Jump To Section:

Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References XML

Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 13:27:28 UTC

Update Date

2021-09-26 23:08:08 UTC

HMDB ID

HMDB0254260

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Lys-ile-pro-tyr-ile-leu

Description

Lys-ile-pro-tyr-ile-leu 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 a small amount of articles have been published on Lys-ile-pro-tyr-ile-leu. This compound has been identified in human blood as reported by (PMID: 31557052 ). Lys-ile-pro-tyr-ile-leu is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Lys-ile-pro-tyr-ile-leu 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


  Mrv1652309112115272D          

 53 54  0  0  0  0            999 V2000
   -3.5360    1.4390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3379    0.6381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5452    0.4093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9508    0.9814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3471   -0.3915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9415   -0.9636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7434   -1.7644    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7342   -0.7347    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3287   -1.3068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1213   -1.0780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5084   -1.4212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5176   -2.4508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1305   -2.1076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7250   -2.6797    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3379   -2.3364    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5544   -0.6203    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9600   -0.0483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1581    0.7525    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1673   -0.2771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4271    0.2949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2290    1.0958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5636    1.3246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7618    2.1254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1673    2.6975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6253    2.4686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8235    1.6678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3655    3.4983    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0308   -1.0780    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5636   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3563   -1.4212    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3655   -2.4508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8969   -3.0819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4610   -3.7823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3399   -3.5841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3989   -2.7613    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0993   -2.3253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0720   -1.5008    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8270   -2.7139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8544   -3.5385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5821   -3.9271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1540   -3.9744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1813   -4.7990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5275   -2.2780    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2552   -2.6666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2825   -3.4912    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9556   -2.2307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6834   -2.6193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3838   -2.1834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1115   -2.5720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8119   -2.1360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5397   -2.5246    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9283   -1.4061    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
 40 42  1  0  0  0  0
 42 43  1  0  0  0  0
 39 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  2  0  0  0  0
 45 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 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
 47 53  1  0  0  0  0
M  END

HMDB0254260
     RDKit          3D
Lys-ile-pro-tyr-ile-leu
116117  0  0  0  0  0  0  0  0999 V2000
   -4.0916    2.9906   -3.1589 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6223    2.7373   -1.7842 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5611    1.6252   -1.6428 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7227    1.7206   -2.5278 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9041    0.2186   -1.4899 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0715    0.3983   -0.2693 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6940    0.5383   -0.3517 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1948    0.4366   -1.5563 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7284    0.7907    0.7288 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2326    0.9084    2.1210 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2468    1.9911    2.3080 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5622    1.7522    2.6211 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5096    2.7575    2.6523 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1687    4.0542    2.3714 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1003    5.0556    2.4003 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8472    4.3217    2.0557 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9120    3.3065    2.0266 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4389    0.2748    0.6460 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7877   -0.3153    0.5740 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1613   -1.4656    0.7477 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8971    0.6564    0.1535 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4268    0.9935   -1.3306 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7042    1.3948   -1.9842 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7650    1.2747   -0.9511 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1900    0.2126   -0.0346 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0420   -0.8937    0.3557 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6564   -1.5030    1.3810 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2506   -1.2805   -0.3643 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5257   -1.2997    0.2801 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8364   -1.3699    1.6530 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9271   -1.4160    2.5076 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2722   -1.3976    2.0807 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2615   -1.7319    3.5330 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.9972   -0.1088    1.9888 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0087    0.5339    0.6243 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8336    1.8064    0.5900 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2853    1.5677    0.8322 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7698    0.6534   -0.1881 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2090   -1.5254   -1.8172 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6430   -1.7766   -2.3331 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4860   -2.8506   -2.2126 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1225   -4.0709   -1.6767 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0633   -0.6607   -1.1153 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2135   -0.0924   -1.0184 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0211   -2.0162   -0.8439 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0938   -2.8863   -0.4229 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4487   -2.3198   -0.2960 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7994   -1.3671    0.7873 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8024   -1.9718    2.1867 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0788   -0.6041    0.5696 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0759   -4.1769   -1.0947 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5044   -4.2526   -2.2206 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6482   -5.3392   -0.5733 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9075    3.4488   -3.8204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7688    2.0960   -3.6979 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2975    3.7740   -3.0715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1454    3.6919   -1.4106 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7373    2.5981   -1.0860 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0077    1.7363   -0.5495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9278    0.8990   -3.2271 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6802    1.8729   -1.9264 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6993    2.6752   -3.1701 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4143   -0.0121   -2.3819 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5995    0.3382    0.5945 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5492    1.9840    0.4958 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6947   -0.0407    2.5018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3836    1.1501    2.7685 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8707    0.7571    2.8643 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5413    2.5785    2.8790 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6111    5.2599    1.5331 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5978    5.3738    1.8341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8993    3.5631    1.7836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0133   -0.9600    0.8797 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8578    1.5830    0.7185 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0474    0.0245   -1.7139 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6554    1.7795   -1.2383 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9460    0.7897   -2.9068 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6159    2.4866   -2.2285 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7795    2.1661   -0.2504 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7249    1.0334   -1.3360 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0589   -2.5615   -0.0481 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4099   -1.2824   -0.3375 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7974   -2.2364    1.5971 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2165   -1.8157    3.9054 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6763   -2.5818    3.6707 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6867    0.6379    2.7576 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0874   -0.3534    2.2051 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9503    0.8033    0.3767 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4644   -0.1679   -0.0872 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4329    2.4118    1.4561 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6566    2.3034   -0.3863 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5802    1.2737    1.8340 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8427    2.5262    0.6214 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5757    1.1120   -1.0983 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7834    0.4499   -0.0397 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7362   -0.7849   -2.4401 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1689   -2.5837   -1.8381 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2063   -0.8357   -2.2581 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5635   -2.0456   -3.4428 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4236   -2.8153   -2.0067 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5838   -2.8386   -3.3350 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0145   -3.9861   -1.0661 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3632   -4.7222   -1.1799 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4211   -4.7100   -2.5752 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0450   -2.4674   -0.9580 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8276   -3.1119    0.7522 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7521   -1.8908   -1.3016 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1577   -3.2104   -0.1749 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0056   -0.5552    0.9391 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7470   -2.1520    2.4408 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4609   -2.8316    2.2804 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1594   -1.1338    2.8393 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3301   -0.5986   -0.5245 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9524    0.4653    0.9227 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8964   -1.0386    1.1413 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3480   -5.5977    0.3893 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
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 14 16  1  0
 16 17  2  0
  9 18  1  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 26 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 30 32  1  0
 32 33  1  0
 32 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 28 39  1  0
 39 40  1  0
 39 41  1  0
 41 42  1  0
  5 43  1  0
 43 44  2  0
 43 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 48 50  1  0
 46 51  1  0
 51 52  2  0
 51 53  1  0
 17 11  1  0
 25 21  1  0
  1 54  1  0
  1 55  1  0
  1 56  1  0
  2 57  1  0
  2 58  1  0
  3 59  1  0
  4 60  1  0
  4 61  1  0
  4 62  1  0
  5 63  1  0
  6 64  1  0
  9 65  1  0
 10 66  1  0
 10 67  1  0
 12 68  1  0
 13 69  1  0
 15 70  1  0
 16 71  1  0
 17 72  1  0
 18 73  1  0
 21 74  1  0
 22 75  1  0
 22 76  1  0
 23 77  1  0
 23 78  1  0
 24 79  1  0
 24 80  1  0
 28 81  1  0
 29 82  1  0
 32 83  1  0
 33 84  1  0
 33 85  1  0
 34 86  1  0
 34 87  1  0
 35 88  1  0
 35 89  1  0
 36 90  1  0
 36 91  1  0
 37 92  1  0
 37 93  1  0
 38 94  1  0
 38 95  1  0
 39 96  1  0
 40 97  1  0
 40 98  1  0
 40 99  1  0
 41100  1  0
 41101  1  0
 42102  1  0
 42103  1  0
 42104  1  0
 45105  1  0
 46106  1  0
 47107  1  0
 47108  1  0
 48109  1  0
 49110  1  0
 49111  1  0
 49112  1  0
 50113  1  0
 50114  1  0
 50115  1  0
 53116  1  0
M  END


