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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 01:02:17 UTC

Update Date

2021-09-26 22:57:48 UTC

HMDB ID

HMDB0247884

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Arginyl-arginyl-prolyl-tyrosyl-isoleucyl-leucine

Description

Arginyl-arginyl-prolyl-tyrosyl-isoleucyl-leucine, also known as neurotensin (8-13), 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 Arginyl-arginyl-prolyl-tyrosyl-isoleucyl-leucine. This compound has been identified in human blood as reported by (PMID: 31557052 ). Arginyl-arginyl-prolyl-tyrosyl-isoleucyl-leucine is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Arginyl-arginyl-prolyl-tyrosyl-isoleucyl-leucine 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

  Mrv1652309112103022D          

 58 59  0  0  0  0            999 V2000
    7.1447    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    3.7125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    3.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171    3.7125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2322    4.5330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0392    4.7045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4517    3.9900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8997    3.3769    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.0712    2.5700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4581    2.0179    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.8558    2.3150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4689    2.8671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2535    2.6121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8666    3.1642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6951    3.9711    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.3082    4.5232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0928    4.2682    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.1367    5.3301    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.0274    1.5081    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.8120    1.2531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9835    0.4461    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.4251    1.8052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2097    1.5502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8228    2.1022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6074    1.8473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2205    2.3993    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.0051    2.1444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6182    2.6964    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.1767    1.3374    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.7606    2.5588    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
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
  9 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
  5 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 22 27  1  0  0  0  0
 25 28  1  0  0  0  0
 20 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 30 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 32 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 37 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  2  0  0  0  0
 44 45  1  0  0  0  0
 44 46  1  0  0  0  0
 39 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  2  0  0  0  0
 48 50  1  0  0  0  0
 50 51  1  0  0  0  0
 51 52  1  0  0  0  0
 52 53  1  0  0  0  0
 53 54  1  0  0  0  0
 54 55  2  0  0  0  0
 55 56  1  0  0  0  0
 55 57  1  0  0  0  0
 50 58  1  0  0  0  0
M  END

HMDB0247884
     RDKit          3D
Arginyl-arginyl-prolyl-tyrosyl-isoleucyl-leucine
122123  0  0  0  0  0  0  0  0999 V2000
   -7.5246    1.0543    2.1352 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0909    1.1260    2.5644 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3346   -0.1471    2.5491 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9301   -1.1847    3.4429 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9263   -0.6609    1.1929 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0651    0.3340    0.5570 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6915    0.2019    0.3686 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0893   -0.8092    0.7737 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9732    1.3295   -0.3498 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1300    2.6174    0.3461 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5029    3.7835   -0.2832 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2455    4.2785   -0.0245 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2235    5.3914   -0.6848 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5276    6.0762   -1.6389 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0467    7.1963   -2.2970 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7785    5.5900   -1.9029 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2512    4.4787   -1.2451 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5949    0.9043   -0.3825 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1393    0.1844   -1.5097 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9751   -0.0699   -2.4736 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2251   -0.3184   -1.6858 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7108    0.0229   -3.0723 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3655    1.3607   -2.9095 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2504    1.6865   -1.4119 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2132    0.3776   -0.8073 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8876   -0.2545    0.2545 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5490   -1.5098    0.4893 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9256    0.1899    1.1703 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2830    1.6148    1.2713 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0981    2.4435    1.7481 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4928    3.8916    1.8599 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9350    4.3809    0.5806 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1537    4.7499    0.4011 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6385    5.2379   -0.8311 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0440    4.6521    1.5143 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0149   -0.7472    1.1982 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3176   -0.4902    1.5606 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7725    0.6127    1.9418 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3701   -1.5854    1.5216 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6096   -1.1244    2.1518 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7285   -1.8272    0.0764 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6064   -2.2710   -0.7971 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1155   -2.4976   -2.2245 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1367   -3.4904   -2.1893 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.9354   -4.7635   -2.2328 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0603   -5.6317   -2.1888 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6344   -5.2967   -2.3196 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0143   -0.9920    0.2921 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0975   -0.3620   -0.8193 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0237   -1.9601    0.5057 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0790   -2.2165   -0.4428 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7806   -3.3852   -1.3145 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5747   -4.7047   -0.6758 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3101   -5.7619   -1.7776 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3251   -4.7787    0.2091 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4086   -2.2709    0.2112 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5534   -2.1074    1.4652 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5591   -2.5075   -0.5410 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1406    0.4347    2.8342 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9384    2.0987    2.2537 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6881    0.8040    1.0754 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6137    1.9254    1.9389 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0866    1.5111    3.6054 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3340    0.1149    3.0341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5412   -2.2116    3.2679 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6958   -0.9875    4.5345 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0499   -1.2073    3.4033 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2947   -1.5518    1.3599 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5645    1.1986    0.2306 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4000    1.3899   -1.3850 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2226    2.8667    0.4443 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7991    2.5689    1.4339 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3517    3.7695    0.7097 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2177    5.7980   -0.4925 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1431    8.1469   -2.0055 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3753    6.1226   -2.6484 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2530    4.1263   -1.4872 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0282    1.1192    0.3959 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2999   -1.4182   -1.4931 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8923    0.0348   -3.8244 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4272   -0.7549   -3.4484 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4362    1.2738   -3.2139 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8821    2.1583   -3.5262 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2536    2.1914   -1.3093 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0637    2.3357   -1.0977 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4626   -0.0195    2.2618 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0050    1.7123    2.1374 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7800    1.9840    0.3855 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1918    2.3520    1.1735 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9280    2.0853    2.8095 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5690    4.4621    2.1312 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2761    4.0363    2.6474 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1749    6.0495   -1.2772 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4518    4.8096   -1.3088 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7821    3.9269    1.5822 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9113    5.3642    2.2661 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7521   -1.7488    0.9478 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0245   -2.5026    2.0042 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8797   -0.1861    1.8000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5853   -1.1924    3.1886 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5983   -2.5452   -0.0052 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1354   -0.8661   -0.3786 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8765   -1.4157   -0.9399 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0277   -3.1291   -0.4357 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4430   -1.5389   -2.6550 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2762   -2.8793   -2.8659 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4798   -5.9634   -3.0846 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.7568   -4.7267   -2.2149 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0104   -2.4989    1.3904 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -8.6486   -3.4911   -2.0413 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4796   -5.0576   -0.1686 H   0  0  0  0  0  0  0  0  0  0  0  0
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  -10.8772   -1.8015   -1.2226 H   0  0  0  0  0  0  0  0  0  0  0  0
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  2  3  1  0
  3  4  1  0
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 11 12  2  0
 12 13  1  0
 13 14  2  0
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  9 18  1  0
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 19 20  2  0
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 23 24  1  0
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 31 32  1  0
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 55120  1  0
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 58122  1  0
M  END

