6781    3.3836 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4863    1.6274    2.4566 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5316    2.0798    1.7839 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7218    1.8818    3.6971 O   0  0  0  0  0  0  0  0  0  0  0  0
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    6.8307   -3.4083   -3.9504 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2684   -2.5372   -4.1181 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8070   -2.6654   -1.5608 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1000   -0.0384   -2.7840 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1496   -1.1779   -4.1491 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2942   -1.4444   -2.8072 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5669   -0.9536   -2.7756 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2800   -2.3194   -1.6971 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4983    0.4301   -1.0242 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2732    0.5045   -1.5632 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5322    1.4575   -0.4814 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1151    0.8541   -2.2117 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0782   -0.8139   -1.7644 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9550    1.4514   -3.9237 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0427    0.5496   -5.8994 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2970   -1.8929   -6.0962 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4567   -3.4366   -4.3353 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3574   -2.5382   -2.3355 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7417   -0.0481   -0.6266 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4230    0.1003   -0.0404 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6573   -2.6607    1.2250 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0446   -2.0301   -0.2763 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8622   -3.0185    0.3981 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4545   -1.0816   -0.9191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8782   -1.2358   -1.8558 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2151   -2.4064   -2.0717 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9667   -3.8256   -2.1040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4563   -3.7352   -1.1944 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7498   -4.7999   -0.6045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3854   -1.1554    2.5412 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4862    1.3794    3.0843 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2207   -1.1717    1.6161 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2895   -1.1110    3.1997 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2817   -0.2860    5.1482 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2938   -0.6654    6.6234 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4412   -1.2911    5.6601 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6269   -1.5628    3.2353 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6701   -1.2448    1.8102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4763    2.3662    0.8802 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3389    4.4558   -2.1296 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0994    4.4581   -2.7362 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8701    3.2021   -3.2580 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6186    2.7556   -0.3344 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5737    4.1993    0.1421 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4009    4.1227   -1.4268 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1448    1.1886   -2.5422 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8842    1.7867   -2.6661 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3712    0.8450   -1.2646 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1305   -1.2516    1.6790 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9516    1.3785    0.9251 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0712   -0.5382    2.5102 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9948    0.3681    3.7304 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2569    0.5533    1.0107 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8068    2.4394    0.4201 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7449    4.4629    1.7565 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2156    4.6546    3.6214 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7486    2.8913    4.2559 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2907    1.5280    4.5446 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  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      14.670 -10.010   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      14.670 -11.550   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      13.337 -12.320   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      16.004 -12.320   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      16.004 -13.860   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      14.670 -14.630   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      14.670 -16.170   0.000  0.00  0.00           O+0
HETATM    8  N   UNK     0      13.337 -13.860   0.000  0.00  0.00           N+0
HETATM    9  C   UNK     0      12.003 -14.630   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      10.669 -13.860   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       9.336 -14.630   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       9.336 -16.170   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       8.002 -16.940   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       6.668 -16.170   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       6.668 -14.630   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       8.002 -13.860   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      12.003 -16.170   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      13.337 -16.940   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0      10.669 -16.940   0.000  0.00  0.00           O+0
HETATM   20  N   UNK     0      17.338 -14.630   0.000  0.00  0.00           N+0
HETATM   21  C   UNK     0      18.672 -13.860   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      18.672 -12.320   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      20.005 -14.630   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      20.005 -16.170   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      18.672 -16.940   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      18.672 -18.480   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      17.338 -19.250   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      16.004 -18.480   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      16.004 -16.940   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      17.338 -16.170   0.000  0.00  0.00           C+0
HETATM   31  N   UNK     0      21.339 -13.860   0.000  0.00  0.00           N+0
HETATM   32  C   UNK     0      22.673 -14.630   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      22.673 -16.170   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0      24.006 -13.860   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      24.006 -12.320   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      22.673 -11.550   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      21.339 -12.320   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      22.673 -10.010   0.000  0.00  0.00           C+0
HETATM   39  N   UNK     0      25.340 -14.630   0.000  0.00  0.00           N+0
HETATM   40  C   UNK     0      26.674 -13.860   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0      26.674 -12.320   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0      28.007 -14.630   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      29.341 -13.860   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      30.675 -14.630   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      32.008 -13.860   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      33.342 -14.630   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      33.342 -16.170   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      32.008 -16.940   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      30.675 -16.170   0.000  0.00  0.00           C+0
HETATM   50  N   UNK     0      28.007 -16.170   0.000  0.00  0.00           N+0
HETATM   51  C   UNK     0      26.674 -16.940   0.000  0.00  0.00           C+0
HETATM   52  O   UNK     0      25.340 -16.170   0.000  0.00  0.00           O+0
HETATM   53  O   UNK     0      26.674 -18.480   0.000  0.00  0.00           O+0
HETATM   54  C   UNK     0      28.007 -19.250   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      27.237 -20.584   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0      28.777 -17.916   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0      29.341 -20.020   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6   20                                                  
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9                                                       
CONECT    9    8   10   17                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12   16                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   11                                                       
CONECT   17    9   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17                                                            
CONECT   20    5   21                                                       
CONECT   21   20   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   24   31                                                  
CONECT   24   23   25                                                       
CONECT   25   24   26   30                                                  
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   25                                                       
CONECT   31   23   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   50                                                  
CONECT   43   42   44                                                       
CONECT   44   43   45   49                                                  
CONECT   45   44   46                                                       
CONECT   46   45   47                                                       
CONECT   47   46   48                                                       
CONECT   48   47   49                                                       
CONECT   49   48   44                                                       
CONECT   50   42   51                                                       
CONECT   51   50   52   53                                                  
CONECT   52   51                                                            
CONECT   53   51   54                                                       
CONECT   54   53   55   56   57                                             
CONECT   55   54                                                            
CONECT   56   54                                                            
CONECT   57   54                                                            
MASTER        0    0    0    0    0    0    0    0   57    0  118    0
END