  Mrv1652309112115272D          

 53 54  0  0  0  0            999 V2000
   -3.5360    1.4390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3379    0.6381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5452    0.4093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9508    0.9814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3471   -0.3915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9415   -0.9636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7434   -1.7644    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7342   -0.7347    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3287   -1.3068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1213   -1.0780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5084   -1.4212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5176   -2.4508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1305   -2.1076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7250   -2.6797    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3379   -2.3364    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5544   -0.6203    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9600   -0.0483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1581    0.7525    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1673   -0.2771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4271    0.2949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2290    1.0958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5636    1.3246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7618    2.1254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1673    2.6975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6253    2.4686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8235    1.6678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3655    3.4983    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0308   -1.0780    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5636   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3563   -1.4212    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3655   -2.4508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8969   -3.0819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4610   -3.7823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3399   -3.5841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3989   -2.7613    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0993   -2.3253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0720   -1.5008    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8270   -2.7139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8544   -3.5385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5821   -3.9271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1540   -3.9744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1813   -4.7990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5275   -2.2780    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2552   -2.6666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2825   -3.4912    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9556   -2.2307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6834   -2.6193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3838   -2.1834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1115   -2.5720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8119   -2.1360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5397   -2.5246    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9283   -1.4061    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
 40 42  1  0  0  0  0
 42 43  1  0  0  0  0
 39 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  2  0  0  0  0
 45 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 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
 47 53  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0254260

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C38H63N7O8/c1-7-23(5)31(36(50)42-29(38(52)53)20-22(3)4)43-34(48)28(21-25-14-16-26(46)17-15-25)41-35(49)30-13-11-19-45(30)37(51)32(24(6)8-2)44-33(47)27(40)12-9-10-18-39/h14-17,22-24,27-32,46H,7-13,18-21,39-40H2,1-6H3,(H,41,49)(H,42,50)(H,43,48)(H,44,47)(H,52,53)

> <INCHI_KEY>
RZMLVIHXZGQADB-UHFFFAOYSA-N

> <FORMULA>
C38H63N7O8

> <MOLECULAR_WEIGHT>
745.963

> <EXACT_MASS>
745.473812017

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
116

> <JCHEM_AVERAGE_POLARIZABILITY>
80.73073063728978

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-{2-[2-({1-[2-(2,6-diaminohexanamido)-3-methylpentanoyl]pyrrolidin-2-yl}formamido)-3-(4-hydroxyphenyl)propanamido]-3-methylpentanamido}-4-methylpentanoic acid

> <ALOGPS_LOGP>
-0.08

> <JCHEM_LOGP>
-0.3073447332697528

> <ALOGPS_LOGS>
-4.60

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
9.442416181207097

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.722832882402102

> <JCHEM_PKA_STRONGEST_BASIC>
10.279656047032326

> <JCHEM_POLAR_SURFACE_AREA>
246.28000000000003

> <JCHEM_REFRACTIVITY>
199.45230000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
22

