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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 01:03:02 UTC

Update Date

2021-09-26 22:57:50 UTC

HMDB ID

HMDB0247897

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Tyr-Leu-Tyr-Glu-Ile-Ala-Arg

Description

Tyr-Leu-Tyr-Glu-Ile-Ala-Arg belongs to the class of organic compounds known as peptides. Peptides are compounds containing an amide derived from two or more amino carboxylic acid molecules (the same or different) by formation of a covalent bond from the carbonyl carbon of one to the nitrogen atom of another. Based on a literature review very few articles have been published on Tyr-Leu-Tyr-Glu-Ile-Ala-Arg. This compound has been identified in human blood as reported by (PMID: 31557052 ). Tyr-leu-tyr-glu-ile-ala-arg is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Tyr-Leu-Tyr-Glu-Ile-Ala-Arg 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

  Mrv1652309112103032D          

 66 67  0  0  0  0            999 V2000
   15.7184  -17.3250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7184  -16.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0039  -16.0875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894  -16.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0039  -15.2625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894  -14.8500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894  -14.0250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749  -15.2625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605  -14.8500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605  -14.0250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460  -15.2625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460  -16.0875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315  -14.8500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171  -15.2625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026  -14.8500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881  -15.2625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737  -14.8500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592  -15.2625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447  -14.8500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302  -15.2625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447  -14.0250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171  -16.0875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026  -16.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315  -16.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7184  -14.8500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.4328  -15.2625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4328  -16.0875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.1473  -14.8500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1473  -14.0250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4328  -13.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4328  -12.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1473  -12.3750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7184  -12.3750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.8618  -15.2625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.5762  -14.8500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5762  -14.0250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.2907  -15.2625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2907  -16.0875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5762  -16.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5762  -17.3250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8618  -17.7375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1473  -17.3250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1473  -16.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8618  -16.0875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4328  -17.7375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.0052  -14.8500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.7197  -15.2625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7197  -16.0875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.4341  -14.8500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4341  -14.0250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7197  -13.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0052  -14.0250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7197  -12.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1486  -15.2625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.8631  -14.8500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8631  -14.0250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.5775  -15.2625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2920  -14.8500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.0065  -15.2625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.7210  -14.8500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.4354  -15.2625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.4354  -16.0875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.7210  -16.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.0065  -16.0875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.1499  -16.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.5775  -16.0875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  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
  9 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 14 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
  5 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
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 31 33  1  0  0  0  0
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 35 37  1  0  0  0  0
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 37 46  1  0  0  0  0
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 63 64  2  0  0  0  0
 59 64  1  0  0  0  0
 62 65  1  0  0  0  0
 57 66  1  0  0  0  0
M  END