COMPND    HMDB0249333
HETATM    1  C1  UNL     1       5.936  -3.071  -3.432  1.00  0.00           C  
HETATM    2  C2  UNL     1       6.292  -2.039  -2.300  1.00  0.00           C  
HETATM    3  C3  UNL     1       7.241  -1.090  -3.012  1.00  0.00           C  
HETATM    4  C4  UNL     1       5.010  -1.495  -1.900  1.00  0.00           C  
HETATM    5  C5  UNL     1       4.923  -0.476  -0.767  1.00  0.00           C  
HETATM    6  N1  UNL     1       3.538  -0.185  -0.699  1.00  0.00           N  
HETATM    7  C6  UNL     1       2.399  -0.419   0.035  1.00  0.00           C  
HETATM    8  O1  UNL     1       2.234  -1.115   0.984  1.00  0.00           O  
HETATM    9  C7  UNL     1       1.192   0.433  -0.532  1.00  0.00           C  
HETATM   10  C8  UNL     1       0.799  -0.098  -1.833  1.00  0.00           C  
HETATM   11  C9  UNL     1       1.570  -0.448  -2.991  1.00  0.00           C  
HETATM   12  C10 UNL     1       2.034   0.341  -3.966  1.00  0.00           C  
HETATM   13  C11 UNL     1       2.673  -0.136  -5.124  1.00  0.00           C  
HETATM   14  C12 UNL     1       2.819  -1.505  -5.228  1.00  0.00           C  
HETATM   15  C13 UNL     1       2.343  -2.347  -4.215  1.00  0.00           C  
HETATM   16  C14 UNL     1       1.730  -1.873  -3.120  1.00  0.00           C  
HETATM   17  N2  UNL     1       0.083   0.190   0.321  1.00  0.00           N  
HETATM   18  C15 UNL     1      -0.856   0.043   1.304  1.00  0.00           C  
HETATM   19  O2  UNL     1      -0.732   0.382   2.493  1.00  0.00           O  
HETATM   20  C16 UNL     1      -2.173  -0.587   0.864  1.00  0.00           C  
HETATM   21  C17 UNL     1      -1.918  -1.970   0.336  1.00  0.00           C  
HETATM   22  C18 UNL     1      -3.131  -2.648  -0.260  1.00  0.00           C  
HETATM   23  C19 UNL     1      -3.711  -1.747  -1.357  1.00  0.00           C  
HETATM   24  C20 UNL     1      -2.547  -3.831  -1.073  1.00  0.00           C  
HETATM   25  N3  UNL     1      -3.279  -0.497   1.725  1.00  0.00           N  
HETATM   26  C21 UNL     1      -4.256   0.472   1.504  1.00  0.00           C  
HETATM   27  O3  UNL     1      -4.020   1.283   0.524  1.00  0.00           O  
HETATM   28  C22 UNL     1      -5.570   0.758   2.177  1.00  0.00           C  
HETATM   29  C23 UNL     1      -6.097  -0.572   2.574  1.00  0.00           C  
HETATM   30  C24 UNL     1      -7.326  -0.718   3.340  1.00  0.00           C  
HETATM   31  C25 UNL     1      -7.258  -0.559   4.760  1.00  0.00           C  
HETATM   32  C26 UNL     1      -8.341  -0.768   5.538  1.00  0.00           C  
HETATM   33  C27 UNL     1      -9.578  -1.126   5.030  1.00  0.00           C  
HETATM   34  C28 UNL     1      -9.679  -1.283   3.675  1.00  0.00           C  
HETATM   35  C29 UNL     1      -8.553  -1.078   2.892  1.00  0.00           C  
HETATM   36  N4  UNL     1      -6.274   1.511   1.187  1.00  0.00           N  
HETATM   37  C30 UNL     1      -7.389   1.755   0.516  1.00  0.00           C  
HETATM   38  O4  UNL     1      -8.511   1.095   0.785  1.00  0.00           O  
HETATM   39  O5  UNL     1      -7.558   2.635  -0.512  1.00  0.00           O  
HETATM   40  C31 UNL     1      -8.658   2.895  -1.305  1.00  0.00           C  
HETATM   41  C32 UNL     1      -8.218   3.863  -2.436  1.00  0.00           C  
HETATM   42  C33 UNL     1      -9.880   3.481  -0.662  1.00  0.00           C  
HETATM   43  C34 UNL     1      -9.033   1.579  -1.996  1.00  0.00           C  
HETATM   44  C35 UNL     1       5.563  -1.038   0.459  1.00  0.00           C  
HETATM   45  O6  UNL     1       5.283  -2.115   0.923  1.00  0.00           O  
HETATM   46  N5  UNL     1       6.567  -0.145   1.071  1.00  0.00           N  
HETATM   47  C36 UNL     1       7.434   0.627   1.600  1.00  0.00           C  
HETATM   48  C37 UNL     1       8.452   0.329   2.743  1.00  0.00           C  
HETATM   49  C38 UNL     1       9.328   1.580   2.674  1.00  0.00           C  
HETATM   50  C39 UNL     1      10.249   1.469   1.563  1.00  0.00           C  
HETATM   51  C40 UNL     1      11.105   2.482   1.249  1.00  0.00           C  
HETATM   52  C41 UNL     1      11.092   3.653   2.005  1.00  0.00           C  
HETATM   53  C42 UNL     1      10.214   3.733   3.045  1.00  0.00           C  
HETATM   54  C43 UNL     1       9.323   2.678   3.384  1.00  0.00           C  
HETATM   55  C44 UNL     1       6.486   1.627   2.457  1.00  0.00           C  
HETATM   56  O7  UNL     1       5.532   2.080   1.784  1.00  0.00           O  
HETATM   57  O8  UNL     1       6.722   1.882   3.697  1.00  0.00           O  
HETATM   58  H1  UNL     1       5.344  -3.909  -2.985  1.00  0.00           H  
HETATM   59  H2  UNL     1       6.831  -3.408  -3.950  1.00  0.00           H  
HETATM   60  H3  UNL     1       5.268  -2.537  -4.118  1.00  0.00           H  
HETATM   61  H4  UNL     1       6.807  -2.665  -1.561  1.00  0.00           H  
HETATM   62  H5  UNL     1       7.100  -0.038  -2.784  1.00  0.00           H  
HETATM   63  H6  UNL     1       7.150  -1.178  -4.149  1.00  0.00           H  
HETATM   64  H7  UNL     1       8.294  -1.444  -2.807  1.00  0.00           H  
HETATM   65  H8  UNL     1       4.567  -0.954  -2.776  1.00  0.00           H  
HETATM   66  H9  UNL     1       4.280  -2.319  -1.697  1.00  0.00           H  