  Mrv1652309112103022D          

 58 59  0  0  0  0            999 V2000
    7.1447    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    3.7125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    3.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171    3.7125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2322    4.5330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0392    4.7045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4517    3.9900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8997    3.3769    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.0712    2.5700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4581    2.0179    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.8558    2.3150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4689    2.8671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2535    2.6121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8666    3.1642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6951    3.9711    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.3082    4.5232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0928    4.2682    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.1367    5.3301    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.0274    1.5081    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.8120    1.2531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9835    0.4461    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.4251    1.8052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2097    1.5502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8228    2.1022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6074    1.8473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2205    2.3993    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.0051    2.1444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6182    2.6964    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.1767    1.3374    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.7606    2.5588    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
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
  9 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
  5 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 22 27  1  0  0  0  0
 25 28  1  0  0  0  0
 20 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 30 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 32 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 37 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  2  0  0  0  0
 44 45  1  0  0  0  0
 44 46  1  0  0  0  0
 39 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  2  0  0  0  0
 48 50  1  0  0  0  0
 50 51  1  0  0  0  0
 51 52  1  0  0  0  0
 52 53  1  0  0  0  0
 53 54  1  0  0  0  0
 54 55  2  0  0  0  0
 55 56  1  0  0  0  0
 55 57  1  0  0  0  0
 50 58  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0247884

> <DATABASE_NAME>
hmdb

> <SMILES>
CCC(C)C(NC(=O)C(CC1=CC=C(O)C=C1)NC(=O)C1CCCN1C(=O)C(CCCN=C(N)N)NC(=O)C(N)CCCN=C(N)N)C(=O)NC(CC(C)C)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C38H64N12O8/c1-5-22(4)30(34(55)48-28(36(57)58)19-21(2)3)49-32(53)27(20-23-12-14-24(51)15-13-23)47-33(54)29-11-8-18-50(29)35(56)26(10-7-17-45-38(42)43)46-31(52)25(39)9-6-16-44-37(40)41/h12-15,21-22,25-30,51H,5-11,16-20,39H2,1-4H3,(H,46,52)(H,47,54)(H,48,55)(H,49,53)(H,57,58)(H4,40,41,44)(H4,42,43,45)

> <INCHI_KEY>
DQDBCHHEIKQPJD-UHFFFAOYSA-N

> <FORMULA>
C38H64N12O8

> <MOLECULAR_WEIGHT>
817.006

> <EXACT_MASS>
816.497007069

> <JCHEM_ACCEPTOR_COUNT>
15

> <JCHEM_ATOM_COUNT>
122

> <JCHEM_AVERAGE_POLARIZABILITY>
86.2858318969545

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
11

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[2-(2-{[1-(2-{2-amino-5-[(diaminomethylidene)amino]pentanamido}-5-[(diaminomethylidene)amino]pentanoyl)pyrrolidin-2-yl]formamido}-3-(4-hydroxyphenyl)propanamido)-3-methylpentanamido]-4-methylpentanoic acid

> <ALOGPS_LOGP>
-2.11

> <JCHEM_LOGP>
-4.016920809091459

> <ALOGPS_LOGS>
-4.54

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA>
9.483858030768928

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.7129180451082275

> <JCHEM_PKA_STRONGEST_BASIC>
11.36192007875274

> <JCHEM_POLAR_SURFACE_AREA>
349.06

> <JCHEM_REFRACTIVITY>
214.8095

> <JCHEM_ROTATABLE_BOND_COUNT>
24

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.38e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-[2-(2-{[1-(2-{2-amino-5-[(diaminomethylidene)amino]pentanamido}-5-[(diaminomethylidene)amino]pentanoyl)pyrrolidin-2-yl]formamido}-3-(4-hydroxyphenyl)propanamido)-3-methylpentanamido]-4-methylpentanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0247884
     RDKit          3D
Arginyl-arginyl-prolyl-tyrosyl-isoleucyl-leucine
122123  0  0  0  0  0  0  0  0999 V2000
   -7.5246    1.0543    2.1352 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0909    1.1260    2.5644 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3346   -0.1471    2.5491 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9301   -1.1847    3.4429 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9263   -0.6609    1.1929 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0651    0.3340    0.5570 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6915    0.2019    0.3686 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0893   -0.8092    0.7737 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9732    1.3295   -0.3498 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1300    2.6174    0.3461 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5029    3.7835   -0.2832 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2455    4.2785   -0.0245 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2235    5.3914   -0.6848 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5276    6.0762   -1.6389 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0467    7.1963   -2.2970 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7785    5.5900   -1.9029 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2512    4.4787   -1.2451 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5949    0.9043   -0.3825 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1393    0.1844   -1.5097 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9751   -0.0699   -2.4736 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2251   -0.3184   -1.6858 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7108    0.0229   -3.0723 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3655    1.3607   -2.9095 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2504    1.6865   -1.4119 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2132    0.3776   -0.8073 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8876   -0.2545    0.2545 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5490   -1.5098    0.4893 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9256    0.1899    1.1703 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2830    1.6148    1.2713 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0981    2.4435    1.7481 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4928    3.8916    1.8599 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9350    4.3809    0.5806 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1537    4.7499    0.4011 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6385    5.2379   -0.8311 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0440    4.6521    1.5143 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0149   -0.7472    1.1982 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3176   -0.4902    1.5606 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7725    0.6127    1.9418 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3701   -1.5854    1.5216 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6096   -1.1244    2.1518 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7285   -1.8272    0.0764 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6064   -2.2710   -0.7971 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.0603   -5.6317   -2.1888 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6344   -5.2967   -2.3196 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0143   -0.9920    0.2921 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0975   -0.3620   -0.8193 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0237   -1.9601    0.5057 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0790   -2.2165   -0.4428 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7806   -3.3852   -1.3145 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.3101   -5.7619   -1.7776 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3251   -4.7787    0.2091 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4086   -2.2709    0.2112 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5534   -2.1074    1.4652 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2177    5.7980   -0.4925 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1431    8.1469   -2.0055 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3753    6.1226   -2.6484 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2530    4.1263   -1.4872 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0282    1.1192    0.3959 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2999   -1.4182   -1.4931 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8923    0.0348   -3.8244 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4272   -0.7549   -3.4484 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4362    1.2738   -3.2139 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8821    2.1583   -3.5262 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2536    2.1914   -1.3093 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0637    2.3357   -1.0977 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4626   -0.0195    2.2618 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0050    1.7123    2.1374 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7800    1.9840    0.3855 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1918    2.3520    1.1735 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9280    2.0853    2.8095 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5690    4.4621    2.1312 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2761    4.0363    2.6474 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1749    6.0495   -1.2772 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4518    4.8096   -1.3088 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7821    3.9269    1.5822 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9113    5.3642    2.2661 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7521   -1.7488    0.9478 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0245   -2.5026    2.0042 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8797   -0.1861    1.8000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5853   -1.1924    3.1886 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5983   -2.5452   -0.0052 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1354   -0.8661   -0.3786 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8765   -1.4157   -0.9399 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0277   -3.1291   -0.4357 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4430   -1.5389   -2.6550 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2762   -2.8793   -2.8659 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4798   -5.9634   -3.0846 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4520   -5.9196   -1.2832 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5026   -6.3177   -2.4977 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7568   -4.7267   -2.2149 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0104   -2.4989    1.3904 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1095   -1.3079   -1.1360 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8561   -3.1002   -1.9099 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6486   -3.4911   -2.0413 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4796   -5.0576   -0.1686 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2521   -5.6761   -2.1127 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0266   -5.6319   -2.6232 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4459   -6.7507   -1.3041 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6688   -4.8299    1.2477 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7010   -5.6891   -0.0435 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7131   -3.8947    0.0164 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8772   -1.8015   -1.2226 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