HMDB0247897
     RDKit          3D
Tyr-Leu-Tyr-Glu-Ile-Ala-Arg
132133  0  0  0  0  0  0  0  0999 V2000
    3.3708   -3.9550    1.5551 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3671   -2.9594    2.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0586   -1.5349    1.9776 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2374   -0.7411    2.4945 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5487   -0.8591    0.7743 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2634   -1.3120    0.2548 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0302   -0.7221    0.5553 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1729    0.3081    1.3763 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3184   -0.9865    0.1771 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7808   -2.3830    0.5159 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0925   -3.5100   -0.1435 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1820   -3.4501   -1.6340 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2826   -3.7815   -2.1774 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8494   -3.0595   -2.4449 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2947   -0.0696    0.7758 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4707    0.2617    0.0616 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6497   -0.2306   -1.0731 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4805    1.1691    0.6486 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9701    2.5338    0.9875 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4457    3.3206   -0.1216 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2112    4.1656   -0.9019 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6498    4.8822   -1.9322 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2870    4.7676   -2.2106 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7602    5.5158   -3.2686 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5184    3.9402   -1.4536 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1051    3.2307   -0.4238 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6801    1.2346   -0.1821 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9219    0.7198    0.2789 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9724    0.2017    1.4207 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1052    0.8081   -0.5883 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3295    2.1653   -1.1979 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5152    3.3012   -0.2863 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7247    4.5507   -1.1575 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6152    3.2380    0.7041 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2730    0.2254    0.0107 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9828   -0.7978   -0.6506 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5976   -1.1985   -1.7829 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1946   -1.4451   -0.0617 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3700   -1.0456    1.3215 N   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1913   -2.9417   -0.2241 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4330   -3.4746    0.4057 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.5816   -3.6016   -0.3398 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.7204   -4.0995    0.2702 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.7694   -4.4789    1.5916 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.9327   -4.9815    2.1908 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.6119   -4.3459    2.3224 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4500   -3.8501    1.7470 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5292   -0.5413   -0.2826 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0441    0.1020   -1.2848 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8815   -0.8477   -0.3289 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7044   -0.4389   -1.4495 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9221   -1.6860   -2.3558 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0624   -0.1308   -0.9318 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2458   -0.2288    0.3235 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1229    0.2538   -1.7983 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.4161    0.5228   -1.2185 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9331    1.8197   -1.7512 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2897    2.2077   -1.2301 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3331    2.3575    0.2660 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7012    2.7293    0.6027 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.3288    2.0658    1.5014 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6952    0.9886    2.1532 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.6846    2.3979    1.8661 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.3124   -0.6116   -1.6357 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8767   -1.5242   -2.3752 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6154   -0.6861   -1.2255 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7300   -4.9678    1.9204 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2802   -4.1089    0.4628 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3699   -3.8708    2.0707 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6526   -3.2704    3.0585 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3236   -3.2135    1.4448 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2518   -1.3869    2.8038 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9583   -0.3620    3.5237 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4639    0.1626    1.8888 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1379   -1.3703    2.7079 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2706    0.1955    1.1599 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3059   -2.1082   -0.3890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4359   -0.8730   -0.9508 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6892   -2.5389    1.6399 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9067   -2.4188    0.3745 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9040   -3.7671    0.1859 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7032   -4.4614    0.1166 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7386   -3.5635   -2.4028 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0678    0.3061    1.7289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7950    0.6923    1.6013 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1543    2.3972    1.7444 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7849    3.0440    1.5550 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2469    4.2574   -0.7008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2404    5.5444   -2.5454 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3589    6.1222   -3.8125 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5494    3.8774   -1.7012 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4712    2.5761    0.1656 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5946    1.6704   -1.1226 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8666    0.1584   -1.4964 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1980    2.0480   -1.9004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4473    2.3838   -1.8515 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -9.5240    2.7012    0.3673 H   0  0  0  0  0  0  0  0  0  0  0  0
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  -11.1249   -1.0769   -0.5835 H   0  0  0  0  0  0  0  0  0  0  0  0
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  -10.5638   -0.0231    1.4122 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2988   -3.4249    0.2286 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2420   -3.2491   -1.2907 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.5825   -3.3133   -1.3902 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.6473   -4.2023   -0.3135 H   0  0  0  0  0  0  0  0  0  0  0  0
  -15.5877   -4.3235    2.6361 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.5906   -4.6300    3.3752 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5137   -3.7292    2.2861 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4113   -1.3904    0.3994 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2589    0.3409   -2.0760 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5978   -2.3486   -1.7794 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3214   -1.3446   -3.3086 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9383   -2.1906   -2.4491 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9523    0.3327   -2.8113 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3641    0.4845   -0.1060 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2279    2.6422   -1.5369 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0310    1.7219   -2.8586 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5128    3.2182   -1.6766 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1017    1.5466   -1.5640 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6598    3.2046    0.5813 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0241    1.4391    0.7761 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2596    1.1396    3.0823 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0
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 62128  1  0
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 66132  1  0
M  END

  Mrv1652309112103032D          

 66 67  0  0  0  0            999 V2000
   15.7184  -17.3250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7184  -16.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.2894  -16.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0039  -15.2625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894  -14.8500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894  -14.0250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749  -15.2625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   12.1460  -16.0875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   17.8618  -17.7375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1473  -17.3250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1473  -16.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8618  -16.0875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4328  -17.7375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.0052  -14.8500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.7197  -15.2625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7197  -16.0875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.4341  -14.8500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   22.8631  -14.8500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   27.1499  -16.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.5775  -16.0875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  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
  9 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 14 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
  5 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
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 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 31 33  1  0  0  0  0
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 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
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 46 47  1  0  0  0  0
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 47 49  1  0  0  0  0
 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
 51 52  1  0  0  0  0
 51 53  1  0  0  0  0
 49 54  1  0  0  0  0
 54 55  1  0  0  0  0
 55 56  2  0  0  0  0
 55 57  1  0  0  0  0
 57 58  1  0  0  0  0
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 60 61  1  0  0  0  0
 61 62  2  0  0  0  0
 62 63  1  0  0  0  0
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 59 64  1  0  0  0  0
 62 65  1  0  0  0  0
 57 66  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0247897