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.89e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-{2-[2-({1-[2-(2,6-diaminohexanamido)-3-methylpentanoyl]pyrrolidin-2-yl}formamido)-3-(4-hydroxyphenyl)propanamido]-3-methylpentanamido}-4-methylpentanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0254260
     RDKit          3D
Lys-ile-pro-tyr-ile-leu
116117  0  0  0  0  0  0  0  0999 V2000
   -4.0916    2.9906   -3.1589 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6223    2.7373   -1.7842 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5611    1.6252   -1.6428 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7227    1.7206   -2.5278 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9041    0.2186   -1.4899 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0715    0.3983   -0.2693 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6940    0.5383   -0.3517 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1948    0.4366   -1.5563 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7284    0.7907    0.7288 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2326    0.9084    2.1210 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2468    1.9911    2.3080 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5622    1.7522    2.6211 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5096    2.7575    2.6523 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1687    4.0542    2.3714 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1003    5.0556    2.4003 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8472    4.3217    2.0557 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9120    3.3065    2.0266 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4389    0.2748    0.6460 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7877   -0.3153    0.5740 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1613   -1.4656    0.7477 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8971    0.6564    0.1535 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4268    0.9935   -1.3306 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7042    1.3948   -1.9842 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7650    1.2747   -0.9511 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1900    0.2126   -0.0346 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0420   -0.8937    0.3557 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6564   -1.5030    1.3810 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2506   -1.2805   -0.3643 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5257   -1.2997    0.2801 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8364   -1.3699    1.6530 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9271   -1.4160    2.5076 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2722   -1.3976    2.0807 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2615   -1.7319    3.5330 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.9972   -0.1088    1.9888 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0087    0.5339    0.6243 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8336    1.8064    0.5900 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2853    1.5677    0.8322 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7698    0.6534   -0.1881 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2090   -1.5254   -1.8172 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6430   -1.7766   -2.3331 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4860   -2.8506   -2.2126 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1225   -4.0709   -1.6767 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0633   -0.6607   -1.1153 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2135   -0.0924   -1.0184 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0211   -2.0162   -0.8439 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0938   -2.8863   -0.4229 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4487   -2.3198   -0.2960 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7994   -1.3671    0.7873 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8024   -1.9718    2.1867 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0788   -0.6041    0.5696 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0759   -4.1769   -1.0947 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5044   -4.2526   -2.2206 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6482   -5.3392   -0.5733 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9075    3.4488   -3.8204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7688    2.0960   -3.6979 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2975    3.7740   -3.0715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1454    3.6919   -1.4106 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7373    2.5981   -1.0860 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0077    1.7363   -0.5495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9278    0.8990   -3.2271 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6802    1.8729   -1.9264 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6993    2.6752   -3.1701 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4143   -0.0121   -2.3819 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5995    0.3382    0.5945 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5492    1.9840    0.4958 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6947   -0.0407    2.5018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3836    1.1501    2.7685 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8707    0.7571    2.8643 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5413    2.5785    2.8790 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6111    5.2599    1.5331 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5978    5.3738    1.8341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8993    3.5631    1.7836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0133   -0.9600    0.8797 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8578    1.5830    0.7185 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0474    0.0245   -1.7139 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6554    1.7795   -1.2383 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9460    0.7897   -2.9068 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6159    2.4866   -2.2285 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7795    2.1661   -0.2504 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7249    1.0334   -1.3360 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0589   -2.5615   -0.0481 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4099   -1.2824   -0.3375 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7974   -2.2364    1.5971 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2165   -1.8157    3.9054 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6763   -2.5818    3.6707 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6867    0.6379    2.7576 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0874   -0.3534    2.2051 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9503    0.8033    0.3767 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4644   -0.1679   -0.0872 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4329    2.4118    1.4561 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6566    2.3034   -0.3863 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5802    1.2737    1.8340 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8427    2.5262    0.6214 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5757    1.1120   -1.0983 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7834    0.4499   -0.0397 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7362   -0.7849   -2.4401 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1689   -2.5837   -1.8381 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2063   -0.8357   -2.2581 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5635   -2.0456   -3.4428 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4236   -2.8153   -2.0067 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5838   -2.8386   -3.3350 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0145   -3.9861   -1.0661 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3632   -4.7222   -1.1799 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4211   -4.7100   -2.5752 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0450   -2.4674   -0.9580 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8276   -3.1119    0.7522 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7521   -1.8908   -1.3016 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1577   -3.2104   -0.1749 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0056   -0.5552    0.9391 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7470   -2.1520    2.4408 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4609   -2.8316    2.2804 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1594   -1.1338    2.8393 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3301   -0.5986   -0.5245 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9524    0.4653    0.9227 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8964   -1.0386    1.1413 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3480   -5.5977    0.3893 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
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 14 16  1  0
 16 17  2  0
  9 18  1  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 26 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 30 32  1  0
 32 33  1  0
 32 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 28 39  1  0
 39 40  1  0
 39 41  1  0
 41 42  1  0
  5 43  1  0
 43 44  2  0
 43 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 48 50  1  0
 46 51  1  0
 51 52  2  0
 51 53  1  0
 17 11  1  0
 25 21  1  0
  1 54  1  0
  1 55  1  0
  1 56  1  0
  2 57  1  0
  2 58  1  0
  3 59  1  0
  4 60  1  0
  4 61  1  0
  4 62  1  0
  5 63  1  0
  6 64  1  0
  9 65  1  0
 10 66  1  0
 10 67  1  0
 12 68  1  0
 13 69  1  0
 15 70  1  0
 16 71  1  0
 17 72  1  0
 18 73  1  0
 21 74  1  0
 22 75  1  0
 22 76  1  0
 23 77  1  0
 23 78  1  0
 24 79  1  0
 24 80  1  0
 28 81  1  0
 29 82  1  0
 32 83  1  0
 33 84  1  0
 33 85  1  0
 34 86  1  0
 34 87  1  0
 35 88  1  0
 35 89  1  0
 36 90  1  0
 36 91  1  0
 37 92  1  0
 37 93  1  0
 38 94  1  0
 38 95  1  0
 39 96  1  0
 40 97  1  0
 40 98  1  0
 40 99  1  0
 41100  1  0
 41101  1  0
 42102  1  0
 42103  1  0
 42104  1  0
 45105  1  0
 46106  1  0
 47107  1  0
 47108  1  0
 48109  1  0
 49110  1  0
 49111  1  0
 49112  1  0
 50113  1  0
 50114  1  0
 50115  1  0
 53116  1  0
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      -6.601   2.686   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -6.231   1.191   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -4.751   0.764   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -3.641   1.832   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -4.381  -0.731   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -5.491  -1.799   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      -5.121  -3.294   0.000  0.00  0.00           O+0
HETATM    8  N   UNK     0      -6.970  -1.372   0.000  0.00  0.00           N+0
HETATM    9  C   UNK     0      -8.080  -2.439   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -9.560  -2.012   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0     -10.669  -3.080   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0     -12.149  -2.653   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0     -10.300  -4.575   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -7.710  -3.934   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      -8.820  -5.002   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0      -6.231  -4.361   0.000  0.00  0.00           O+0
HETATM   17  N   UNK     0      -2.902  -1.158   0.000  0.00  0.00           N+0
HETATM   18  C   UNK     0      -1.792  -0.090   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      -2.162   1.405   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0      -0.312  -0.517   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       0.797   0.551   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       0.427   2.045   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -1.052   2.473   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -1.422   3.967   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -0.312   5.035   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       1.167   4.608   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       1.537   3.113   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      -0.682   6.530   0.000  0.00  0.00           O+0
HETATM   29  N   UNK     0       0.058  -2.012   0.000  0.00  0.00           N+0
HETATM   30  C   UNK     0      -1.052  -3.080   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      -2.532  -2.653   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0      -0.682  -4.575   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -1.674  -5.753   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -0.860  -7.060   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       0.634  -6.690   0.000  0.00  0.00           C+0
HETATM   36  N   UNK     0       0.745  -5.154   0.000  0.00  0.00           N+0
HETATM   37  C   UNK     0       2.052  -4.341   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0       2.001  -2.801   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0       3.410  -5.066   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       3.461  -6.605   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       4.820  -7.331   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       2.154  -7.419   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       2.205  -8.958   0.000  0.00  0.00           C+0
HETATM   44  N   UNK     0       4.718  -4.252   0.000  0.00  0.00           N+0
HETATM   45  C   UNK     0       6.076  -4.978   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0       6.127  -6.517   0.000  0.00  0.00           O+0
HETATM   47  C   UNK     0       7.384  -4.164   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0       8.742  -4.889   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      10.050  -4.076   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      11.408  -4.801   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      12.716  -3.987   0.000  0.00  0.00           C+0
HETATM   52  N   UNK     0      14.074  -4.713   0.000  0.00  0.00           N+0
HETATM   53  N   UNK     0       7.333  -2.625   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   44                                                  
CONECT   40   39   41   42                                                  
CONECT   41   40                                                            
CONECT   42   40   43                                                       
CONECT   43   42                                                            
CONECT   44   39   45                                                       
CONECT   45   44   46   47                                                  
CONECT   46   45                                                            
CONECT   47   45   48   53                                                  
CONECT   48   47   49                                                       
CONECT   49   48   50                                                       
CONECT   50   49   51                                                       
CONECT   51   50   52                                                       
CONECT   52   51                                                            
CONECT   53   47                                                            
MASTER        0    0    0    0    0    0    0    0   53    0  108    0
END