HEADER    PROTEIN                                 11-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-21         0                                  
HETATM    1  C   UNK     0      13.337  10.780   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      13.337   9.240   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      14.670   8.470   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      16.004   9.240   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      14.670   6.930   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      13.337   6.160   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      13.337   4.620   0.000  0.00  0.00           O+0
HETATM    8  N   UNK     0      12.003   6.930   0.000  0.00  0.00           N+0
HETATM    9  C   UNK     0      10.669   6.160   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       9.336   6.930   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       8.002   6.160   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       6.668   6.930   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       8.002   4.620   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      10.669   4.620   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      12.003   3.850   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0       9.336   3.850   0.000  0.00  0.00           O+0
HETATM   17  N   UNK     0      16.004   6.160   0.000  0.00  0.00           N+0
HETATM   18  C   UNK     0      17.338   6.930   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      17.338   8.470   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0      18.672   6.160   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      18.672   4.620   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      17.338   3.850   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      17.338   2.310   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      16.004   1.540   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      14.670   2.310   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      14.670   3.850   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      16.004   4.620   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      13.337   1.540   0.000  0.00  0.00           O+0
HETATM   29  N   UNK     0      20.005   6.930   0.000  0.00  0.00           N+0
HETATM   30  C   UNK     0      21.339   6.160   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      21.339   4.620   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0      22.673   6.930   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      22.834   8.462   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      24.340   8.782   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      25.110   7.448   0.000  0.00  0.00           C+0
HETATM   36  N   UNK     0      24.079   6.304   0.000  0.00  0.00           N+0
HETATM   37  C   UNK     0      24.400   4.797   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0      23.255   3.767   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0      25.864   4.321   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      27.009   5.352   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      28.473   4.876   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      29.618   5.906   0.000  0.00  0.00           C+0
HETATM   43  N   UNK     0      29.298   7.413   0.000  0.00  0.00           N+0
HETATM   44  C   UNK     0      30.442   8.443   0.000  0.00  0.00           C+0
HETATM   45  N   UNK     0      31.907   7.967   0.000  0.00  0.00           N+0
HETATM   46  N   UNK     0      30.122   9.950   0.000  0.00  0.00           N+0
HETATM   47  N   UNK     0      26.184   2.815   0.000  0.00  0.00           N+0
HETATM   48  C   UNK     0      27.649   2.339   0.000  0.00  0.00           C+0
HETATM   49  O   UNK     0      27.969   0.833   0.000  0.00  0.00           O+0
HETATM   50  C   UNK     0      28.793   3.370   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      30.258   2.894   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      31.403   3.924   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      32.867   3.448   0.000  0.00  0.00           C+0
HETATM   54  N   UNK     0      34.012   4.479   0.000  0.00  0.00           N+0
HETATM   55  C   UNK     0      35.476   4.003   0.000  0.00  0.00           C+0
HETATM   56  N   UNK     0      36.621   5.033   0.000  0.00  0.00           N+0
HETATM   57  N   UNK     0      35.796   2.497   0.000  0.00  0.00           N+0
HETATM   58  N   UNK     0      29.420   4.776   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   17                                                  
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9                                                       
CONECT    9    8   10   14                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11                                                            
CONECT   14    9   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14                                                            
CONECT   17    5   18                                                       
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21   29                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23   27                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26   28                                                  
CONECT   26   25   27                                                       
CONECT   27   26   22                                                       
CONECT   28   25                                                            
CONECT   29   20   30                                                       
CONECT   30   29   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30   33   36                                                  
CONECT   33   32   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35   32   37                                                  
CONECT   37   36   38   39                                                  
CONECT   38   37                                                            
CONECT   39   37   40   47                                                  
CONECT   40   39   41                                                       
CONECT   41   40   42                                                       
CONECT   42   41   43                                                       
CONECT   43   42   44                                                       
CONECT   44   43   45   46                                                  
CONECT   45   44                                                            
CONECT   46   44                                                            
CONECT   47   39   48                                                       
CONECT   48   47   49   50                                                  
CONECT   49   48                                                            
CONECT   50   48   51   58                                                  
CONECT   51   50   52                                                       
CONECT   52   51   53                                                       
CONECT   53   52   54                                                       
CONECT   54   53   55                                                       
CONECT   55   54   56   57                                                  
CONECT   56   55                                                            
CONECT   57   55                                                            
CONECT   58   50                                                            
MASTER        0    0    0    0    0    0    0    0   58    0  118    0
END