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C44H66N10O12/c1-6-24(4)36(42(64)49-25(5)37(59)51-32(43(65)66)8-7-19-48-44(46)47)54-39(61)31(17-18-35(57)58)50-41(63)34(22-27-11-15-29(56)16-12-27)53-40(62)33(20-23(2)3)52-38(60)30(45)21-26-9-13-28(55)14-10-26/h9-16,23-25,30-34,36,55-56H,6-8,17-22,45H2,1-5H3,(H,49,64)(H,50,63)(H,51,59)(H,52,60)(H,53,62)(H,54,61)(H,57,58)(H,65,66)(H4,46,47,48)

> <INCHI_KEY>
VSNQHTMELQVEOS-UHFFFAOYSA-N

> <FORMULA>
C44H66N10O12

> <MOLECULAR_WEIGHT>
927.07

> <EXACT_MASS>
926.486167605

> <JCHEM_ACCEPTOR_COUNT>
16

> <JCHEM_ATOM_COUNT>
132

> <JCHEM_AVERAGE_POLARIZABILITY>
97.92893382247806

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
13

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-(2-{2-[2-amino-3-(4-hydroxyphenyl)propanamido]-4-methylpentanamido}-3-(4-hydroxyphenyl)propanamido)-4-[(1-{[1-({1-carboxy-4-[(diaminomethylidene)amino]butyl}carbamoyl)ethyl]carbamoyl}-2-methylbutyl)carbamoyl]butanoic acid

> <ALOGPS_LOGP>
-1.02

> <JCHEM_LOGP>
-3.731817255246936

> <ALOGPS_LOGS>
-4.64

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
3.8037533805661354

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.1612908731764837

> <JCHEM_PKA_STRONGEST_BASIC>
11.280437272698416

> <JCHEM_POLAR_SURFACE_AREA>
380.07999999999987

> <JCHEM_REFRACTIVITY>
238.67510000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
28

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.14e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-(2-{2-[2-amino-3-(4-hydroxyphenyl)propanamido]-4-methylpentanamido}-3-(4-hydroxyphenyl)propanamido)-4-[(1-{[1-({1-carboxy-4-[(diaminomethylidene)amino]butyl}carbamoyl)ethyl]carbamoyl}-2-methylbutyl)carbamoyl]butanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0247897
     RDKit          3D
Tyr-Leu-Tyr-Glu-Ile-Ala-Arg
132133  0  0  0  0  0  0  0  0999 V2000
    3.3708   -3.9550    1.5551 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3671   -2.9594    2.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0586   -1.5349    1.9776 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

HEADER    PROTEIN                                 11-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-21         0                                  
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HETATM   34  N   UNK     0      33.342 -28.490   0.000  0.00  0.00           N+0
HETATM   35  C   UNK     0      34.676 -27.720   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0      34.676 -26.180   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0      36.009 -28.490   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      36.009 -30.030   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      34.676 -30.800   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      34.676 -32.340   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      33.342 -33.110   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      32.008 -32.340   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      32.008 -30.800   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      33.342 -30.030   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0      30.675 -33.110   0.000  0.00  0.00           O+0
HETATM   46  N   UNK     0      37.343 -27.720   0.000  0.00  0.00           N+0
HETATM   47  C   UNK     0      38.677 -28.490   0.000  0.00  0.00           C+0
HETATM   48  O   UNK     0      38.677 -30.030   0.000  0.00  0.00           O+0
HETATM   49  C   UNK     0      40.010 -27.720   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      40.010 -26.180   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      38.677 -25.410   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      37.343 -26.180   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      38.677 -23.870   0.000  0.00  0.00           C+0
HETATM   54  N   UNK     0      41.344 -28.490   0.000  0.00  0.00           N+0
HETATM   55  C   UNK     0      42.678 -27.720   0.000  0.00  0.00           C+0
HETATM   56  O   UNK     0      42.678 -26.180   0.000  0.00  0.00           O+0
HETATM   57  C   UNK     0      44.011 -28.490   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0      45.345 -27.720   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0      46.679 -28.490   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0      48.012 -27.720   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0      49.346 -28.490   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0      49.346 -30.030   0.000  0.00  0.00           C+0
HETATM   63  C   UNK     0      48.012 -30.800   0.000  0.00  0.00           C+0
HETATM   64  C   UNK     0      46.679 -30.030   0.000  0.00  0.00           C+0
HETATM   65  O   UNK     0      50.680 -30.800   0.000  0.00  0.00           O+0
HETATM   66  N   UNK     0      44.011 -30.030   0.000  0.00  0.00           N+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6   25                                                  
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9                                                       
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14                                                       
CONECT   14   13   15   22                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19                                                            
CONECT   22   14   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22                                                            
CONECT   25    5   26                                                       
CONECT   26   25   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   29   34                                                  
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31                                                            
CONECT   34   28   35                                                       
CONECT   35   34   36   37                                                  
CONECT   36   35                                                            
CONECT   37   35   38   46                                                  
CONECT   38   37   39                                                       
CONECT   39   38   40   44                                                  
CONECT   40   39   41                                                       
CONECT   41   40   42                                                       
CONECT   42   41   43   45                                                  
CONECT   43   42   44                                                       
CONECT   44   43   39                                                       
CONECT   45   42                                                            
CONECT   46   37   47                                                       
CONECT   47   46   48   49                                                  
CONECT   48   47                                                            
CONECT   49   47   50   54                                                  
CONECT   50   49   51                                                       
CONECT   51   50   52   53                                                  
CONECT   52   51                                                            
CONECT   53   51                                                            
CONECT   54   49   55                                                       
CONECT   55   54   56   57                                                  
CONECT   56   55                                                            
CONECT   57   55   58   66                                                  
CONECT   58   57   59                                                       
CONECT   59   58   60   64                                                  
CONECT   60   59   61                                                       
CONECT   61   60   62                                                       
CONECT   62   61   63   65                                                  
CONECT   63   62   64                                                       
CONECT   64   63   59                                                       
CONECT   65   62                                                            
CONECT   66   57                                                            
MASTER        0    0    0    0    0    0    0    0   66    0  134    0
END