HETATM   67  H10 UNL     1       5.498   0.430  -1.024  1.00  0.00           H  
HETATM   68  H11 UNL     1       3.273   0.504  -1.563  1.00  0.00           H  
HETATM   69  H12 UNL     1       1.532   1.458  -0.481  1.00  0.00           H  
HETATM   70  H13 UNL     1       0.115   0.854  -2.212  1.00  0.00           H  
HETATM   71  H14 UNL     1      -0.078  -0.814  -1.764  1.00  0.00           H  
HETATM   72  H15 UNL     1       1.955   1.451  -3.924  1.00  0.00           H  
HETATM   73  H16 UNL     1       3.043   0.550  -5.899  1.00  0.00           H  
HETATM   74  H17 UNL     1       3.297  -1.893  -6.096  1.00  0.00           H  
HETATM   75  H18 UNL     1       2.457  -3.437  -4.335  1.00  0.00           H  
HETATM   76  H19 UNL     1       1.357  -2.538  -2.335  1.00  0.00           H  
HETATM   77  H20 UNL     1      -0.742  -0.048  -0.627  1.00  0.00           H  
HETATM   78  H21 UNL     1      -2.423   0.100  -0.040  1.00  0.00           H  
HETATM   79  H22 UNL     1      -1.657  -2.661   1.225  1.00  0.00           H  
HETATM   80  H23 UNL     1      -1.045  -2.030  -0.276  1.00  0.00           H  
HETATM   81  H24 UNL     1      -3.862  -3.019   0.398  1.00  0.00           H  
HETATM   82  H25 UNL     1      -4.454  -1.082  -0.919  1.00  0.00           H  
HETATM   83  H26 UNL     1      -2.878  -1.236  -1.856  1.00  0.00           H  
HETATM   84  H27 UNL     1      -4.215  -2.406  -2.072  1.00  0.00           H  
HETATM   85  H28 UNL     1      -2.967  -3.826  -2.104  1.00  0.00           H  
HETATM   86  H29 UNL     1      -1.456  -3.735  -1.194  1.00  0.00           H  
HETATM   87  H30 UNL     1      -2.750  -4.800  -0.604  1.00  0.00           H  
HETATM   88  H31 UNL     1      -3.385  -1.155   2.541  1.00  0.00           H  
HETATM   89  H32 UNL     1      -5.486   1.379   3.084  1.00  0.00           H  
HETATM   90  H33 UNL     1      -6.221  -1.172   1.616  1.00  0.00           H  
HETATM   91  H34 UNL     1      -5.289  -1.111   3.200  1.00  0.00           H  
HETATM   92  H35 UNL     1      -6.282  -0.286   5.148  1.00  0.00           H  
HETATM   93  H36 UNL     1      -8.294  -0.665   6.623  1.00  0.00           H  
HETATM   94  H37 UNL     1     -10.441  -1.291   5.660  1.00  0.00           H  
HETATM   95  H38 UNL     1     -10.627  -1.563   3.235  1.00  0.00           H  
HETATM   96  H39 UNL     1      -8.670  -1.245   1.810  1.00  0.00           H  
HETATM   97  H40 UNL     1      -5.476   2.366   0.880  1.00  0.00           H  
HETATM   98  H41 UNL     1      -7.339   4.456  -2.130  1.00  0.00           H  
HETATM   99  H42 UNL     1      -9.099   4.458  -2.736  1.00  0.00           H  
HETATM  100  H43 UNL     1      -7.870   3.202  -3.258  1.00  0.00           H  
HETATM  101  H44 UNL     1     -10.619   2.756  -0.334  1.00  0.00           H  
HETATM  102  H45 UNL     1      -9.574   4.199   0.142  1.00  0.00           H  
HETATM  103  H46 UNL     1     -10.401   4.123  -1.427  1.00  0.00           H  
HETATM  104  H47 UNL     1      -8.145   1.189  -2.542  1.00  0.00           H  
HETATM  105  H48 UNL     1      -9.884   1.787  -2.666  1.00  0.00           H  
HETATM  106  H49 UNL     1      -9.371   0.845  -1.265  1.00  0.00           H  
HETATM  107  H50 UNL     1       7.131  -1.252   1.679  1.00  0.00           H  
HETATM  108  H51 UNL     1       7.952   1.378   0.925  1.00  0.00           H  
HETATM  109  H52 UNL     1       9.071  -0.538   2.510  1.00  0.00           H  
HETATM  110  H53 UNL     1       7.995   0.368   3.730  1.00  0.00           H  
HETATM  111  H54 UNL     1      10.257   0.553   1.011  1.00  0.00           H  
HETATM  112  H55 UNL     1      11.807   2.439   0.420  1.00  0.00           H  
HETATM  113  H56 UNL     1      11.745   4.463   1.756  1.00  0.00           H  
HETATM  114  H57 UNL     1      10.216   4.655   3.621  1.00  0.00           H  
HETATM  115  H58 UNL     1       8.749   2.891   4.256  1.00  0.00           H  
HETATM  116  H59 UNL     1       6.291   1.528   4.545  1.00  0.00           H  
CONECT    1    2   58   59   60
CONECT    2    3    4   61
CONECT    3   62   63   64
CONECT    4    5   65   66
CONECT    5    6   44   67
CONECT    6    7   68
CONECT    7    8    8    9
CONECT    9   10   17   69
CONECT   10   11   70   71
CONECT   11   12   12   16
CONECT   12   13   72
CONECT   13   14   14   73
CONECT   14   15   74
CONECT   15   16   16   75
CONECT   16   76
CONECT   17   18   77
CONECT   18   19   19   20
CONECT   20   21   25   78
CONECT   21   22   79   80
CONECT   22   23   24   81
CONECT   23   82   83   84
CONECT   24   85   86   87
CONECT   25   26   88
CONECT   26   27   27   28
CONECT   28   29   36   89
CONECT   29   30   90   91
CONECT   30   31   31   35
CONECT   31   32   92
CONECT   32   33   33   93
CONECT   33   34   94
CONECT   34   35   35   95
CONECT   35   96
CONECT   36   37   97
CONECT   37   38   38   39
CONECT   39   40
CONECT   40   41   42   43
CONECT   41   98   99  100
CONECT   42  101  102  103
CONECT   43  104  105  106
CONECT   44   45   45   46
CONECT   46   47  107
CONECT   47   48   55  108
CONECT   48   49  109  110
CONECT   49   50   50   54
CONECT   50   51  111
CONECT   51   52   52  112
CONECT   52   53  113
CONECT   53   54   54  114
CONECT   54  115
CONECT   55   56   56   57
CONECT   57  116
END