COMPND    HMDB0247884
HETATM    1  C1  UNL     1      -7.525   1.054   2.135  1.00  0.00           C  
HETATM    2  C2  UNL     1      -6.091   1.126   2.564  1.00  0.00           C  
HETATM    3  C3  UNL     1      -5.335  -0.147   2.549  1.00  0.00           C  
HETATM    4  C4  UNL     1      -5.930  -1.185   3.443  1.00  0.00           C  
HETATM    5  C5  UNL     1      -4.926  -0.661   1.193  1.00  0.00           C  
HETATM    6  N1  UNL     1      -4.065   0.334   0.557  1.00  0.00           N  
HETATM    7  C6  UNL     1      -2.691   0.202   0.369  1.00  0.00           C  
HETATM    8  O1  UNL     1      -2.089  -0.809   0.774  1.00  0.00           O  
HETATM    9  C7  UNL     1      -1.973   1.329  -0.350  1.00  0.00           C  
HETATM   10  C8  UNL     1      -2.130   2.617   0.346  1.00  0.00           C  
HETATM   11  C9  UNL     1      -1.503   3.784  -0.283  1.00  0.00           C  
HETATM   12  C10 UNL     1      -0.246   4.278  -0.025  1.00  0.00           C  
HETATM   13  C11 UNL     1       0.223   5.391  -0.685  1.00  0.00           C  
HETATM   14  C12 UNL     1      -0.528   6.076  -1.639  1.00  0.00           C  
HETATM   15  O2  UNL     1      -0.047   7.196  -2.297  1.00  0.00           O  
HETATM   16  C13 UNL     1      -1.778   5.590  -1.903  1.00  0.00           C  
HETATM   17  C14 UNL     1      -2.251   4.479  -1.245  1.00  0.00           C  
HETATM   18  N2  UNL     1      -0.595   0.904  -0.382  1.00  0.00           N  
HETATM   19  C15 UNL     1      -0.139   0.184  -1.510  1.00  0.00           C  
HETATM   20  O3  UNL     1      -0.975  -0.070  -2.474  1.00  0.00           O  
HETATM   21  C16 UNL     1       1.225  -0.318  -1.686  1.00  0.00           C  
HETATM   22  C17 UNL     1       1.711   0.023  -3.072  1.00  0.00           C  
HETATM   23  C18 UNL     1       2.365   1.361  -2.909  1.00  0.00           C  
HETATM   24  C19 UNL     1       2.250   1.686  -1.412  1.00  0.00           C  
HETATM   25  N3  UNL     1       2.213   0.378  -0.807  1.00  0.00           N  
HETATM   26  C20 UNL     1       2.888  -0.255   0.255  1.00  0.00           C  
HETATM   27  O4  UNL     1       2.549  -1.510   0.489  1.00  0.00           O  
HETATM   28  C21 UNL     1       3.926   0.190   1.170  1.00  0.00           C  
HETATM   29  C22 UNL     1       4.283   1.615   1.271  1.00  0.00           C  
HETATM   30  C23 UNL     1       3.098   2.444   1.748  1.00  0.00           C  
HETATM   31  C24 UNL     1       3.493   3.892   1.860  1.00  0.00           C  
HETATM   32  N4  UNL     1       3.935   4.381   0.581  1.00  0.00           N  
HETATM   33  C25 UNL     1       5.154   4.750   0.401  1.00  0.00           C  
HETATM   34  N5  UNL     1       5.639   5.238  -0.831  1.00  0.00           N  
HETATM   35  N6  UNL     1       6.044   4.652   1.514  1.00  0.00           N  
HETATM   36  N7  UNL     1       5.015  -0.747   1.198  1.00  0.00           N  
HETATM   37  C26 UNL     1       6.318  -0.490   1.561  1.00  0.00           C  
HETATM   38  O5  UNL     1       6.773   0.613   1.942  1.00  0.00           O  
HETATM   39  C27 UNL     1       7.370  -1.585   1.522  1.00  0.00           C  
HETATM   40  N8  UNL     1       8.610  -1.124   2.152  1.00  0.00           N  
HETATM   41  C28 UNL     1       7.728  -1.827   0.076  1.00  0.00           C  
HETATM   42  C29 UNL     1       6.606  -2.271  -0.797  1.00  0.00           C  
HETATM   43  C30 UNL     1       7.115  -2.498  -2.225  1.00  0.00           C  
HETATM   44  N9  UNL     1       8.137  -3.490  -2.189  1.00  0.00           N  
HETATM   45  C31 UNL     1       7.935  -4.764  -2.233  1.00  0.00           C  
HETATM   46  N10 UNL     1       9.060  -5.632  -2.189  1.00  0.00           N  
HETATM   47  N11 UNL     1       6.634  -5.297  -2.320  1.00  0.00           N  
HETATM   48  C32 UNL     1      -6.014  -0.992   0.292  1.00  0.00           C  
HETATM   49  O6  UNL     1      -6.097  -0.362  -0.819  1.00  0.00           O  
HETATM   50  N12 UNL     1      -7.024  -1.960   0.506  1.00  0.00           N  
HETATM   51  C33 UNL     1      -8.079  -2.216  -0.443  1.00  0.00           C  
HETATM   52  C34 UNL     1      -7.781  -3.385  -1.314  1.00  0.00           C  
HETATM   53  C35 UNL     1      -7.575  -4.705  -0.676  1.00  0.00           C  
HETATM   54  C36 UNL     1      -7.310  -5.762  -1.778  1.00  0.00           C  
HETATM   55  C37 UNL     1      -6.325  -4.779   0.209  1.00  0.00           C  
HETATM   56  C38 UNL     1      -9.409  -2.271   0.211  1.00  0.00           C  
HETATM   57  O7  UNL     1      -9.553  -2.107   1.465  1.00  0.00           O  
HETATM   58  O8  UNL     1     -10.559  -2.508  -0.541  1.00  0.00           O  
HETATM   59  H1  UNL     1      -8.141   0.435   2.834  1.00  0.00           H  
HETATM   60  H2  UNL     1      -7.938   2.099   2.254  1.00  0.00           H  
HETATM   61  H3  UNL     1      -7.688   0.804   1.075  1.00  0.00           H  
HETATM   62  H4  UNL     1      -5.614   1.925   1.939  1.00  0.00           H  
HETATM   63  H5  UNL     1      -6.087   1.511   3.605  1.00  0.00           H  
HETATM   64  H6  UNL     1      -4.334   0.115   3.034  1.00  0.00           H  
HETATM   65  H7  UNL     1      -5.541  -2.212   3.268  1.00  0.00           H  
HETATM   66  H8  UNL     1      -5.696  -0.987   4.534  1.00  0.00           H  
HETATM   67  H9  UNL     1      -7.050  -1.207   3.403  1.00  0.00           H  
HETATM   68  H10 UNL     1      -4.295  -1.552   1.360  1.00  0.00           H  
HETATM   69  H11 UNL     1      -4.564   1.199   0.231  1.00  0.00           H  
HETATM   70  H12 UNL     1      -2.400   1.390  -1.385  1.00  0.00           H  
HETATM   71  H13 UNL     1      -3.223   2.867   0.444  1.00  0.00           H  
HETATM   72  H14 UNL     1      -1.799   2.569   1.434  1.00  0.00           H  
HETATM   73  H15 UNL     1       0.352   3.769   0.710  1.00  0.00           H  
HETATM   74  H16 UNL     1       1.218   5.798  -0.492  1.00  0.00           H  
HETATM   75  H17 UNL     1      -0.143   8.147  -2.006  1.00  0.00           H  
HETATM   76  H18 UNL     1      -2.375   6.123  -2.648  1.00  0.00           H  
HETATM   77  H19 UNL     1      -3.253   4.126  -1.487  1.00  0.00           H  
HETATM   78  H20 UNL     1       0.028   1.119   0.396  1.00  0.00           H  
HETATM   79  H21 UNL     1       1.300  -1.418  -1.493  1.00  0.00           H  
HETATM   80  H22 UNL     1       0.892   0.035  -3.824  1.00  0.00           H  
HETATM   81  H23 UNL     1       2.427  -0.755  -3.448  1.00  0.00           H  
HETATM   82  H24 UNL     1       3.436   1.274  -3.214  1.00  0.00           H  
HETATM   83  H25 UNL     1       1.882   2.158  -3.526  1.00  0.00           H  
HETATM   84  H26 UNL     1       1.254   2.191  -1.309  1.00  0.00           H  
HETATM   85  H27 UNL     1       3.064   2.336  -1.098  1.00  0.00           H  
HETATM   86  H28 UNL     1       3.463  -0.020   2.262  1.00  0.00           H  
HETATM   87  H29 UNL     1       5.005   1.712   2.137  1.00  0.00           H  
HETATM   88  H30 UNL     1       4.780   1.984   0.385  1.00  0.00           H  
HETATM   89  H31 UNL     1       2.192   2.352   1.173  1.00  0.00           H  
HETATM   90  H32 UNL     1       2.928   2.085   2.810  1.00  0.00           H  
HETATM   91  H33 UNL     1       2.569   4.462   2.131  1.00  0.00           H  
HETATM   92  H34 UNL     1       4.276   4.036   2.647  1.00  0.00           H  
HETATM   93  H35 UNL     1       5.175   6.050  -1.277  1.00  0.00           H  
HETATM   94  H36 UNL     1       6.452   4.810  -1.309  1.00  0.00           H  
HETATM   95  H37 UNL     1       6.782   3.927   1.582  1.00  0.00           H  
HETATM   96  H38 UNL     1       5.911   5.364   2.266  1.00  0.00           H  
HETATM   97  H39 UNL     1       4.752  -1.749   0.948  1.00  0.00           H  
HETATM   98  H40 UNL     1       7.025  -2.503   2.004  1.00  0.00           H  
HETATM   99  H41 UNL     1       8.880  -0.186   1.800  1.00  0.00           H  
HETATM  100  H42 UNL     1       8.585  -1.192   3.189  1.00  0.00           H  
HETATM  101  H43 UNL     1       8.598  -2.545  -0.005  1.00  0.00           H  
HETATM  102  H44 UNL     1       8.135  -0.866  -0.379  1.00  0.00           H  
HETATM  103  H45 UNL     1       5.876  -1.416  -0.940  1.00  0.00           H  
HETATM  104  H46 UNL     1       6.028  -3.129  -0.436  1.00  0.00           H  
HETATM  105  H47 UNL     1       7.443  -1.539  -2.655  1.00  0.00           H  
HETATM  106  H48 UNL     1       6.276  -2.879  -2.866  1.00  0.00           H  
HETATM  107  H49 UNL     1       9.480  -5.963  -3.085  1.00  0.00           H  
HETATM  108  H50 UNL     1       9.452  -5.920  -1.283  1.00  0.00           H  
HETATM  109  H51 UNL     1       6.503  -6.318  -2.498  1.00  0.00           H  
HETATM  110  H52 UNL     1       5.757  -4.727  -2.215  1.00  0.00           H  
HETATM  111  H53 UNL     1      -7.010  -2.499   1.390  1.00  0.00           H  
HETATM  112  H54 UNL     1      -8.109  -1.308  -1.136  1.00  0.00           H  
HETATM  113  H55 UNL     1      -6.856  -3.100  -1.910  1.00  0.00           H  
HETATM  114  H56 UNL     1      -8.649  -3.491  -2.041  1.00  0.00           H  
HETATM  115  H57 UNL     1      -8.480  -5.058  -0.169  1.00  0.00           H  
HETATM  116  H58 UNL     1      -6.252  -5.676  -2.113  1.00  0.00           H  
HETATM  117  H59 UNL     1      -8.027  -5.632  -2.623  1.00  0.00           H  
HETATM  118  H60 UNL     1      -7.446  -6.751  -1.304  1.00  0.00           H  
HETATM  119  H61 UNL     1      -6.669  -4.830   1.248  1.00  0.00           H  
HETATM  120  H62 UNL     1      -5.701  -5.689  -0.043  1.00  0.00           H  
HETATM  121  H63 UNL     1      -5.713  -3.895   0.016  1.00  0.00           H  
HETATM  122  H64 UNL     1     -10.877  -1.801  -1.223  1.00  0.00           H  
CONECT    1    2   59   60   61
CONECT    2    3   62   63
CONECT    3    4    5   64
CONECT    4   65   66   67
CONECT    5    6   48   68
CONECT    6    7   69
CONECT    7    8    8    9
CONECT    9   10   18   70
CONECT   10   11   71   72
CONECT   11   12   12   17
CONECT   12   13   73
CONECT   13   14   14   74
CONECT   14   15   16
CONECT   15   75
CONECT   16   17   17   76
CONECT   17   77
CONECT   18   19   78
CONECT   19   20   20   21
CONECT   21   22   25   79
CONECT   22   23   80   81
CONECT   23   24   82   83
CONECT   24   25   84   85
CONECT   25   26
CONECT   26   27   27   28
CONECT   28   29   36   86
CONECT   29   30   87   88
CONECT   30   31   89   90
CONECT   31   32   91   92
CONECT   32   33   33
CONECT   33   34   35
CONECT   34   93   94
CONECT   35   95   96
CONECT   36   37   97
CONECT   37   38   38   39
CONECT   39   40   41   98
CONECT   40   99  100
CONECT   41   42  101  102
CONECT   42   43  103  104
CONECT   43   44  105  106
CONECT   44   45   45
CONECT   45   46   47
CONECT   46  107  108
CONECT   47  109  110
CONECT   48   49   49   50
CONECT   50   51  111
CONECT   51   52   56  112
CONECT   52   53  113  114
CONECT   53   54   55  115
CONECT   54  116  117  118
CONECT   55  119  120  121
CONECT   56   57   57   58
CONECT   58  122
END