COMPND    HMDB0247897
HETATM    1  C1  UNL     1       3.371  -3.955   1.555  1.00  0.00           C  
HETATM    2  C2  UNL     1       4.367  -2.959   2.000  1.00  0.00           C  
HETATM    3  C3  UNL     1       4.059  -1.535   1.978  1.00  0.00           C  
HETATM    4  C4  UNL     1       5.237  -0.741   2.494  1.00  0.00           C  
HETATM    5  C5  UNL     1       3.549  -0.859   0.774  1.00  0.00           C  
HETATM    6  N1  UNL     1       2.263  -1.312   0.255  1.00  0.00           N  
HETATM    7  C6  UNL     1       1.030  -0.722   0.555  1.00  0.00           C  
HETATM    8  O1  UNL     1       1.173   0.308   1.376  1.00  0.00           O  
HETATM    9  C7  UNL     1      -0.318  -0.986   0.177  1.00  0.00           C  
HETATM   10  C8  UNL     1      -0.781  -2.383   0.516  1.00  0.00           C  
HETATM   11  C9  UNL     1      -0.092  -3.510  -0.143  1.00  0.00           C  
HETATM   12  C10 UNL     1      -0.182  -3.450  -1.634  1.00  0.00           C  
HETATM   13  O2  UNL     1      -1.283  -3.782  -2.177  1.00  0.00           O  
HETATM   14  O3  UNL     1       0.849  -3.059  -2.445  1.00  0.00           O  
HETATM   15  N2  UNL     1      -1.295  -0.070   0.776  1.00  0.00           N  
HETATM   16  C11 UNL     1      -2.471   0.262   0.062  1.00  0.00           C  
HETATM   17  O4  UNL     1      -2.650  -0.231  -1.073  1.00  0.00           O  
HETATM   18  C12 UNL     1      -3.481   1.169   0.649  1.00  0.00           C  
HETATM   19  C13 UNL     1      -2.970   2.534   0.987  1.00  0.00           C  
HETATM   20  C14 UNL     1      -2.446   3.321  -0.122  1.00  0.00           C  
HETATM   21  C15 UNL     1      -3.211   4.166  -0.902  1.00  0.00           C  
HETATM   22  C16 UNL     1      -2.650   4.882  -1.932  1.00  0.00           C  
HETATM   23  C17 UNL     1      -1.287   4.768  -2.211  1.00  0.00           C  
HETATM   24  O5  UNL     1      -0.760   5.516  -3.269  1.00  0.00           O  
HETATM   25  C18 UNL     1      -0.518   3.940  -1.454  1.00  0.00           C  
HETATM   26  C19 UNL     1      -1.105   3.231  -0.424  1.00  0.00           C  
HETATM   27  N3  UNL     1      -4.680   1.235  -0.182  1.00  0.00           N  
HETATM   28  C20 UNL     1      -5.922   0.720   0.279  1.00  0.00           C  
HETATM   29  O6  UNL     1      -5.972   0.202   1.421  1.00  0.00           O  
HETATM   30  C21 UNL     1      -7.105   0.808  -0.588  1.00  0.00           C  
HETATM   31  C22 UNL     1      -7.329   2.165  -1.198  1.00  0.00           C  
HETATM   32  C23 UNL     1      -7.515   3.301  -0.286  1.00  0.00           C  
HETATM   33  C24 UNL     1      -7.725   4.551  -1.157  1.00  0.00           C  
HETATM   34  C25 UNL     1      -8.615   3.238   0.704  1.00  0.00           C  
HETATM   35  N4  UNL     1      -8.273   0.225   0.011  1.00  0.00           N  
HETATM   36  C26 UNL     1      -8.983  -0.798  -0.651  1.00  0.00           C  
HETATM   37  O7  UNL     1      -8.598  -1.199  -1.783  1.00  0.00           O  
HETATM   38  C27 UNL     1     -10.195  -1.445  -0.062  1.00  0.00           C  
HETATM   39  N5  UNL     1     -10.370  -1.046   1.321  1.00  0.00           N  
HETATM   40  C28 UNL     1     -10.191  -2.942  -0.224  1.00  0.00           C  
HETATM   41  C29 UNL     1     -11.433  -3.475   0.406  1.00  0.00           C  
HETATM   42  C30 UNL     1     -12.582  -3.602  -0.340  1.00  0.00           C  
HETATM   43  C31 UNL     1     -13.720  -4.100   0.270  1.00  0.00           C  
HETATM   44  C32 UNL     1     -13.769  -4.479   1.592  1.00  0.00           C  
HETATM   45  O8  UNL     1     -14.933  -4.981   2.191  1.00  0.00           O  
HETATM   46  C33 UNL     1     -12.612  -4.346   2.322  1.00  0.00           C  
HETATM   47  C34 UNL     1     -11.450  -3.850   1.747  1.00  0.00           C  
HETATM   48  C35 UNL     1       4.529  -0.541  -0.283  1.00  0.00           C  
HETATM   49  O9  UNL     1       4.044   0.102  -1.285  1.00  0.00           O  
HETATM   50  N6  UNL     1       5.881  -0.848  -0.329  1.00  0.00           N  