COMPND    HMDB0254260
HETATM    1  C1  UNL     1      -4.092   2.991  -3.159  1.00  0.00           C  
HETATM    2  C2  UNL     1      -4.622   2.737  -1.784  1.00  0.00           C  
HETATM    3  C3  UNL     1      -5.561   1.625  -1.643  1.00  0.00           C  
HETATM    4  C4  UNL     1      -6.723   1.721  -2.528  1.00  0.00           C  
HETATM    5  C5  UNL     1      -4.904   0.219  -1.490  1.00  0.00           C  
HETATM    6  N1  UNL     1      -4.071   0.398  -0.269  1.00  0.00           N  
HETATM    7  C6  UNL     1      -2.694   0.538  -0.352  1.00  0.00           C  
HETATM    8  O1  UNL     1      -2.195   0.437  -1.556  1.00  0.00           O  
HETATM    9  C7  UNL     1      -1.728   0.791   0.729  1.00  0.00           C  
HETATM   10  C8  UNL     1      -2.233   0.908   2.121  1.00  0.00           C  
HETATM   11  C9  UNL     1      -3.247   1.991   2.308  1.00  0.00           C  
HETATM   12  C10 UNL     1      -4.562   1.752   2.621  1.00  0.00           C  
HETATM   13  C11 UNL     1      -5.510   2.757   2.652  1.00  0.00           C  
HETATM   14  C12 UNL     1      -5.169   4.054   2.371  1.00  0.00           C  
HETATM   15  O2  UNL     1      -6.100   5.056   2.400  1.00  0.00           O  
HETATM   16  C13 UNL     1      -3.847   4.322   2.056  1.00  0.00           C  
HETATM   17  C14 UNL     1      -2.912   3.306   2.027  1.00  0.00           C  
HETATM   18  N2  UNL     1      -0.439   0.275   0.646  1.00  0.00           N  
HETATM   19  C15 UNL     1       0.788  -0.315   0.574  1.00  0.00           C  
HETATM   20  O3  UNL     1       1.161  -1.466   0.748  1.00  0.00           O  
HETATM   21  C16 UNL     1       1.897   0.656   0.153  1.00  0.00           C  
HETATM   22  C17 UNL     1       1.427   0.994  -1.331  1.00  0.00           C  
HETATM   23  C18 UNL     1       2.704   1.395  -1.984  1.00  0.00           C  
HETATM   24  C19 UNL     1       3.765   1.275  -0.951  1.00  0.00           C  
HETATM   25  N3  UNL     1       3.190   0.213  -0.035  1.00  0.00           N  
HETATM   26  C20 UNL     1       4.042  -0.894   0.356  1.00  0.00           C  
HETATM   27  O4  UNL     1       3.656  -1.503   1.381  1.00  0.00           O  
HETATM   28  C21 UNL     1       5.251  -1.281  -0.364  1.00  0.00           C  
HETATM   29  N4  UNL     1       6.526  -1.300   0.280  1.00  0.00           N  
HETATM   30  C22 UNL     1       6.836  -1.370   1.653  1.00  0.00           C  
HETATM   31  O5  UNL     1       5.927  -1.416   2.508  1.00  0.00           O  
HETATM   32  C23 UNL     1       8.272  -1.398   2.081  1.00  0.00           C  
HETATM   33  N5  UNL     1       8.262  -1.732   3.533  1.00  0.00           N  
HETATM   34  C24 UNL     1       8.997  -0.109   1.989  1.00  0.00           C  
HETATM   35  C25 UNL     1       9.009   0.534   0.624  1.00  0.00           C  
HETATM   36  C26 UNL     1       9.834   1.806   0.590  1.00  0.00           C  
HETATM   37  C27 UNL     1      11.285   1.568   0.832  1.00  0.00           C  
HETATM   38  N6  UNL     1      11.770   0.653  -0.188  1.00  0.00           N  
HETATM   39  C28 UNL     1       5.209  -1.525  -1.817  1.00  0.00           C  
HETATM   40  C29 UNL     1       6.643  -1.777  -2.333  1.00  0.00           C  
HETATM   41  C30 UNL     1       4.486  -2.851  -2.213  1.00  0.00           C  
HETATM   42  C31 UNL     1       5.123  -4.071  -1.677  1.00  0.00           C  
HETATM   43  C32 UNL     1      -6.063  -0.661  -1.115  1.00  0.00           C  
HETATM   44  O6  UNL     1      -7.213  -0.092  -1.018  1.00  0.00           O  
HETATM   45  N7  UNL     1      -6.021  -2.016  -0.844  1.00  0.00           N  
HETATM   46  C33 UNL     1      -7.094  -2.886  -0.423  1.00  0.00           C  
HETATM   47  C34 UNL     1      -8.449  -2.320  -0.296  1.00  0.00           C  
HETATM   48  C35 UNL     1      -8.799  -1.367   0.787  1.00  0.00           C  
HETATM   49  C36 UNL     1      -8.802  -1.972   2.187  1.00  0.00           C  
HETATM   50  C37 UNL     1     -10.079  -0.604   0.570  1.00  0.00           C  
HETATM   51  C38 UNL     1      -7.076  -4.177  -1.095  1.00  0.00           C  
HETATM   52  O7  UNL     1      -6.504  -4.253  -2.221  1.00  0.00           O  
HETATM   53  O8  UNL     1      -7.648  -5.339  -0.573  1.00  0.00           O  
HETATM   54  H1  UNL     1      -4.908   3.449  -3.820  1.00  0.00           H  
HETATM   55  H2  UNL     1      -3.769   2.096  -3.698  1.00  0.00           H  
HETATM   56  H3  UNL     1      -3.297   3.774  -3.071  1.00  0.00           H  
HETATM   57  H4  UNL     1      -5.145   3.692  -1.411  1.00  0.00           H  
HETATM   58  H5  UNL     1      -3.737   2.598  -1.086  1.00  0.00           H  
HETATM   59  H6  UNL     1      -6.008   1.736  -0.550  1.00  0.00           H  
HETATM   60  H7  UNL     1      -6.928   0.899  -3.227  1.00  0.00           H  
HETATM   61  H8  UNL     1      -7.680   1.873  -1.926  1.00  0.00           H  
HETATM   62  H9  UNL     1      -6.699   2.675  -3.170  1.00  0.00           H  
HETATM   63  H10 UNL     1      -4.414  -0.012  -2.382  1.00  0.00           H  
HETATM   64  H11 UNL     1      -4.600   0.338   0.594  1.00  0.00           H  
HETATM   65  H12 UNL     1      -1.549   1.984   0.496  1.00  0.00           H  