HMDB0249333
     RDKit          3D
Boc-phe-leu-phe-leu-phe
116118  0  0  0  0  0  0  0  0999 V2000
    5.9362   -3.0708   -3.4318 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2921   -2.0389   -2.2996 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2411   -1.0898   -3.0121 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0097   -1.4952   -1.8999 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9225   -0.4764   -0.7666 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5378   -0.1852   -0.6990 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3994   -0.4185    0.0354 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2336   -1.1150    0.9841 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1917    0.4325   -0.5319 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7990   -0.0978   -1.8329 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5696   -0.4479   -2.9909 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0337    0.3407   -3.9661 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6725   -0.1365   -5.1240 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8194   -1.5053   -5.2283 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3432   -2.3472   -4.2153 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7300   -1.8732   -3.1199 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0833    0.1895    0.3206 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8557    0.0430    1.3038 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7322    0.3822    2.4927 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1728   -0.5873    0.8635 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9180   -1.9699    0.3357 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1309   -2.6476   -0.2602 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7107   -1.7472   -1.3574 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5469   -3.8312   -1.0731 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2786   -0.4970    1.7251 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2558    0.4717    1.5044 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0196    1.2832    0.5245 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5698    0.7581    2.1770 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0968   -0.5722    2.5742 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3264   -0.7184    3.3405 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2578   -0.5592    4.7598 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3408   -0.7685    5.5383 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5780   -1.1262    5.0301 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6789   -1.2826    3.6747 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5525   -1.0779    2.8916 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2735    1.5107    1.1866 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3886    1.7550    0.5160 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5114    1.0945    0.7846 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5583    2.6346   -0.5116 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6581    2.8949   -1.3054 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2184    3.8630   -2.4364 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8796    3.4812   -0.6618 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0326    1.5794   -1.9964 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5635   -1.0380    0.4590 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2827   -2.1154    0.9233 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5667   -0.1450    1.0708 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4337    0.6265    1.5995 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4519    0.3294    2.7432 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3278    1.5800    2.6736 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2492    1.4686    1.5631 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1046    2.4821    1.2494 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0921    3.6526    2.0046 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2135    3.7332    3.0454 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3233    2.6781    3.3836 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4863    1.6274    2.4566 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5316    2.0798    1.7839 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7218    1.8818    3.6971 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3442   -3.9094   -2.9855 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8307   -3.4083   -3.9504 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2684   -2.5372   -4.1181 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8070   -2.6654   -1.5608 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1000   -0.0384   -2.7840 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1496   -1.1779   -4.1491 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2942   -1.4444   -2.8072 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5669   -0.9536   -2.7756 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2800   -2.3194   -1.6971 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4983    0.4301   -1.0242 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2732    0.5045   -1.5632 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5322    1.4575   -0.4814 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1151    0.8541   -2.2117 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0782   -0.8139   -1.7644 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9550    1.4514   -3.9237 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0427    0.5496   -5.8994 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2970   -1.8929   -6.0962 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4567   -3.4366   -4.3353 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3574   -2.5382   -2.3355 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7417   -0.0481   -0.6266 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4230    0.1003   -0.0404 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6573   -2.6607    1.2250 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0446   -2.0301   -0.2763 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8622   -3.0185    0.3981 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4545   -1.0816   -0.9191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8782   -1.2358   -1.8558 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2151   -2.4064   -2.0717 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9667   -3.8256   -2.1040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4563   -3.7352   -1.1944 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7498   -4.7999   -0.6045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3854   -1.1554    2.5412 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4862    1.3794    3.0843 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2207   -1.1717    1.6161 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2895   -1.1110    3.1997 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2817   -0.2860    5.1482 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2938   -0.6654    6.6234 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4412   -1.2911    5.6601 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6269   -1.5628    3.2353 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6701   -1.2448    1.8102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4763    2.3662    0.8802 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3389    4.4558   -2.1296 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0994    4.4581   -2.7362 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8701    3.2021   -3.2580 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6186    2.7556   -0.3344 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5737    4.1993    0.1421 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4009    4.1227   -1.4268 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1448    1.1886   -2.5422 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8842    1.7867   -2.6661 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3712    0.8450   -1.2646 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1305   -1.2516    1.6790 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9516    1.3785    0.9251 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0712   -0.5382    2.5102 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9948    0.3681    3.7304 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2569    0.5533    1.0107 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8068    2.4394    0.4201 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7449    4.4629    1.7565 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2156    4.6546    3.6214 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7486    2.8913    4.2559 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2907    1.5280    4.5446 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
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  7  9  1  0
  9 10  1  0
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 15 16  2  0
  9 17  1  0
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  5 44  1  0
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  3 64  1  0
  4 65  1  0
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M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
2-[(2-{[2-({2-[(2-{[(tert-butoxy)(hydroxy)methylidene]amino}-1-hydroxy-3-phenylpropylidene)amino]-1-hydroxy-4-methylpentylidene}amino)-1-hydroxy-3-phenylpropylidene]amino}-1-hydroxy-4-methylpentylidene)amino]-3-phenylpropanoate	Generator