HETATM   51  C36 UNL     1       6.704  -0.439  -1.449  1.00  0.00           C  
HETATM   52  C37 UNL     1       6.922  -1.686  -2.356  1.00  0.00           C  
HETATM   53  C38 UNL     1       8.062  -0.131  -0.932  1.00  0.00           C  
HETATM   54  O10 UNL     1       8.246  -0.229   0.323  1.00  0.00           O  
HETATM   55  N7  UNL     1       9.123   0.254  -1.798  1.00  0.00           N  
HETATM   56  C39 UNL     1      10.416   0.523  -1.219  1.00  0.00           C  
HETATM   57  C40 UNL     1      10.933   1.820  -1.751  1.00  0.00           C  
HETATM   58  C41 UNL     1      12.290   2.208  -1.230  1.00  0.00           C  
HETATM   59  C42 UNL     1      12.333   2.358   0.266  1.00  0.00           C  
HETATM   60  N8  UNL     1      13.701   2.729   0.603  1.00  0.00           N  
HETATM   61  C43 UNL     1      14.329   2.066   1.501  1.00  0.00           C  
HETATM   62  N9  UNL     1      13.695   0.989   2.153  1.00  0.00           N  
HETATM   63  N10 UNL     1      15.685   2.398   1.866  1.00  0.00           N  
HETATM   64  C44 UNL     1      11.312  -0.612  -1.636  1.00  0.00           C  
HETATM   65  O11 UNL     1      10.877  -1.524  -2.375  1.00  0.00           O  
HETATM   66  O12 UNL     1      12.615  -0.686  -1.225  1.00  0.00           O  
HETATM   67  H1  UNL     1       3.730  -4.968   1.920  1.00  0.00           H  
HETATM   68  H2  UNL     1       3.280  -4.109   0.463  1.00  0.00           H  
HETATM   69  H3  UNL     1       2.370  -3.871   2.071  1.00  0.00           H  
HETATM   70  H4  UNL     1       4.653  -3.270   3.059  1.00  0.00           H  
HETATM   71  H5  UNL     1       5.324  -3.214   1.445  1.00  0.00           H  
HETATM   72  H6  UNL     1       3.252  -1.387   2.804  1.00  0.00           H  
HETATM   73  H7  UNL     1       4.958  -0.362   3.524  1.00  0.00           H  
HETATM   74  H8  UNL     1       5.464   0.163   1.889  1.00  0.00           H  
HETATM   75  H9  UNL     1       6.138  -1.370   2.708  1.00  0.00           H  
HETATM   76  H10 UNL     1       3.271   0.195   1.160  1.00  0.00           H  
HETATM   77  H11 UNL     1       2.306  -2.108  -0.389  1.00  0.00           H  
HETATM   78  H12 UNL     1      -0.436  -0.873  -0.951  1.00  0.00           H  
HETATM   79  H13 UNL     1      -0.689  -2.539   1.640  1.00  0.00           H  
HETATM   80  H14 UNL     1      -1.907  -2.419   0.374  1.00  0.00           H  
HETATM   81  H15 UNL     1       0.904  -3.767   0.186  1.00  0.00           H  
HETATM   82  H16 UNL     1      -0.703  -4.461   0.117  1.00  0.00           H  
HETATM   83  H17 UNL     1       1.739  -3.564  -2.403  1.00  0.00           H  
HETATM   84  H18 UNL     1      -1.068   0.306   1.729  1.00  0.00           H  
HETATM   85  H19 UNL     1      -3.795   0.692   1.601  1.00  0.00           H  
HETATM   86  H20 UNL     1      -2.154   2.397   1.744  1.00  0.00           H  
HETATM   87  H21 UNL     1      -3.785   3.044   1.555  1.00  0.00           H  
HETATM   88  H22 UNL     1      -4.247   4.257  -0.701  1.00  0.00           H  
HETATM   89  H23 UNL     1      -3.240   5.544  -2.545  1.00  0.00           H  
HETATM   90  H24 UNL     1      -1.359   6.122  -3.813  1.00  0.00           H  
HETATM   91  H25 UNL     1       0.549   3.877  -1.701  1.00  0.00           H  
HETATM   92  H26 UNL     1      -0.471   2.576   0.166  1.00  0.00           H  
HETATM   93  H27 UNL     1      -4.595   1.670  -1.123  1.00  0.00           H  
HETATM   94  H28 UNL     1      -6.867   0.158  -1.496  1.00  0.00           H  
HETATM   95  H29 UNL     1      -8.198   2.048  -1.900  1.00  0.00           H  
HETATM   96  H30 UNL     1      -6.447   2.384  -1.851  1.00  0.00           H  
HETATM   97  H31 UNL     1      -6.565   3.542   0.277  1.00  0.00           H  
HETATM   98  H32 UNL     1      -8.665   4.472  -1.744  1.00  0.00           H  
HETATM   99  H33 UNL     1      -7.767   5.440  -0.498  1.00  0.00           H  
HETATM  100  H34 UNL     1      -6.841   4.662  -1.812  1.00  0.00           H  