HMDB0247884
     RDKit          3D
Arginyl-arginyl-prolyl-tyrosyl-isoleucyl-leucine
122123  0  0  0  0  0  0  0  0999 V2000
   -7.5246    1.0543    2.1352 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0909    1.1260    2.5644 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3346   -0.1471    2.5491 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9301   -1.1847    3.4429 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9263   -0.6609    1.1929 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0651    0.3340    0.5570 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6915    0.2019    0.3686 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0893   -0.8092    0.7737 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9732    1.3295   -0.3498 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1300    2.6174    0.3461 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5029    3.7835   -0.2832 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2455    4.2785   -0.0245 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2235    5.3914   -0.6848 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5276    6.0762   -1.6389 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0467    7.1963   -2.2970 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7785    5.5900   -1.9029 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2512    4.4787   -1.2451 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5949    0.9043   -0.3825 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1393    0.1844   -1.5097 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9751   -0.0699   -2.4736 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2251   -0.3184   -1.6858 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7108    0.0229   -3.0723 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3655    1.3607   -2.9095 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2504    1.6865   -1.4119 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2132    0.3776   -0.8073 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8876   -0.2545    0.2545 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5490   -1.5098    0.4893 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9256    0.1899    1.1703 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2830    1.6148    1.2713 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0981    2.4435    1.7481 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4928    3.8916    1.8599 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9350    4.3809    0.5806 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1537    4.7499    0.4011 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6385    5.2379   -0.8311 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0440    4.6521    1.5143 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0149   -0.7472    1.1982 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3176   -0.4902    1.5606 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7725    0.6127    1.9418 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3701   -1.5854    1.5216 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6096   -1.1244    2.1518 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7285   -1.8272    0.0764 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6064   -2.2710   -0.7971 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1155   -2.4976   -2.2245 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1367   -3.4904   -2.1893 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.9354   -4.7635   -2.2328 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0603   -5.6317   -2.1888 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6344   -5.2967   -2.3196 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0143   -0.9920    0.2921 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0975   -0.3620   -0.8193 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0237   -1.9601    0.5057 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0790   -2.2165   -0.4428 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7806   -3.3852   -1.3145 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5747   -4.7047   -0.6758 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3101   -5.7619   -1.7776 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3251   -4.7787    0.2091 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4086   -2.2709    0.2112 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5534   -2.1074    1.4652 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5591   -2.5075   -0.5410 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1406    0.4347    2.8342 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9384    2.0987    2.2537 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6881    0.8040    1.0754 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6137    1.9254    1.9389 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0866    1.5111    3.6054 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3340    0.1149    3.0341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5412   -2.2116    3.2679 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6958   -0.9875    4.5345 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0499   -1.2073    3.4033 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2947   -1.5518    1.3599 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5645    1.1986    0.2306 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4000    1.3899   -1.3850 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2226    2.8667    0.4443 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7991    2.5689    1.4339 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3517    3.7695    0.7097 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2177    5.7980   -0.4925 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1431    8.1469   -2.0055 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3753    6.1226   -2.6484 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2530    4.1263   -1.4872 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0282    1.1192    0.3959 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2999   -1.4182   -1.4931 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8923    0.0348   -3.8244 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4272   -0.7549   -3.4484 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4362    1.2738   -3.2139 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8821    2.1583   -3.5262 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2536    2.1914   -1.3093 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0637    2.3357   -1.0977 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4626   -0.0195    2.2618 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0050    1.7123    2.1374 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7800    1.9840    0.3855 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1918    2.3520    1.1735 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9280    2.0853    2.8095 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5690    4.4621    2.1312 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2761    4.0363    2.6474 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1749    6.0495   -1.2772 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4518    4.8096   -1.3088 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7821    3.9269    1.5822 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9113    5.3642    2.2661 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7521   -1.7488    0.9478 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0245   -2.5026    2.0042 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8797   -0.1861    1.8000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5853   -1.1924    3.1886 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5983   -2.5452   -0.0052 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1354   -0.8661   -0.3786 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8765   -1.4157   -0.9399 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0277   -3.1291   -0.4357 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4430   -1.5389   -2.6550 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2762   -2.8793   -2.8659 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4798   -5.9634   -3.0846 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4520   -5.9196   -1.2832 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5026   -6.3177   -2.4977 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7568   -4.7267   -2.2149 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0104   -2.4989    1.3904 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1095   -1.3079   -1.1360 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8561   -3.1002   -1.9099 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6486   -3.4911   -2.0413 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4796   -5.0576   -0.1686 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2521   -5.6761   -2.1127 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0266   -5.6319   -2.6232 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4459   -6.7507   -1.3041 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6688   -4.8299    1.2477 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7010   -5.6891   -0.0435 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7131   -3.8947    0.0164 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8772   -1.8015   -1.2226 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
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  9 18  1  0
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 40100  1  0
 41101  1  0
 41102  1  0
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 58122  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
Neurotensin (8-13)	HMDB
Arginyl-arginyl-prolyl-tyrosyl-isoleucyl-leucine	MeSH