Chemical Formula

C₄₄H₅₉N₅O₈

Average Molecular Weight

785.983

Monoisotopic Molecular Weight

785.43636388

IUPAC Name

2-(2-{2-[2-(2-{[(tert-butoxy)carbonyl]amino}-3-phenylpropanamido)-4-methylpentanamido]-3-phenylpropanamido}-4-methylpentanamido)-3-phenylpropanoic acid

Traditional Name

2-{2-[2-(2-{2-[(tert-butoxycarbonyl)amino]-3-phenylpropanamido}-4-methylpentanamido)-3-phenylpropanamido]-4-methylpentanamido}-3-phenylpropanoic acid

CAS Registry Number

Not Available

SMILES

CC(C)CC(NC(=O)C(CC1=CC=CC=C1)NC(=O)C(CC(C)C)NC(=O)C(CC1=CC=CC=C1)NC(=O)OC(C)(C)C)C(=O)NC(CC1=CC=CC=C1)C(O)=O

InChI Identifier

InChI=1S/C44H59N5O8/c1-28(2)23-33(46-41(53)36(26-31-19-13-9-14-20-31)49-43(56)57-44(5,6)7)38(50)47-35(25-30-17-11-8-12-18-30)40(52)45-34(24-29(3)4)39(51)48-37(42(54)55)27-32-21-15-10-16-22-32/h8-22,28-29,33-37H,23-27H2,1-7H3,(H,45,52)(H,46,53)(H,47,50)(H,48,51)(H,49,56)(H,54,55)

InChI Key

NGNZQSPFQJCBJQ-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
Leucine or derivatives
N-acyl-alpha-amino acid
N-acyl-alpha amino acid or derivatives
Alpha-amino acid amide
3-phenylpropanoic-acid
Amphetamine or derivatives
N-substituted-alpha-amino acid
Alpha-amino acid or derivatives
Fatty acyl
Benzenoid
Monocyclic benzene moiety
Fatty amide
N-acyl-amine
Carbamic acid ester
Secondary carboxylic acid amide
Carboxamide group
Carboxylic acid
Monocarboxylic acid or derivatives
Organic nitrogen compound
Organonitrogen compound
Carbonyl group
Organooxygen compound
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

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	3.98	ALOGPS
logP	6.24	ChemAxon
logS	-5.6	ALOGPS
pKa (Strongest Acidic)	4.01	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	192.03 Å²	ChemAxon
Rotatable Bond Count	22	ChemAxon
Refractivity	215.76 m³·mol⁻¹	ChemAxon
Polarizability	84.75 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	273.813	30932474
DeepCCS	[M-H]-	271.947	30932474
DeepCCS	[M-2H]-	305.724	30932474
DeepCCS	[M+Na]+	279.677	30932474
AllCCS	[M+H]+	293.7	32859911
AllCCS	[M+H-H2O]+	293.6	32859911
AllCCS	[M+NH4]+	293.8	32859911
AllCCS	[M+Na]+	293.9	32859911
AllCCS	[M-H]-	258.4	32859911
AllCCS	[M+Na-2H]-	263.0	32859911
AllCCS	[M+HCOO]-	268.1	32859911