HETATM   66  H13 UNL     1      -2.695  -0.041   2.502  1.00  0.00           H  
HETATM   67  H14 UNL     1      -1.384   1.150   2.768  1.00  0.00           H  
HETATM   68  H15 UNL     1      -4.871   0.757   2.864  1.00  0.00           H  
HETATM   69  H16 UNL     1      -6.541   2.579   2.879  1.00  0.00           H  
HETATM   70  H17 UNL     1      -6.611   5.260   1.533  1.00  0.00           H  
HETATM   71  H18 UNL     1      -3.598   5.374   1.834  1.00  0.00           H  
HETATM   72  H19 UNL     1      -1.899   3.563   1.784  1.00  0.00           H  
HETATM   73  H20 UNL     1      -1.013  -0.960   0.880  1.00  0.00           H  
HETATM   74  H21 UNL     1       1.858   1.583   0.719  1.00  0.00           H  
HETATM   75  H22 UNL     1       1.047   0.025  -1.714  1.00  0.00           H  
HETATM   76  H23 UNL     1       0.655   1.779  -1.238  1.00  0.00           H  
HETATM   77  H24 UNL     1       2.946   0.790  -2.907  1.00  0.00           H  
HETATM   78  H25 UNL     1       2.616   2.487  -2.229  1.00  0.00           H  
HETATM   79  H26 UNL     1       3.780   2.166  -0.250  1.00  0.00           H  
HETATM   80  H27 UNL     1       4.725   1.033  -1.336  1.00  0.00           H  
HETATM   81  H28 UNL     1       5.059  -2.562  -0.048  1.00  0.00           H  
HETATM   82  H29 UNL     1       7.410  -1.282  -0.338  1.00  0.00           H  
HETATM   83  H30 UNL     1       8.797  -2.236   1.597  1.00  0.00           H  
HETATM   84  H31 UNL     1       9.216  -1.816   3.905  1.00  0.00           H  
HETATM   85  H32 UNL     1       7.676  -2.582   3.671  1.00  0.00           H  
HETATM   86  H33 UNL     1       8.687   0.638   2.758  1.00  0.00           H  
HETATM   87  H34 UNL     1      10.087  -0.353   2.205  1.00  0.00           H  
HETATM   88  H35 UNL     1       7.950   0.803   0.377  1.00  0.00           H  
HETATM   89  H36 UNL     1       9.464  -0.168  -0.087  1.00  0.00           H  
HETATM   90  H37 UNL     1       9.433   2.412   1.456  1.00  0.00           H  
HETATM   91  H38 UNL     1       9.657   2.303  -0.386  1.00  0.00           H  
HETATM   92  H39 UNL     1      11.580   1.274   1.834  1.00  0.00           H  
HETATM   93  H40 UNL     1      11.843   2.526   0.621  1.00  0.00           H  
HETATM   94  H41 UNL     1      11.576   1.112  -1.098  1.00  0.00           H  
HETATM   95  H42 UNL     1      12.783   0.450  -0.040  1.00  0.00           H  
HETATM   96  H43 UNL     1       4.736  -0.785  -2.440  1.00  0.00           H  
HETATM   97  H44 UNL     1       7.169  -2.584  -1.838  1.00  0.00           H  
HETATM   98  H45 UNL     1       7.206  -0.836  -2.258  1.00  0.00           H  
HETATM   99  H46 UNL     1       6.563  -2.046  -3.443  1.00  0.00           H  
HETATM  100  H47 UNL     1       3.424  -2.815  -2.007  1.00  0.00           H  
HETATM  101  H48 UNL     1       4.584  -2.839  -3.335  1.00  0.00           H  
HETATM  102  H49 UNL     1       6.015  -3.986  -1.066  1.00  0.00           H  
HETATM  103  H50 UNL     1       4.363  -4.722  -1.180  1.00  0.00           H  
HETATM  104  H51 UNL     1       5.421  -4.710  -2.575  1.00  0.00           H  
HETATM  105  H52 UNL     1      -5.045  -2.467  -0.958  1.00  0.00           H  
HETATM  106  H53 UNL     1      -6.828  -3.112   0.752  1.00  0.00           H  
HETATM  107  H54 UNL     1      -8.752  -1.891  -1.302  1.00  0.00           H  
HETATM  108  H55 UNL     1      -9.158  -3.210  -0.175  1.00  0.00           H  
HETATM  109  H56 UNL     1      -8.006  -0.555   0.939  1.00  0.00           H  
HETATM  110  H57 UNL     1      -7.747  -2.152   2.441  1.00  0.00           H  
HETATM  111  H58 UNL     1      -9.461  -2.832   2.280  1.00  0.00           H  
HETATM  112  H59 UNL     1      -9.159  -1.134   2.839  1.00  0.00           H  
HETATM  113  H60 UNL     1     -10.330  -0.599  -0.525  1.00  0.00           H  
HETATM  114  H61 UNL     1      -9.952   0.465   0.923  1.00  0.00           H  
HETATM  115  H62 UNL     1     -10.896  -1.039   1.141  1.00  0.00           H  
HETATM  116  H63 UNL     1      -7.348  -5.598   0.389  1.00  0.00           H  
CONECT    1    2   54   55   56
CONECT    2    3   57   58
CONECT    3    4    5   59
CONECT    4   60   61   62
CONECT    5    6   43   63
CONECT    6    7   64
CONECT    7    8    8    9
CONECT    9   10   18   65
CONECT   10   11   66   67
CONECT   11   12   12   17
CONECT   12   13   68
CONECT   13   14   14   69
CONECT   14   15   16
CONECT   15   70
CONECT   16   17   17   71
CONECT   17   72
CONECT   18   19   73
CONECT   19   20   20   21
CONECT   21   22   25   74
CONECT   22   23   75   76
CONECT   23   24   77   78
CONECT   24   25   79   80
CONECT   25   26
CONECT   26   27   27   28
CONECT   28   29   39   81
CONECT   29   30   82
CONECT   30   31   31   32
CONECT   32   33   34   83
CONECT   33   84   85
CONECT   34   35   86   87
CONECT   35   36   88   89
CONECT   36   37   90   91
CONECT   37   38   92   93
CONECT   38   94   95
CONECT   39   40   41   96
CONECT   40   97   98   99
CONECT   41   42  100  101
CONECT   42  102  103  104
CONECT   43   44   44   45
CONECT   45   46  105
CONECT   46   47   51  106
CONECT   47   48  107  108
CONECT   48   49   50  109
CONECT   49  110  111  112
CONECT   50  113  114  115
CONECT   51   52   52   53
CONECT   53  116
END