Chemical Formula

C₃₈H₆₄N₁₂O₈

Average Molecular Weight

817.006

Monoisotopic Molecular Weight

816.497007069

IUPAC Name

2-[2-(2-{[1-(2-{2-amino-5-[(diaminomethylidene)amino]pentanamido}-5-[(diaminomethylidene)amino]pentanoyl)pyrrolidin-2-yl]formamido}-3-(4-hydroxyphenyl)propanamido)-3-methylpentanamido]-4-methylpentanoic acid

Traditional Name

CAS Registry Number

Not Available

SMILES

CCC(C)C(NC(=O)C(CC1=CC=C(O)C=C1)NC(=O)C1CCCN1C(=O)C(CCCN=C(N)N)NC(=O)C(N)CCCN=C(N)N)C(=O)NC(CC(C)C)C(O)=O

InChI Identifier

InChI=1S/C38H64N12O8/c1-5-22(4)30(34(55)48-28(36(57)58)19-21(2)3)49-32(53)27(20-23-12-14-24(51)15-13-23)47-33(54)29-11-8-18-50(29)35(56)26(10-7-17-45-38(42)43)46-31(52)25(39)9-6-16-44-37(40)41/h12-15,21-22,25-30,51H,5-11,16-20,39H2,1-4H3,(H,46,52)(H,47,54)(H,48,55)(H,49,53)(H,57,58)(H4,40,41,44)(H4,42,43,45)

InChI Key

DQDBCHHEIKQPJD-UHFFFAOYSA-N

Chemical Taxonomy

Description

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

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Oligopeptides

Alternative Parents

Substituents

Alpha-oligopeptide
Tyrosine or derivatives
Phenylalanine or derivatives
Isoleucine or derivatives
Leucine or derivatives
N-acyl-alpha amino acid or derivatives
N-acyl-alpha-amino acid
Proline or derivatives
Alpha-amino acid amide
Amphetamine or derivatives
N-substituted-alpha-amino acid
Alpha-amino acid or derivatives
Pyrrolidine carboxylic acid or derivatives
Pyrrolidine-2-carboxamide
N-acylpyrrolidine
1-hydroxy-2-unsubstituted benzenoid
Phenol
Monocyclic benzene moiety
Fatty amide
N-acyl-amine
Fatty acyl
Benzenoid
Tertiary carboxylic acid amide
Pyrrolidine
Amino acid or derivatives
Secondary carboxylic acid amide
Amino acid
Carboxamide group
Guanidine
Propargyl-type 1,3-dipolar organic compound
Organic 1,3-dipolar compound
Organoheterocyclic compound
Carboximidamide
Azacycle
Monocarboxylic acid or derivatives
Carboxylic acid
Primary amine
Organic oxygen compound
Primary aliphatic amine
Carbonyl group
Organic nitrogen compound
Organic oxide
Hydrocarbon derivative
Amine
Organonitrogen compound
Organooxygen compound
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic 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	-2.1	ALOGPS
logP	-4	ChemAxon
logS	-4.5	ALOGPS
pKa (Strongest Acidic)	3.71	ChemAxon
pKa (Strongest Basic)	11.36	ChemAxon
Physiological Charge	2	ChemAxon
Hydrogen Acceptor Count	15	ChemAxon
Hydrogen Donor Count	11	ChemAxon
Polar Surface Area	349.06 Å²	ChemAxon
Rotatable Bond Count	24	ChemAxon
Refractivity	214.81 m³·mol⁻¹	ChemAxon
Polarizability	86.29 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]+	278.009	30932474
DeepCCS	[M-H]-	276.044	30932474
DeepCCS	[M-2H]-	309.554	30932474
DeepCCS	[M+Na]+	283.75	30932474
AllCCS	[M+H]+	281.6	32859911
AllCCS	[M+H-H2O]+	281.9	32859911
AllCCS	[M+NH4]+	281.4	32859911
AllCCS	[M+Na]+	281.3	32859911
AllCCS	[M-H]-	262.7	32859911
AllCCS	[M+Na-2H]-	268.0	32859911
AllCCS	[M+HCOO]-	274.0	32859911