HETATM  101  H35 UNL     1      -8.287   2.886   1.730  1.00  0.00           H  
HETATM  102  H36 UNL     1      -9.524   2.701   0.367  1.00  0.00           H  
HETATM  103  H37 UNL     1      -8.958   4.300   0.896  1.00  0.00           H  
HETATM  104  H38 UNL     1      -8.612   0.550   0.937  1.00  0.00           H  
HETATM  105  H39 UNL     1     -11.125  -1.077  -0.583  1.00  0.00           H  
HETATM  106  H40 UNL     1      -9.461  -1.217   1.830  1.00  0.00           H  
HETATM  107  H41 UNL     1     -10.564  -0.023   1.412  1.00  0.00           H  
HETATM  108  H42 UNL     1      -9.299  -3.425   0.229  1.00  0.00           H  
HETATM  109  H43 UNL     1     -10.242  -3.249  -1.291  1.00  0.00           H  
HETATM  110  H44 UNL     1     -12.582  -3.313  -1.390  1.00  0.00           H  
HETATM  111  H45 UNL     1     -14.647  -4.202  -0.314  1.00  0.00           H  
HETATM  112  H46 UNL     1     -15.588  -4.323   2.636  1.00  0.00           H  
HETATM  113  H47 UNL     1     -12.591  -4.630   3.375  1.00  0.00           H  
HETATM  114  H48 UNL     1     -10.514  -3.729   2.286  1.00  0.00           H  
HETATM  115  H49 UNL     1       6.411  -1.390   0.399  1.00  0.00           H  
HETATM  116  H50 UNL     1       6.259   0.341  -2.076  1.00  0.00           H  
HETATM  117  H51 UNL     1       7.598  -2.349  -1.779  1.00  0.00           H  
HETATM  118  H52 UNL     1       7.321  -1.345  -3.309  1.00  0.00           H  
HETATM  119  H53 UNL     1       5.938  -2.191  -2.449  1.00  0.00           H  
HETATM  120  H54 UNL     1       8.952   0.333  -2.811  1.00  0.00           H  
HETATM  121  H55 UNL     1      10.364   0.485  -0.106  1.00  0.00           H  
HETATM  122  H56 UNL     1      10.228   2.642  -1.537  1.00  0.00           H  
HETATM  123  H57 UNL     1      11.031   1.722  -2.859  1.00  0.00           H  
HETATM  124  H58 UNL     1      12.513   3.218  -1.677  1.00  0.00           H  
HETATM  125  H59 UNL     1      13.102   1.547  -1.564  1.00  0.00           H  
HETATM  126  H60 UNL     1      11.660   3.205   0.581  1.00  0.00           H  
HETATM  127  H61 UNL     1      12.024   1.439   0.776  1.00  0.00           H  
HETATM  128  H62 UNL     1      13.260   1.140   3.082  1.00  0.00           H  
HETATM  129  H63 UNL     1      13.654   0.046   1.732  1.00  0.00           H  
HETATM  130  H64 UNL     1      16.023   2.244   2.836  1.00  0.00           H  
HETATM  131  H65 UNL     1      16.312   2.801   1.113  1.00  0.00           H  
HETATM  132  H66 UNL     1      13.081  -1.557  -0.982  1.00  0.00           H  
CONECT    1    2   67   68   69
CONECT    2    3   70   71
CONECT    3    4    5   72
CONECT    4   73   74   75
CONECT    5    6   48   76
CONECT    6    7   77
CONECT    7    8    8    9
CONECT    9   10   15   78
CONECT   10   11   79   80
CONECT   11   12   81   82
CONECT   12   13   13   14
CONECT   14   83
CONECT   15   16   84
CONECT   16   17   17   18
CONECT   18   19   27   85
CONECT   19   20   86   87
CONECT   20   21   21   26
CONECT   21   22   88
CONECT   22   23   23   89
CONECT   23   24   25
CONECT   24   90
CONECT   25   26   26   91
CONECT   26   92
CONECT   27   28   93
CONECT   28   29   29   30
CONECT   30   31   35   94
CONECT   31   32   95   96
CONECT   32   33   34   97
CONECT   33   98   99  100
CONECT   34  101  102  103
CONECT   35   36  104
CONECT   36   37   37   38
CONECT   38   39   40  105
CONECT   39  106  107
CONECT   40   41  108  109
CONECT   41   42   42   47
CONECT   42   43  110
CONECT   43   44   44  111
CONECT   44   45   46
CONECT   45  112
CONECT   46   47   47  113
CONECT   47  114
CONECT   48   49   49   50
CONECT   50   51  115
CONECT   51   52   53  116
CONECT   52  117  118  119
CONECT   53   54   54   55
CONECT   55   56  120
CONECT   56   57   64  121
CONECT   57   58  122  123
CONECT   58   59  124  125
CONECT   59   60  126  127
CONECT   60   61   61
CONECT   61   62   63
CONECT   62  128  129
CONECT   63  130  131
CONECT   64   65   65   66
CONECT   66  132
END