Predicted Kovats Retention Indices

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Butyloxycarbonyl-phenylalanyl-leucyl-phenylalanyl-leucyl-phenylalanine,1TMS,isomer #1	CC(C)CC(NC(=O)C(CC1=CC=CC=C1)NC(=O)OC(C)(C)C)C(=O)NC(CC1=CC=CC=C1)C(=O)NC(CC(C)C)C(=O)NC(CC1=CC=CC=C1)C(=O)O[Si](C)(C)C	5242.4	Semi standard non polar	33892256
Butyloxycarbonyl-phenylalanyl-leucyl-phenylalanyl-leucyl-phenylalanine,1TMS,isomer #1	CC(C)CC(NC(=O)C(CC1=CC=CC=C1)NC(=O)OC(C)(C)C)C(=O)NC(CC1=CC=CC=C1)C(=O)NC(CC(C)C)C(=O)NC(CC1=CC=CC=C1)C(=O)O[Si](C)(C)C	4732.6	Standard non polar	33892256
Butyloxycarbonyl-phenylalanyl-leucyl-phenylalanyl-leucyl-phenylalanine,1TMS,isomer #1	CC(C)CC(NC(=O)C(CC1=CC=CC=C1)NC(=O)OC(C)(C)C)C(=O)NC(CC1=CC=CC=C1)C(=O)NC(CC(C)C)C(=O)NC(CC1=CC=CC=C1)C(=O)O[Si](C)(C)C	7387.7	Standard polar	33892256
Butyloxycarbonyl-phenylalanyl-leucyl-phenylalanyl-leucyl-phenylalanine,1TMS,isomer #2	CC(C)CC(NC(=O)C(CC1=CC=CC=C1)NC(=O)OC(C)(C)C)C(=O)NC(CC1=CC=CC=C1)C(=O)N(C(CC(C)C)C(=O)NC(CC1=CC=CC=C1)C(=O)O)[Si](C)(C)C	5193.5	Semi standard non polar	33892256
Butyloxycarbonyl-phenylalanyl-leucyl-phenylalanyl-leucyl-phenylalanine,1TMS,isomer #2	CC(C)CC(NC(=O)C(CC1=CC=CC=C1)NC(=O)OC(C)(C)C)C(=O)NC(CC1=CC=CC=C1)C(=O)N(C(CC(C)C)C(=O)NC(CC1=CC=CC=C1)C(=O)O)[Si](C)(C)C	4768.7	Standard non polar	33892256
Butyloxycarbonyl-phenylalanyl-leucyl-phenylalanyl-leucyl-phenylalanine,1TMS,isomer #2	CC(C)CC(NC(=O)C(CC1=CC=CC=C1)NC(=O)OC(C)(C)C)C(=O)NC(CC1=CC=CC=C1)C(=O)N(C(CC(C)C)C(=O)NC(CC1=CC=CC=C1)C(=O)O)[Si](C)(C)C	7496.0	Standard polar	33892256
Butyloxycarbonyl-phenylalanyl-leucyl-phenylalanyl-leucyl-phenylalanine,1TMS,isomer #3	CC(C)CC(NC(=O)C(CC1=CC=CC=C1)N(C(=O)C(CC(C)C)NC(=O)C(CC1=CC=CC=C1)NC(=O)OC(C)(C)C)[Si](C)(C)C)C(=O)NC(CC1=CC=CC=C1)C(=O)O	5224.5	Semi standard non polar	33892256
Butyloxycarbonyl-phenylalanyl-leucyl-phenylalanyl-leucyl-phenylalanine,1TMS,isomer #3	CC(C)CC(NC(=O)C(CC1=CC=CC=C1)N(C(=O)C(CC(C)C)NC(=O)C(CC1=CC=CC=C1)NC(=O)OC(C)(C)C)[Si](C)(C)C)C(=O)NC(CC1=CC=CC=C1)C(=O)O	4772.1	Standard non polar	33892256
Butyloxycarbonyl-phenylalanyl-leucyl-phenylalanyl-leucyl-phenylalanine,1TMS,isomer #3	CC(C)CC(NC(=O)C(CC1=CC=CC=C1)N(C(=O)C(CC(C)C)NC(=O)C(CC1=CC=CC=C1)NC(=O)OC(C)(C)C)[Si](C)(C)C)C(=O)NC(CC1=CC=CC=C1)C(=O)O	7484.6	Standard polar	33892256
Butyloxycarbonyl-phenylalanyl-leucyl-phenylalanyl-leucyl-phenylalanine,1TMS,isomer #4	CC(C)CC(NC(=O)C(CC1=CC=CC=C1)NC(=O)C(CC(C)C)N(C(=O)C(CC1=CC=CC=C1)NC(=O)OC(C)(C)C)[Si](C)(C)C)C(=O)NC(CC1=CC=CC=C1)C(=O)O	5197.4	Semi standard non polar	33892256
Butyloxycarbonyl-phenylalanyl-leucyl-phenylalanyl-leucyl-phenylalanine,1TMS,isomer #4	CC(C)CC(NC(=O)C(CC1=CC=CC=C1)NC(=O)C(CC(C)C)N(C(=O)C(CC1=CC=CC=C1)NC(=O)OC(C)(C)C)[Si](C)(C)C)C(=O)NC(CC1=CC=CC=C1)C(=O)O	4764.9	Standard non polar	33892256
Butyloxycarbonyl-phenylalanyl-leucyl-phenylalanyl-leucyl-phenylalanine,1TMS,isomer #4	CC(C)CC(NC(=O)C(CC1=CC=CC=C1)NC(=O)C(CC(C)C)N(C(=O)C(CC1=CC=CC=C1)NC(=O)OC(C)(C)C)[Si](C)(C)C)C(=O)NC(CC1=CC=CC=C1)C(=O)O	7495.3	Standard polar	33892256
Butyloxycarbonyl-phenylalanyl-leucyl-phenylalanyl-leucyl-phenylalanine,1TMS,isomer #5	CC(C)CC(NC(=O)C(CC1=CC=CC=C1)NC(=O)C(CC(C)C)NC(=O)C(CC1=CC=CC=C1)N(C(=O)OC(C)(C)C)[Si](C)(C)C)C(=O)NC(CC1=CC=CC=C1)C(=O)O	5214.4	Semi standard non polar	33892256
Butyloxycarbonyl-phenylalanyl-leucyl-phenylalanyl-leucyl-phenylalanine,1TMS,isomer #5	CC(C)CC(NC(=O)C(CC1=CC=CC=C1)NC(=O)C(CC(C)C)NC(=O)C(CC1=CC=CC=C1)N(C(=O)OC(C)(C)C)[Si](C)(C)C)C(=O)NC(CC1=CC=CC=C1)C(=O)O	4735.4	Standard non polar	33892256
Butyloxycarbonyl-phenylalanyl-leucyl-phenylalanyl-leucyl-phenylalanine,1TMS,isomer #5	CC(C)CC(NC(=O)C(CC1=CC=CC=C1)NC(=O)C(CC(C)C)NC(=O)C(CC1=CC=CC=C1)N(C(=O)OC(C)(C)C)[Si](C)(C)C)C(=O)NC(CC1=CC=CC=C1)C(=O)O	7416.2	Standard polar	33892256
Butyloxycarbonyl-phenylalanyl-leucyl-phenylalanyl-leucyl-phenylalanine,1TMS,isomer #6	CC(C)CC(NC(=O)C(CC1=CC=CC=C1)NC(=O)OC(C)(C)C)C(=O)NC(CC1=CC=CC=C1)C(=O)NC(CC(C)C)C(=O)N(C(CC1=CC=CC=C1)C(=O)O)[Si](C)(C)C	5229.4	Semi standard non polar	33892256
Butyloxycarbonyl-phenylalanyl-leucyl-phenylalanyl-leucyl-phenylalanine,1TMS,isomer #6	CC(C)CC(NC(=O)C(CC1=CC=CC=C1)NC(=O)OC(C)(C)C)C(=O)NC(CC1=CC=CC=C1)C(=O)NC(CC(C)C)C(=O)N(C(CC1=CC=CC=C1)C(=O)O)[Si](C)(C)C	4770.0	Standard non polar	33892256
Butyloxycarbonyl-phenylalanyl-leucyl-phenylalanyl-leucyl-phenylalanine,1TMS,isomer #6	CC(C)CC(NC(=O)C(CC1=CC=CC=C1)NC(=O)OC(C)(C)C)C(=O)NC(CC1=CC=CC=C1)C(=O)NC(CC(C)C)C(=O)N(C(CC1=CC=CC=C1)C(=O)O)[Si](C)(C)C	7480.7	Standard polar	33892256
Butyloxycarbonyl-phenylalanyl-leucyl-phenylalanyl-leucyl-phenylalanine,1TBDMS,isomer #1	CC(C)CC(NC(=O)C(CC1=CC=CC=C1)NC(=O)OC(C)(C)C)C(=O)NC(CC1=CC=CC=C1)C(=O)NC(CC(C)C)C(=O)NC(CC1=CC=CC=C1)C(=O)O[Si](C)(C)C(C)(C)C	5447.1	Semi standard non polar	33892256