Predicted Kovats Retention Indices

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Arginyl-arginyl-prolyl-tyrosyl-isoleucyl-leucine,1TMS,isomer #1	CCC(C)C(NC(=O)C(CC1=CC=C(O[Si](C)(C)C)C=C1)NC(=O)C1CCCN1C(=O)C(CCCN=C(N)N)NC(=O)C(N)CCCN=C(N)N)C(=O)NC(CC(C)C)C(=O)O	6653.5	Semi standard non polar	33892256
Arginyl-arginyl-prolyl-tyrosyl-isoleucyl-leucine,1TMS,isomer #1	CCC(C)C(NC(=O)C(CC1=CC=C(O[Si](C)(C)C)C=C1)NC(=O)C1CCCN1C(=O)C(CCCN=C(N)N)NC(=O)C(N)CCCN=C(N)N)C(=O)NC(CC(C)C)C(=O)O	5573.1	Standard non polar	33892256
Arginyl-arginyl-prolyl-tyrosyl-isoleucyl-leucine,1TMS,isomer #1	CCC(C)C(NC(=O)C(CC1=CC=C(O[Si](C)(C)C)C=C1)NC(=O)C1CCCN1C(=O)C(CCCN=C(N)N)NC(=O)C(N)CCCN=C(N)N)C(=O)NC(CC(C)C)C(=O)O	13617.9	Standard polar	33892256
Arginyl-arginyl-prolyl-tyrosyl-isoleucyl-leucine,1TMS,isomer #2	CCC(C)C(NC(=O)C(CC1=CC=C(O)C=C1)NC(=O)C1CCCN1C(=O)C(CCCN=C(N)N)NC(=O)C(N)CCCN=C(N)N)C(=O)NC(CC(C)C)C(=O)O[Si](C)(C)C	6530.7	Semi standard non polar	33892256
Arginyl-arginyl-prolyl-tyrosyl-isoleucyl-leucine,1TMS,isomer #2	CCC(C)C(NC(=O)C(CC1=CC=C(O)C=C1)NC(=O)C1CCCN1C(=O)C(CCCN=C(N)N)NC(=O)C(N)CCCN=C(N)N)C(=O)NC(CC(C)C)C(=O)O[Si](C)(C)C	5530.9	Standard non polar	33892256
Arginyl-arginyl-prolyl-tyrosyl-isoleucyl-leucine,1TMS,isomer #2	CCC(C)C(NC(=O)C(CC1=CC=C(O)C=C1)NC(=O)C1CCCN1C(=O)C(CCCN=C(N)N)NC(=O)C(N)CCCN=C(N)N)C(=O)NC(CC(C)C)C(=O)O[Si](C)(C)C	13868.8	Standard polar	33892256
Arginyl-arginyl-prolyl-tyrosyl-isoleucyl-leucine,1TMS,isomer #3	CCC(C)C(NC(=O)C(CC1=CC=C(O)C=C1)NC(=O)C1CCCN1C(=O)C(CCCN=C(N)N[Si](C)(C)C)NC(=O)C(N)CCCN=C(N)N)C(=O)NC(CC(C)C)C(=O)O	6839.5	Semi standard non polar	33892256
Arginyl-arginyl-prolyl-tyrosyl-isoleucyl-leucine,1TMS,isomer #3	CCC(C)C(NC(=O)C(CC1=CC=C(O)C=C1)NC(=O)C1CCCN1C(=O)C(CCCN=C(N)N[Si](C)(C)C)NC(=O)C(N)CCCN=C(N)N)C(=O)NC(CC(C)C)C(=O)O	5632.7	Standard non polar	33892256
Arginyl-arginyl-prolyl-tyrosyl-isoleucyl-leucine,1TMS,isomer #3	CCC(C)C(NC(=O)C(CC1=CC=C(O)C=C1)NC(=O)C1CCCN1C(=O)C(CCCN=C(N)N[Si](C)(C)C)NC(=O)C(N)CCCN=C(N)N)C(=O)NC(CC(C)C)C(=O)O	13857.9	Standard polar	33892256
Arginyl-arginyl-prolyl-tyrosyl-isoleucyl-leucine,1TMS,isomer #4	CCC(C)C(NC(=O)C(CC1=CC=C(O)C=C1)NC(=O)C1CCCN1C(=O)C(CCCN=C(N)N)NC(=O)C(CCCN=C(N)N)N[Si](C)(C)C)C(=O)NC(CC(C)C)C(=O)O	6775.1	Semi standard non polar	33892256
Arginyl-arginyl-prolyl-tyrosyl-isoleucyl-leucine,1TMS,isomer #4	CCC(C)C(NC(=O)C(CC1=CC=C(O)C=C1)NC(=O)C1CCCN1C(=O)C(CCCN=C(N)N)NC(=O)C(CCCN=C(N)N)N[Si](C)(C)C)C(=O)NC(CC(C)C)C(=O)O	5649.9	Standard non polar	33892256
Arginyl-arginyl-prolyl-tyrosyl-isoleucyl-leucine,1TMS,isomer #4	CCC(C)C(NC(=O)C(CC1=CC=C(O)C=C1)NC(=O)C1CCCN1C(=O)C(CCCN=C(N)N)NC(=O)C(CCCN=C(N)N)N[Si](C)(C)C)C(=O)NC(CC(C)C)C(=O)O	13636.3	Standard polar	33892256
Arginyl-arginyl-prolyl-tyrosyl-isoleucyl-leucine,1TMS,isomer #5	CCC(C)C(NC(=O)C(CC1=CC=C(O)C=C1)NC(=O)C1CCCN1C(=O)C(CCCN=C(N)N)NC(=O)C(N)CCCN=C(N)N[Si](C)(C)C)C(=O)NC(CC(C)C)C(=O)O	6839.7	Semi standard non polar	33892256
Arginyl-arginyl-prolyl-tyrosyl-isoleucyl-leucine,1TMS,isomer #5	CCC(C)C(NC(=O)C(CC1=CC=C(O)C=C1)NC(=O)C1CCCN1C(=O)C(CCCN=C(N)N)NC(=O)C(N)CCCN=C(N)N[Si](C)(C)C)C(=O)NC(CC(C)C)C(=O)O	5632.6	Standard non polar	33892256
Arginyl-arginyl-prolyl-tyrosyl-isoleucyl-leucine,1TMS,isomer #5	CCC(C)C(NC(=O)C(CC1=CC=C(O)C=C1)NC(=O)C1CCCN1C(=O)C(CCCN=C(N)N)NC(=O)C(N)CCCN=C(N)N[Si](C)(C)C)C(=O)NC(CC(C)C)C(=O)O	13857.8	Standard polar	33892256
Arginyl-arginyl-prolyl-tyrosyl-isoleucyl-leucine,1TMS,isomer #6	CCC(C)C(C(=O)NC(CC(C)C)C(=O)O)N(C(=O)C(CC1=CC=C(O)C=C1)NC(=O)C1CCCN1C(=O)C(CCCN=C(N)N)NC(=O)C(N)CCCN=C(N)N)[Si](C)(C)C	6549.1	Semi standard non polar	33892256
Arginyl-arginyl-prolyl-tyrosyl-isoleucyl-leucine,1TMS,isomer #6	CCC(C)C(C(=O)NC(CC(C)C)C(=O)O)N(C(=O)C(CC1=CC=C(O)C=C1)NC(=O)C1CCCN1C(=O)C(CCCN=C(N)N)NC(=O)C(N)CCCN=C(N)N)[Si](C)(C)C	5564.5	Standard non polar	33892256
Arginyl-arginyl-prolyl-tyrosyl-isoleucyl-leucine,1TMS,isomer #6	CCC(C)C(C(=O)NC(CC(C)C)C(=O)O)N(C(=O)C(CC1=CC=C(O)C=C1)NC(=O)C1CCCN1C(=O)C(CCCN=C(N)N)NC(=O)C(N)CCCN=C(N)N)[Si](C)(C)C	13903.1	Standard polar	33892256
Arginyl-arginyl-prolyl-tyrosyl-isoleucyl-leucine,1TMS,isomer #7	CCC(C)C(NC(=O)C(CC1=CC=C(O)C=C1)N(C(=O)C1CCCN1C(=O)C(CCCN=C(N)N)NC(=O)C(N)CCCN=C(N)N)[Si](C)(C)C)C(=O)NC(CC(C)C)C(=O)O	6571.0	Semi standard non polar	33892256
Arginyl-arginyl-prolyl-tyrosyl-isoleucyl-leucine,1TMS,isomer #7	CCC(C)C(NC(=O)C(CC1=CC=C(O)C=C1)N(C(=O)C1CCCN1C(=O)C(CCCN=C(N)N)NC(=O)C(N)CCCN=C(N)N)[Si](C)(C)C)C(=O)NC(CC(C)C)C(=O)O	5591.2	Standard non polar	33892256
Arginyl-arginyl-prolyl-tyrosyl-isoleucyl-leucine,1TMS,isomer #7	CCC(C)C(NC(=O)C(CC1=CC=C(O)C=C1)N(C(=O)C1CCCN1C(=O)C(CCCN=C(N)N)NC(=O)C(N)CCCN=C(N)N)[Si](C)(C)C)C(=O)NC(CC(C)C)C(=O)O	13897.0	Standard polar	33892256
Arginyl-arginyl-prolyl-tyrosyl-isoleucyl-leucine,1TMS,isomer #8	CCC(C)C(NC(=O)C(CC1=CC=C(O)C=C1)NC(=O)C1CCCN1C(=O)C(CCCN=C(N)N)N(C(=O)C(N)CCCN=C(N)N)[Si](C)(C)C)C(=O)NC(CC(C)C)C(=O)O	6517.0	Semi standard non polar	33892256
Arginyl-arginyl-prolyl-tyrosyl-isoleucyl-leucine,1TMS,isomer #8	CCC(C)C(NC(=O)C(CC1=CC=C(O)C=C1)NC(=O)C1CCCN1C(=O)C(CCCN=C(N)N)N(C(=O)C(N)CCCN=C(N)N)[Si](C)(C)C)C(=O)NC(CC(C)C)C(=O)O	5579.4	Standard non polar	33892256
Arginyl-arginyl-prolyl-tyrosyl-isoleucyl-leucine,1TMS,isomer #8	CCC(C)C(NC(=O)C(CC1=CC=C(O)C=C1)NC(=O)C1CCCN1C(=O)C(CCCN=C(N)N)N(C(=O)C(N)CCCN=C(N)N)[Si](C)(C)C)C(=O)NC(CC(C)C)C(=O)O	13862.8	Standard polar	33892256
Arginyl-arginyl-prolyl-tyrosyl-isoleucyl-leucine,1TMS,isomer #9	CCC(C)C(NC(=O)C(CC1=CC=C(O)C=C1)NC(=O)C1CCCN1C(=O)C(CCCN=C(N)N)NC(=O)C(N)CCCN=C(N)N)C(=O)N(C(CC(C)C)C(=O)O)[Si](C)(C)C	6621.3	Semi standard non polar	33892256
Arginyl-arginyl-prolyl-tyrosyl-isoleucyl-leucine,1TMS,isomer #9	CCC(C)C(NC(=O)C(CC1=CC=C(O)C=C1)NC(=O)C1CCCN1C(=O)C(CCCN=C(N)N)NC(=O)C(N)CCCN=C(N)N)C(=O)N(C(CC(C)C)C(=O)O)[Si](C)(C)C	5552.0	Standard non polar	33892256
Arginyl-arginyl-prolyl-tyrosyl-isoleucyl-leucine,1TMS,isomer #9	CCC(C)C(NC(=O)C(CC1=CC=C(O)C=C1)NC(=O)C1CCCN1C(=O)C(CCCN=C(N)N)NC(=O)C(N)CCCN=C(N)N)C(=O)N(C(CC(C)C)C(=O)O)[Si](C)(C)C	13888.6	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 - Arginyl-arginyl-prolyl-tyrosyl-isoleucyl-leucine 10V, Positive-QTOF	splash10-0bt9-1300029030-bfe367c96b26ec6a4255	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Arginyl-arginyl-prolyl-tyrosyl-isoleucyl-leucine 20V, Positive-QTOF	splash10-01p9-7340059000-4692d1601eb2007cee8d	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Arginyl-arginyl-prolyl-tyrosyl-isoleucyl-leucine 40V, Positive-QTOF	splash10-00di-7269001000-00cb841d3453daa427dc	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Arginyl-arginyl-prolyl-tyrosyl-isoleucyl-leucine 10V, Negative-QTOF	splash10-00lr-3900005440-fa6865bca367b6592d9d	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Arginyl-arginyl-prolyl-tyrosyl-isoleucyl-leucine 20V, Negative-QTOF	splash10-001l-5400029200-38fcd722bc182871faee	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Arginyl-arginyl-prolyl-tyrosyl-isoleucyl-leucine 40V, Negative-QTOF	splash10-0006-9801183400-7c41c845c7a9933ac6bd	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	¹H NMR Spectrum (1D, 800 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, 900 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