HMDB0254260
     RDKit          3D
Lys-ile-pro-tyr-ile-leu
116117  0  0  0  0  0  0  0  0999 V2000
   -4.0916    2.9906   -3.1589 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6223    2.7373   -1.7842 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5611    1.6252   -1.6428 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7227    1.7206   -2.5278 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9041    0.2186   -1.4899 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0715    0.3983   -0.2693 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6940    0.5383   -0.3517 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1948    0.4366   -1.5563 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7284    0.7907    0.7288 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2326    0.9084    2.1210 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2468    1.9911    2.3080 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5622    1.7522    2.6211 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5096    2.7575    2.6523 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1687    4.0542    2.3714 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1003    5.0556    2.4003 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8472    4.3217    2.0557 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9120    3.3065    2.0266 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4389    0.2748    0.6460 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7877   -0.3153    0.5740 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1613   -1.4656    0.7477 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8971    0.6564    0.1535 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4268    0.9935   -1.3306 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7042    1.3948   -1.9842 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7650    1.2747   -0.9511 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1900    0.2126   -0.0346 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0420   -0.8937    0.3557 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6564   -1.5030    1.3810 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2506   -1.2805   -0.3643 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5257   -1.2997    0.2801 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8364   -1.3699    1.6530 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9271   -1.4160    2.5076 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2722   -1.3976    2.0807 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2615   -1.7319    3.5330 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.9972   -0.1088    1.9888 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0087    0.5339    0.6243 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8336    1.8064    0.5900 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2853    1.5677    0.8322 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7698    0.6534   -0.1881 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2090   -1.5254   -1.8172 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6430   -1.7766   -2.3331 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4860   -2.8506   -2.2126 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1225   -4.0709   -1.6767 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0633   -0.6607   -1.1153 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2135   -0.0924   -1.0184 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0211   -2.0162   -0.8439 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0938   -2.8863   -0.4229 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4487   -2.3198   -0.2960 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7994   -1.3671    0.7873 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8024   -1.9718    2.1867 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0788   -0.6041    0.5696 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0759   -4.1769   -1.0947 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5044   -4.2526   -2.2206 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6482   -5.3392   -0.5733 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9075    3.4488   -3.8204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7688    2.0960   -3.6979 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2975    3.7740   -3.0715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1454    3.6919   -1.4106 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7373    2.5981   -1.0860 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0077    1.7363   -0.5495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9278    0.8990   -3.2271 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6802    1.8729   -1.9264 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6993    2.6752   -3.1701 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4143   -0.0121   -2.3819 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5995    0.3382    0.5945 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5492    1.9840    0.4958 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6947   -0.0407    2.5018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3836    1.1501    2.7685 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8707    0.7571    2.8643 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5413    2.5785    2.8790 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6111    5.2599    1.5331 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5978    5.3738    1.8341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8993    3.5631    1.7836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0133   -0.9600    0.8797 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8578    1.5830    0.7185 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0474    0.0245   -1.7139 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6554    1.7795   -1.2383 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9460    0.7897   -2.9068 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6159    2.4866   -2.2285 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7795    2.1661   -0.2504 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7249    1.0334   -1.3360 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0589   -2.5615   -0.0481 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4099   -1.2824   -0.3375 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7974   -2.2364    1.5971 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2165   -1.8157    3.9054 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6763   -2.5818    3.6707 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6867    0.6379    2.7576 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0874   -0.3534    2.2051 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9503    0.8033    0.3767 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4644   -0.1679   -0.0872 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4329    2.4118    1.4561 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6566    2.3034   -0.3863 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5802    1.2737    1.8340 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8427    2.5262    0.6214 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5757    1.1120   -1.0983 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7834    0.4499   -0.0397 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7362   -0.7849   -2.4401 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1689   -2.5837   -1.8381 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2063   -0.8357   -2.2581 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5635   -2.0456   -3.4428 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4236   -2.8153   -2.0067 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5838   -2.8386   -3.3350 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0145   -3.9861   -1.0661 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3632   -4.7222   -1.1799 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4211   -4.7100   -2.5752 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0450   -2.4674   -0.9580 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8276   -3.1119    0.7522 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7521   -1.8908   -1.3016 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1577   -3.2104   -0.1749 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0056   -0.5552    0.9391 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7470   -2.1520    2.4408 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4609   -2.8316    2.2804 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1594   -1.1338    2.8393 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3301   -0.5986   -0.5245 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9524    0.4653    0.9227 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8964   -1.0386    1.1413 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3480   -5.5977    0.3893 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
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 14 16  1  0
 16 17  2  0
  9 18  1  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 26 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 30 32  1  0
 32 33  1  0
 32 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 28 39  1  0
 39 40  1  0
 39 41  1  0
 41 42  1  0
  5 43  1  0
 43 44  2  0
 43 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 48 50  1  0
 46 51  1  0
 51 52  2  0
 51 53  1  0
 17 11  1  0
 25 21  1  0
  1 54  1  0
  1 55  1  0
  1 56  1  0
  2 57  1  0
  2 58  1  0
  3 59  1  0
  4 60  1  0
  4 61  1  0
  4 62  1  0
  5 63  1  0
  6 64  1  0
  9 65  1  0
 10 66  1  0
 10 67  1  0
 12 68  1  0
 13 69  1  0
 15 70  1  0
 16 71  1  0
 17 72  1  0
 18 73  1  0
 21 74  1  0
 22 75  1  0
 22 76  1  0
 23 77  1  0
 23 78  1  0
 24 79  1  0
 24 80  1  0
 28 81  1  0
 29 82  1  0
 32 83  1  0
 33 84  1  0
 33 85  1  0
 34 86  1  0
 34 87  1  0
 35 88  1  0
 35 89  1  0
 36 90  1  0
 36 91  1  0
 37 92  1  0
 37 93  1  0
 38 94  1  0
 38 95  1  0
 39 96  1  0
 40 97  1  0
 40 98  1  0
 40 99  1  0
 41100  1  0
 41101  1  0
 42102  1  0
 42103  1  0
 42104  1  0
 45105  1  0
 46106  1  0
 47107  1  0
 47108  1  0
 48109  1  0
 49110  1  0
 49111  1  0
 49112  1  0
 50113  1  0
 50114  1  0
 50115  1  0
 53116  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₃₈H₆₃N₇O₈