Butyloxycarbonyl-phenylalanyl-leucyl-phenylalanyl-leucyl-phenylalanine,1TBDMS,isomer #1	CC(C)CC(NC(=O)C(CC1=CC=CC=C1)NC(=O)OC(C)(C)C)C(=O)NC(CC1=CC=CC=C1)C(=O)NC(CC(C)C)C(=O)NC(CC1=CC=CC=C1)C(=O)O[Si](C)(C)C(C)(C)C	4878.7	Standard non polar	33892256
Butyloxycarbonyl-phenylalanyl-leucyl-phenylalanyl-leucyl-phenylalanine,1TBDMS,isomer #1	CC(C)CC(NC(=O)C(CC1=CC=CC=C1)NC(=O)OC(C)(C)C)C(=O)NC(CC1=CC=CC=C1)C(=O)NC(CC(C)C)C(=O)NC(CC1=CC=CC=C1)C(=O)O[Si](C)(C)C(C)(C)C	7335.3	Standard polar	33892256
Butyloxycarbonyl-phenylalanyl-leucyl-phenylalanyl-leucyl-phenylalanine,1TBDMS,isomer #2	CC(C)CC(NC(=O)C(CC1=CC=CC=C1)NC(=O)OC(C)(C)C)C(=O)NC(CC1=CC=CC=C1)C(=O)N(C(CC(C)C)C(=O)NC(CC1=CC=CC=C1)C(=O)O)[Si](C)(C)C(C)(C)C	5409.5	Semi standard non polar	33892256
Butyloxycarbonyl-phenylalanyl-leucyl-phenylalanyl-leucyl-phenylalanine,1TBDMS,isomer #2	CC(C)CC(NC(=O)C(CC1=CC=CC=C1)NC(=O)OC(C)(C)C)C(=O)NC(CC1=CC=CC=C1)C(=O)N(C(CC(C)C)C(=O)NC(CC1=CC=CC=C1)C(=O)O)[Si](C)(C)C(C)(C)C	4905.4	Standard non polar	33892256
Butyloxycarbonyl-phenylalanyl-leucyl-phenylalanyl-leucyl-phenylalanine,1TBDMS,isomer #2	CC(C)CC(NC(=O)C(CC1=CC=CC=C1)NC(=O)OC(C)(C)C)C(=O)NC(CC1=CC=CC=C1)C(=O)N(C(CC(C)C)C(=O)NC(CC1=CC=CC=C1)C(=O)O)[Si](C)(C)C(C)(C)C	7417.7	Standard polar	33892256
Butyloxycarbonyl-phenylalanyl-leucyl-phenylalanyl-leucyl-phenylalanine,1TBDMS,isomer #3	CC(C)CC(NC(=O)C(CC1=CC=CC=C1)N(C(=O)C(CC(C)C)NC(=O)C(CC1=CC=CC=C1)NC(=O)OC(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)NC(CC1=CC=CC=C1)C(=O)O	5429.5	Semi standard non polar	33892256
Butyloxycarbonyl-phenylalanyl-leucyl-phenylalanyl-leucyl-phenylalanine,1TBDMS,isomer #3	CC(C)CC(NC(=O)C(CC1=CC=CC=C1)N(C(=O)C(CC(C)C)NC(=O)C(CC1=CC=CC=C1)NC(=O)OC(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)NC(CC1=CC=CC=C1)C(=O)O	4905.8	Standard non polar	33892256
Butyloxycarbonyl-phenylalanyl-leucyl-phenylalanyl-leucyl-phenylalanine,1TBDMS,isomer #3	CC(C)CC(NC(=O)C(CC1=CC=CC=C1)N(C(=O)C(CC(C)C)NC(=O)C(CC1=CC=CC=C1)NC(=O)OC(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)NC(CC1=CC=CC=C1)C(=O)O	7406.6	Standard polar	33892256
Butyloxycarbonyl-phenylalanyl-leucyl-phenylalanyl-leucyl-phenylalanine,1TBDMS,isomer #4	CC(C)CC(NC(=O)C(CC1=CC=CC=C1)NC(=O)C(CC(C)C)N(C(=O)C(CC1=CC=CC=C1)NC(=O)OC(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)NC(CC1=CC=CC=C1)C(=O)O	5409.4	Semi standard non polar	33892256
Butyloxycarbonyl-phenylalanyl-leucyl-phenylalanyl-leucyl-phenylalanine,1TBDMS,isomer #4	CC(C)CC(NC(=O)C(CC1=CC=CC=C1)NC(=O)C(CC(C)C)N(C(=O)C(CC1=CC=CC=C1)NC(=O)OC(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)NC(CC1=CC=CC=C1)C(=O)O	4902.8	Standard non polar	33892256
Butyloxycarbonyl-phenylalanyl-leucyl-phenylalanyl-leucyl-phenylalanine,1TBDMS,isomer #4	CC(C)CC(NC(=O)C(CC1=CC=CC=C1)NC(=O)C(CC(C)C)N(C(=O)C(CC1=CC=CC=C1)NC(=O)OC(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)NC(CC1=CC=CC=C1)C(=O)O	7416.9	Standard polar	33892256
Butyloxycarbonyl-phenylalanyl-leucyl-phenylalanyl-leucyl-phenylalanine,1TBDMS,isomer #5	CC(C)CC(NC(=O)C(CC1=CC=CC=C1)NC(=O)C(CC(C)C)NC(=O)C(CC1=CC=CC=C1)N(C(=O)OC(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)NC(CC1=CC=CC=C1)C(=O)O	5407.9	Semi standard non polar	33892256
Butyloxycarbonyl-phenylalanyl-leucyl-phenylalanyl-leucyl-phenylalanine,1TBDMS,isomer #5	CC(C)CC(NC(=O)C(CC1=CC=CC=C1)NC(=O)C(CC(C)C)NC(=O)C(CC1=CC=CC=C1)N(C(=O)OC(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)NC(CC1=CC=CC=C1)C(=O)O	4882.5	Standard non polar	33892256
Butyloxycarbonyl-phenylalanyl-leucyl-phenylalanyl-leucyl-phenylalanine,1TBDMS,isomer #5	CC(C)CC(NC(=O)C(CC1=CC=CC=C1)NC(=O)C(CC(C)C)NC(=O)C(CC1=CC=CC=C1)N(C(=O)OC(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)NC(CC1=CC=CC=C1)C(=O)O	7342.5	Standard polar	33892256
Butyloxycarbonyl-phenylalanyl-leucyl-phenylalanyl-leucyl-phenylalanine,1TBDMS,isomer #6	CC(C)CC(NC(=O)C(CC1=CC=CC=C1)NC(=O)OC(C)(C)C)C(=O)NC(CC1=CC=CC=C1)C(=O)NC(CC(C)C)C(=O)N(C(CC1=CC=CC=C1)C(=O)O)[Si](C)(C)C(C)(C)C	5428.8	Semi standard non polar	33892256
Butyloxycarbonyl-phenylalanyl-leucyl-phenylalanyl-leucyl-phenylalanine,1TBDMS,isomer #6	CC(C)CC(NC(=O)C(CC1=CC=CC=C1)NC(=O)OC(C)(C)C)C(=O)NC(CC1=CC=CC=C1)C(=O)NC(CC(C)C)C(=O)N(C(CC1=CC=CC=C1)C(=O)O)[Si](C)(C)C(C)(C)C	4904.6	Standard non polar	33892256
Butyloxycarbonyl-phenylalanyl-leucyl-phenylalanyl-leucyl-phenylalanine,1TBDMS,isomer #6	CC(C)CC(NC(=O)C(CC1=CC=CC=C1)NC(=O)OC(C)(C)C)C(=O)NC(CC1=CC=CC=C1)C(=O)NC(CC(C)C)C(=O)N(C(CC1=CC=CC=C1)C(=O)O)[Si](C)(C)C(C)(C)C	7407.9	Standard polar	33892256