HMDB0247897
     RDKit          3D
Tyr-Leu-Tyr-Glu-Ile-Ala-Arg
132133  0  0  0  0  0  0  0  0999 V2000
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M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₄₄H₆₆N₁₀O₁₂

Average Molecular Weight

927.07

Monoisotopic Molecular Weight

926.486167605

IUPAC Name

4-(2-{2-[2-amino-3-(4-hydroxyphenyl)propanamido]-4-methylpentanamido}-3-(4-hydroxyphenyl)propanamido)-4-[(1-{[1-({1-carboxy-4-[(diaminomethylidene)amino]butyl}carbamoyl)ethyl]carbamoyl}-2-methylbutyl)carbamoyl]butanoic acid

Traditional Name

CAS Registry Number

Not Available

SMILES

CCC(C)C(NC(=O)C(CCC(O)=O)NC(=O)C(CC1=CC=C(O)C=C1)NC(=O)C(CC(C)C)NC(=O)C(N)CC1=CC=C(O)C=C1)C(=O)NC(C)C(=O)NC(CCCN=C(N)N)C(O)=O

InChI Identifier

InChI=1S/C44H66N10O12/c1-6-24(4)36(42(64)49-25(5)37(59)51-32(43(65)66)8-7-19-48-44(46)47)54-39(61)31(17-18-35(57)58)50-41(63)34(22-27-11-15-29(56)16-12-27)53-40(62)33(20-23(2)3)52-38(60)30(45)21-26-9-13-28(55)14-10-26/h9-16,23-25,30-34,36,55-56H,6-8,17-22,45H2,1-5H3,(H,49,64)(H,50,63)(H,51,59)(H,52,60)(H,53,62)(H,54,61)(H,57,58)(H,65,66)(H4,46,47,48)