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

4376897

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

5205782

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 Arginyl-arginyl-prolyl-tyrosyl-isoleucyl-leucine (HMDB0247884)

MOL for HMDB0247884 (Arginyl-arginyl-prolyl-tyrosyl-isoleucyl-leucine)

3D MOL for HMDB0247884 (Arginyl-arginyl-prolyl-tyrosyl-isoleucyl-leucine)

3D SDF for HMDB0247884 (Arginyl-arginyl-prolyl-tyrosyl-isoleucyl-leucine)

3D-SDF for HMDB0247884 (Arginyl-arginyl-prolyl-tyrosyl-isoleucyl-leucine)

PDB for HMDB0247884 (Arginyl-arginyl-prolyl-tyrosyl-isoleucyl-leucine)

3D PDB for HMDB0247884 (Arginyl-arginyl-prolyl-tyrosyl-isoleucyl-leucine)

SMILES for HMDB0247884 (Arginyl-arginyl-prolyl-tyrosyl-isoleucyl-leucine)

INCHI for HMDB0247884 (Arginyl-arginyl-prolyl-tyrosyl-isoleucyl-leucine)

Structure for HMDB0247884 (Arginyl-arginyl-prolyl-tyrosyl-isoleucyl-leucine)

3D Structure for HMDB0247884 (Arginyl-arginyl-prolyl-tyrosyl-isoleucyl-leucine)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Derivatized

MS/MS Spectra

NMR Spectra