Spectra

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Butyloxycarbonyl-phenylalanyl-leucyl-phenylalanyl-leucyl-phenylalanine 10V, Positive-QTOF	splash10-001r-0100013900-4bd3a5181618d443416b	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Butyloxycarbonyl-phenylalanyl-leucyl-phenylalanyl-leucyl-phenylalanine 20V, Positive-QTOF	splash10-000l-0201290000-516505bdbb2b78cc95a7	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Butyloxycarbonyl-phenylalanyl-leucyl-phenylalanyl-leucyl-phenylalanine 40V, Positive-QTOF	splash10-00dl-4973100000-ca2d8180d8bd949726d8	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Butyloxycarbonyl-phenylalanyl-leucyl-phenylalanyl-leucyl-phenylalanine 10V, Negative-QTOF	splash10-001i-0100000900-1c971551ad3bea4021fb	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Butyloxycarbonyl-phenylalanyl-leucyl-phenylalanyl-leucyl-phenylalanine 20V, Negative-QTOF	splash10-03e9-4702782900-27ae18bff70b8206ab42	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Butyloxycarbonyl-phenylalanyl-leucyl-phenylalanyl-leucyl-phenylalanine 40V, Negative-QTOF	splash10-03xr-1920320000-d88857b162890ac35bf9	2021-10-12	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

10701841

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

21947068

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 Butyloxycarbonyl-phenylalanyl-leucyl-phenylalanyl-leucyl-phenylalanine (HMDB0247179)

MOL for HMDB0247179 (Butyloxycarbonyl-phenylalanyl-leucyl-phenylalanyl-leucyl-phenylalanine)

3D MOL for HMDB0247179 (Butyloxycarbonyl-phenylalanyl-leucyl-phenylalanyl-leucyl-phenylalanine)

3D SDF for HMDB0247179 (Butyloxycarbonyl-phenylalanyl-leucyl-phenylalanyl-leucyl-phenylalanine)

3D-SDF for HMDB0247179 (Butyloxycarbonyl-phenylalanyl-leucyl-phenylalanyl-leucyl-phenylalanine)

PDB for HMDB0247179 (Butyloxycarbonyl-phenylalanyl-leucyl-phenylalanyl-leucyl-phenylalanine)

3D PDB for HMDB0247179 (Butyloxycarbonyl-phenylalanyl-leucyl-phenylalanyl-leucyl-phenylalanine)

SMILES for HMDB0247179 (Butyloxycarbonyl-phenylalanyl-leucyl-phenylalanyl-leucyl-phenylalanine)

INCHI for HMDB0247179 (Butyloxycarbonyl-phenylalanyl-leucyl-phenylalanyl-leucyl-phenylalanine)

Structure for HMDB0247179 (Butyloxycarbonyl-phenylalanyl-leucyl-phenylalanyl-leucyl-phenylalanine)

3D Structure for HMDB0247179 (Butyloxycarbonyl-phenylalanyl-leucyl-phenylalanyl-leucyl-phenylalanine)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Derivatized

MS/MS Spectra