InChI Key

VSNQHTMELQVEOS-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as peptides. Peptides are compounds containing an amide derived from two or more amino carboxylic acid molecules (the same or different) by formation of a covalent bond from the carbonyl carbon of one to the nitrogen atom of another.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Peptides

Alternative Parents

Substituents

Alpha peptide
Arginine or derivatives
N-acyl-alpha-amino acid
N-acyl-alpha amino acid or derivatives
Alpha-amino acid or derivatives
Amphetamine or derivatives
1-hydroxy-2-unsubstituted benzenoid
Aralkylamine
Phenol
Monocyclic benzene moiety
Dicarboxylic acid or derivatives
Benzenoid
Amino acid or derivatives
Amino acid
Guanidine
Carboximidic acid
Carboximidic acid derivative
Carboxylic acid
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Carboximidamide
Organic oxide
Organic oxygen compound
Amine
Organic nitrogen compound
Carbonyl group
Imine
Primary aliphatic amine
Hydrocarbon derivative
Primary amine
Organonitrogen compound
Organooxygen compound
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

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

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	-1	ALOGPS
logP	-3.7	ChemAxon
logS	-4.6	ALOGPS
pKa (Strongest Acidic)	3.16	ChemAxon
pKa (Strongest Basic)	11.28	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	16	ChemAxon
Hydrogen Donor Count	13	ChemAxon
Polar Surface Area	380.08 Å²	ChemAxon
Rotatable Bond Count	28	ChemAxon
Refractivity	238.68 m³·mol⁻¹	ChemAxon
Polarizability	97.93 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	294.012	30932474
DeepCCS	[M-H]-	292.19	30932474
DeepCCS	[M-2H]-	326.222	30932474
DeepCCS	[M+Na]+	300.43	30932474

Predicted Kovats Retention Indices

Not Available

Spectra

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tyr-Leu-Tyr-Glu-Ile-Ala-Arg 10V, Positive-QTOF	splash10-0kdi-0244158009-e8fed480da75e217cc17	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tyr-Leu-Tyr-Glu-Ile-Ala-Arg 20V, Positive-QTOF	splash10-03du-2910025000-6d6b68a50523be0c755d	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tyr-Leu-Tyr-Glu-Ile-Ala-Arg 40V, Positive-QTOF	splash10-08g3-3911002000-5169376614405ec4462f	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tyr-Leu-Tyr-Glu-Ile-Ala-Arg 10V, Negative-QTOF	splash10-0059-2100143349-4944b0d502afcd1f57f0	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tyr-Leu-Tyr-Glu-Ile-Ala-Arg 20V, Negative-QTOF	splash10-0pbi-3443519172-4713a7b55f718d5fb474	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tyr-Leu-Tyr-Glu-Ile-Ala-Arg 40V, Negative-QTOF	splash10-0006-7903303020-8bf462f7288e19d636f1	2021-10-12	Wishart Lab	View Spectrum

NMR Spectra

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

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

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

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

23254030

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

75232384

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 Tyr-Leu-Tyr-Glu-Ile-Ala-Arg (HMDB0247897)

MOL for HMDB0247897 (Tyr-Leu-Tyr-Glu-Ile-Ala-Arg)

3D MOL for HMDB0247897 (Tyr-Leu-Tyr-Glu-Ile-Ala-Arg)

3D SDF for HMDB0247897 (Tyr-Leu-Tyr-Glu-Ile-Ala-Arg)

3D-SDF for HMDB0247897 (Tyr-Leu-Tyr-Glu-Ile-Ala-Arg)

PDB for HMDB0247897 (Tyr-Leu-Tyr-Glu-Ile-Ala-Arg)

3D PDB for HMDB0247897 (Tyr-Leu-Tyr-Glu-Ile-Ala-Arg)

SMILES for HMDB0247897 (Tyr-Leu-Tyr-Glu-Ile-Ala-Arg)

INCHI for HMDB0247897 (Tyr-Leu-Tyr-Glu-Ile-Ala-Arg)

Structure for HMDB0247897 (Tyr-Leu-Tyr-Glu-Ile-Ala-Arg)

3D Structure for HMDB0247897 (Tyr-Leu-Tyr-Glu-Ile-Ala-Arg)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

MS/MS Spectra

NMR Spectra