Average Molecular Weight

745.963

Monoisotopic Molecular Weight

745.473812017

IUPAC Name

2-{2-[2-({1-[2-(2,6-diaminohexanamido)-3-methylpentanoyl]pyrrolidin-2-yl}formamido)-3-(4-hydroxyphenyl)propanamido]-3-methylpentanamido}-4-methylpentanoic acid

Traditional Name

2-{2-[2-({1-[2-(2,6-diaminohexanamido)-3-methylpentanoyl]pyrrolidin-2-yl}formamido)-3-(4-hydroxyphenyl)propanamido]-3-methylpentanamido}-4-methylpentanoic acid

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C38H63N7O8/c1-7-23(5)31(36(50)42-29(38(52)53)20-22(3)4)43-34(48)28(21-25-14-16-26(46)17-15-25)41-35(49)30-13-11-19-45(30)37(51)32(24(6)8-2)44-33(47)27(40)12-9-10-18-39/h14-17,22-24,27-32,46H,7-13,18-21,39-40H2,1-6H3,(H,41,49)(H,42,50)(H,43,48)(H,44,47)(H,52,53)

InChI Key

RZMLVIHXZGQADB-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
N-acylpyrrolidine
Pyrrolidine carboxylic acid or derivatives
Pyrrolidine-2-carboxamide
Phenol
1-hydroxy-2-unsubstituted benzenoid
Fatty amide
N-acyl-amine
Monocyclic benzene moiety
Fatty acyl
Benzenoid
Tertiary carboxylic acid amide
Pyrrolidine
Carboxamide group
Amino acid or derivatives
Amino acid
Secondary carboxylic acid amide
Carboxylic acid
Monocarboxylic acid or derivatives
Azacycle
Organoheterocyclic compound
Organic nitrogen compound
Primary aliphatic amine
Organonitrogen compound
Carbonyl group
Organooxygen compound
Primary amine
Hydrocarbon derivative
Amine
Organic oxide
Organic oxygen 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	-0.08	ALOGPS
logP	-0.31	ChemAxon
logS	-4.6	ALOGPS
pKa (Strongest Acidic)	3.72	ChemAxon
pKa (Strongest Basic)	10.28	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	8	ChemAxon
Polar Surface Area	246.28 Å²	ChemAxon
Rotatable Bond Count	22	ChemAxon
Refractivity	199.45 m³·mol⁻¹	ChemAxon
Polarizability	80.73 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]+	263.403	30932474
DeepCCS	[M-H]-	261.578	30932474
DeepCCS	[M-2H]-	294.819	30932474
DeepCCS	[M+Na]+	269.009	30932474
AllCCS	[M+H]+	274.4	32859911
AllCCS	[M+H-H2O]+	274.4	32859911
AllCCS	[M+NH4]+	274.4	32859911
AllCCS	[M+Na]+	274.3	32859911
AllCCS	[M-H]-	258.0	32859911
AllCCS	[M+Na-2H]-	262.5	32859911
AllCCS	[M+HCOO]-	267.6	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Predicted by Siyang on May 30, 2022	14.2414 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	4.94 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	2465.6 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	126.9 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	225.4 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	148.8 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	144.7 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	489.6 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	476.8 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	847.7 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	1082.2 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	626.6 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	1555.2 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	314.6 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	380.1 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	238.2 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	548.8 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	23.1 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Lys-ile-pro-tyr-ile-leu	CCC(C)C(NC(=O)C(CC1=CC=C(O)C=C1)NC(=O)C1CCCN1C(=O)C(NC(=O)C(N)CCCCN)C(C)CC)C(=O)NC(CC(C)C)C(O)=O	5318.3	Standard polar	33892256
Lys-ile-pro-tyr-ile-leu	CCC(C)C(NC(=O)C(CC1=CC=C(O)C=C1)NC(=O)C1CCCN1C(=O)C(NC(=O)C(N)CCCCN)C(C)CC)C(=O)NC(CC(C)C)C(O)=O	4111.2	Standard non polar	33892256
Lys-ile-pro-tyr-ile-leu	CCC(C)C(NC(=O)C(CC1=CC=C(O)C=C1)NC(=O)C1CCCN1C(=O)C(NC(=O)C(N)CCCCN)C(C)CC)C(=O)NC(CC(C)C)C(O)=O	5535.0	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Lys-ile-pro-tyr-ile-leu GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Lys-ile-pro-tyr-ile-leu GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Lys-ile-pro-tyr-ile-leu GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Lys-ile-pro-tyr-ile-leu GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Lys-ile-pro-tyr-ile-leu GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Lys-ile-pro-tyr-ile-leu GC-MS (TMS_1_6) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Lys-ile-pro-tyr-ile-leu GC-MS (TMS_1_7) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Lys-ile-pro-tyr-ile-leu GC-MS (TMS_1_8) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Lys-ile-pro-tyr-ile-leu GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Lys-ile-pro-tyr-ile-leu GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Lys-ile-pro-tyr-ile-leu GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Lys-ile-pro-tyr-ile-leu GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Lys-ile-pro-tyr-ile-leu GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Lys-ile-pro-tyr-ile-leu GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Lys-ile-pro-tyr-ile-leu GC-MS (TMS_2_7) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Lys-ile-pro-tyr-ile-leu GC-MS (TMS_2_8) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Lys-ile-pro-tyr-ile-leu GC-MS (TMS_2_9) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Lys-ile-pro-tyr-ile-leu GC-MS (TMS_2_10) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Lys-ile-pro-tyr-ile-leu GC-MS (TMS_2_11) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Lys-ile-pro-tyr-ile-leu GC-MS (TMS_2_12) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Lys-ile-pro-tyr-ile-leu GC-MS (TMS_2_13) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Lys-ile-pro-tyr-ile-leu GC-MS (TMS_2_14) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Lys-ile-pro-tyr-ile-leu GC-MS (TMS_2_15) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Lys-ile-pro-tyr-ile-leu GC-MS (TMS_2_16) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Lys-ile-pro-tyr-ile-leu GC-MS (TMS_2_17) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lys-ile-pro-tyr-ile-leu 10V, Positive-QTOF	splash10-000j-1510090300-daefc4d7abf29045f48e	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lys-ile-pro-tyr-ile-leu 20V, Positive-QTOF	splash10-000i-9523370000-004b4b7b55f1bd2ed838	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lys-ile-pro-tyr-ile-leu 40V, Positive-QTOF	splash10-00e9-9648100000-a8788d8892c49a7a1c3f	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lys-ile-pro-tyr-ile-leu 10V, Negative-QTOF	splash10-000x-1900032600-019885144e97541d4a4c	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lys-ile-pro-tyr-ile-leu 20V, Negative-QTOF	splash10-01q9-4902142000-d7f458e38b370a6d9f30	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lys-ile-pro-tyr-ile-leu 40V, Negative-QTOF	splash10-03ec-7945310100-08dfb7fc295091508814	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)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-10-25	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

20084617

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

15927888

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 Lys-ile-pro-tyr-ile-leu (HMDB0254260)

MOL for HMDB0254260 (Lys-ile-pro-tyr-ile-leu)

3D MOL for HMDB0254260 (Lys-ile-pro-tyr-ile-leu)

3D SDF for HMDB0254260 (Lys-ile-pro-tyr-ile-leu)

3D-SDF for HMDB0254260 (Lys-ile-pro-tyr-ile-leu)

PDB for HMDB0254260 (Lys-ile-pro-tyr-ile-leu)

3D PDB for HMDB0254260 (Lys-ile-pro-tyr-ile-leu)

SMILES for HMDB0254260 (Lys-ile-pro-tyr-ile-leu)

INCHI for HMDB0254260 (Lys-ile-pro-tyr-ile-leu)

Structure for HMDB0254260 (Lys-ile-pro-tyr-ile-leu)

3D Structure for HMDB0254260 (Lys-ile-pro-tyr-ile-leu)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra