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 21:43:15 UTC

Update Date

2021-09-26 23:16:38 UTC

HMDB ID

HMDB0259226

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Triletide

Description

Triletide, also known as zami 420, 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 significant number of articles have been published on Triletide. This compound has been identified in human blood as reported by (PMID: 31557052 ). Triletide is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Triletide 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


  Mrv1652309112123432D          

 37 39  0  0  0  0            999 V2000
    0.7145   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -5.7750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -4.5375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -3.7125    0.0000 N   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
    4.2868   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -2.0625    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
    5.0013   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -3.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -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
    7.8592   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6129   -3.3769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1649   -3.9900    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.7524   -4.7045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9454   -4.5330    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
  7 12  1  0  0  0  0
  5 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 18 23  1  0  0  0  0
 16 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 29 33  1  0  0  0  0
 27 34  1  0  0  0  0
 34 35  2  0  0  0  0
 34 36  1  0  0  0  0
 36 37  1  0  0  0  0
M  END

HMDB0259226
     RDKit          3D
Triletide
 68 70  0  0  0  0  0  0  0  0999 V2000
   -5.2746   -0.5161    3.7208 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4753   -0.8906    2.6586 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8796   -0.1727    1.7264 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1511    1.1795    1.8893 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0423   -0.3707    0.6037 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9057   -0.7588   -0.6183 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6181   -2.0320   -0.3805 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8697   -2.2206    0.1537 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0944   -3.5635    0.1473 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0052   -4.1996   -0.3854 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0949   -3.2323   -0.7122 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1902    0.7113    0.1643 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8761    0.3195   -0.3145 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7325   -0.9241   -0.2638 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1438    1.1684   -0.7985 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4827    2.5021   -0.2803 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5397    3.5332   -0.2546 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9581    4.1993   -1.3724 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8731    5.2598   -1.3011 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3804    5.6648   -0.0807 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9705    5.0034    1.0507 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0774    3.9663    0.9676 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4374    0.5115   -1.0688 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8563   -0.7741   -0.6128 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2284   -1.5456    0.1384 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1554   -1.2702   -1.1071 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4025   -0.6220   -0.7566 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7878   -0.5606    0.6722 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509   -1.7086    1.4366 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5125   -1.7051    2.7154 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9322   -0.5116    3.2645 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7814    0.6373    2.5363 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2196    0.6293    1.2684 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0709   -1.7455   -2.4618 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4699   -3.0190   -2.9089 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3130   -3.3556   -4.3760 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9409   -3.8747   -2.1565 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3811   -0.6403    3.5012 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0976   -1.1083    4.6722 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1352    0.5314    4.0209 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3875   -1.2853    0.7869 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6272    0.0904   -0.7087 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2164   -0.7803   -1.4780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5710   -1.4855    0.5103 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9143   -5.2659   -0.5106 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1844   -3.4050   -1.1422 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5447    1.6539    0.2177 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1728    1.3932   -1.9375 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0982    2.5073    0.6819 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3233    2.8626   -1.0180 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6063    3.9286   -2.3770 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1976    5.7936   -2.2107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0663    6.4815   -0.0434 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3821    5.3385    2.0023 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7832    3.4447    1.8952 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0747    1.0499   -1.6731 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2227   -2.3578   -0.5534 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3666    0.4751   -1.0916 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3030   -0.9940   -1.3277 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5785   -2.6204    0.9698 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5998   -2.6271    3.2634 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3800   -0.4915    4.2673 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1521    1.5541    3.0265 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1204    1.5669    0.7321 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6639   -1.1132   -3.2125 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9673   -2.6931   -4.9979 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2432   -3.0984   -4.6349 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4977   -4.4182   -4.5340 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
  5 12  1  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 15 23  1  0
 23 24  1  0
 24 25  2  0
 24 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  2  0
 26 34  1  0
 34 35  1  0
 35 36  1  0
 35 37  2  0
 11  7  1  0
 22 17  1  0
 33 28  1  0
  1 38  1  0
  1 39  1  0
  1 40  1  0
  5 41  1  0
  6 42  1  0
  6 43  1  0
  8 44  1  0
 10 45  1  0
 11 46  1  0
 12 47  1  0
 15 48  1  0
 16 49  1  0
 16 50  1  0
 18 51  1  0
 19 52  1  0
 20 53  1  0
 21 54  1  0
 22 55  1  0
 23 56  1  0
 26 57  1  0
 27 58  1  0
 27 59  1  0
 29 60  1  0
 30 61  1  0
 31 62  1  0
 32 63  1  0
 33 64  1  0
 34 65  1  0
 36 66  1  0
 36 67  1  0
 36 68  1  0
M  END


  Mrv1652309112123432D          

 37 39  0  0  0  0            999 V2000
    0.7145   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -5.7750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -4.5375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -3.7125    0.0000 N   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
    4.2868   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -2.0625    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
    5.0013   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -3.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -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
    7.8592   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6129   -3.3769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1649   -3.9900    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.7524   -4.7045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9454   -4.5330    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
  7 12  1  0  0  0  0
  5 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 18 23  1  0  0  0  0
 16 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 29 33  1  0  0  0  0
 27 34  1  0  0  0  0
 34 35  2  0  0  0  0
 34 36  1  0  0  0  0
 36 37  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0259226

> <DATABASE_NAME>
hmdb

> <SMILES>
COC(=O)C(CC1=CN=CN1)NC(=O)C(CC1=CC=CC=C1)NC(=O)C(CC1=CC=CC=C1)NC(C)=O

> <INCHI_IDENTIFIER>
InChI=1S/C27H31N5O5/c1-18(33)30-22(13-19-9-5-3-6-10-19)25(34)31-23(14-20-11-7-4-8-12-20)26(35)32-24(27(36)37-2)15-21-16-28-17-29-21/h3-12,16-17,22-24H,13-15H2,1-2H3,(H,28,29)(H,30,33)(H,31,34)(H,32,35)

> <INCHI_KEY>
ZHAGGRWTJXROKV-UHFFFAOYSA-N

> <FORMULA>
C27H31N5O5

> <MOLECULAR_WEIGHT>
505.575

> <EXACT_MASS>
505.232519118

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
68

> <JCHEM_AVERAGE_POLARIZABILITY>
53.05769122302156

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
methyl 2-[2-(2-acetamido-3-phenylpropanamido)-3-phenylpropanamido]-3-(1H-imidazol-5-yl)propanoate

> <ALOGPS_LOGP>
1.40

> <JCHEM_LOGP>
0.854800087333333

> <ALOGPS_LOGS>
-4.63

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
12.405648634269763

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.757625683364903

> <JCHEM_PKA_STRONGEST_BASIC>
6.742657451882199

> <JCHEM_POLAR_SURFACE_AREA>
142.28

> <JCHEM_REFRACTIVITY>
136.1047

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.19e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methyl 2-[2-(2-acetamido-3-phenylpropanamido)-3-phenylpropanamido]-3-(3H-imidazol-4-yl)propanoate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0259226
     RDKit          3D
Triletide
 68 70  0  0  0  0  0  0  0  0999 V2000
   -5.2746   -0.5161    3.7208 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4753   -0.8906    2.6586 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8796   -0.1727    1.7264 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1511    1.1795    1.8893 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0423   -0.3707    0.6037 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9057   -0.7588   -0.6183 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6181   -2.0320   -0.3805 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8697   -2.2206    0.1537 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0944   -3.5635    0.1473 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0052   -4.1996   -0.3854 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0949   -3.2323   -0.7122 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1902    0.7113    0.1643 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8761    0.3195   -0.3145 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7325   -0.9241   -0.2638 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1438    1.1684   -0.7985 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4827    2.5021   -0.2803 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5397    3.5332   -0.2546 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9581    4.1993   -1.3724 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8731    5.2598   -1.3011 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3804    5.6648   -0.0807 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9705    5.0034    1.0507 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0774    3.9663    0.9676 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4374    0.5115   -1.0688 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8563   -0.7741   -0.6128 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2284   -1.5456    0.1384 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1554   -1.2702   -1.1071 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4025   -0.6220   -0.7566 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7878   -0.5606    0.6722 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509   -1.7086    1.4366 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5125   -1.7051    2.7154 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9322   -0.5116    3.2645 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7814    0.6373    2.5363 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2196    0.6293    1.2684 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0709   -1.7455   -2.4618 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4699   -3.0190   -2.9089 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3130   -3.3556   -4.3760 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9409   -3.8747   -2.1565 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3811   -0.6403    3.5012 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0976   -1.1083    4.6722 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1352    0.5314    4.0209 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3875   -1.2853    0.7869 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6272    0.0904   -0.7087 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2164   -0.7803   -1.4780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5710   -1.4855    0.5103 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9143   -5.2659   -0.5106 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1844   -3.4050   -1.1422 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5447    1.6539    0.2177 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1728    1.3932   -1.9375 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0982    2.5073    0.6819 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3233    2.8626   -1.0180 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6063    3.9286   -2.3770 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1976    5.7936   -2.2107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0663    6.4815   -0.0434 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3821    5.3385    2.0023 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7832    3.4447    1.8952 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0747    1.0499   -1.6731 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2227   -2.3578   -0.5534 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3666    0.4751   -1.0916 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3030   -0.9940   -1.3277 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5785   -2.6204    0.9698 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5998   -2.6271    3.2634 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3800   -0.4915    4.2673 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1521    1.5541    3.0265 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1204    1.5669    0.7321 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6639   -1.1132   -3.2125 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9673   -2.6931   -4.9979 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2432   -3.0984   -4.6349 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4977   -4.4182   -4.5340 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
  5 12  1  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 15 23  1  0
 23 24  1  0
 24 25  2  0
 24 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  2  0
 26 34  1  0
 34 35  1  0
 35 36  1  0
 35 37  2  0
 11  7  1  0
 22 17  1  0
 33 28  1  0
  1 38  1  0
  1 39  1  0
  1 40  1  0
  5 41  1  0
  6 42  1  0
  6 43  1  0
  8 44  1  0
 10 45  1  0
 11 46  1  0
 12 47  1  0
 15 48  1  0
 16 49  1  0
 16 50  1  0
 18 51  1  0
 19 52  1  0
 20 53  1  0
 21 54  1  0
 22 55  1  0
 23 56  1  0
 26 57  1  0
 27 58  1  0
 27 59  1  0
 29 60  1  0
 30 61  1  0
 31 62  1  0
 32 63  1  0
 33 64  1  0
 34 65  1  0
 36 66  1  0
 36 67  1  0
 36 68  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       1.334  -8.470   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.667  -9.240   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       2.667 -10.780   0.000  0.00  0.00           O+0
HETATM    4  N   UNK     0       4.001  -8.470   0.000  0.00  0.00           N+0
HETATM    5  C   UNK     0       4.001  -6.930   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.667  -6.160   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.667  -4.620   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.334  -3.850   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.667  -1.540   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.001  -3.850   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       5.335  -6.160   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       5.335  -4.620   0.000  0.00  0.00           O+0
HETATM   15  N   UNK     0       6.668  -6.930   0.000  0.00  0.00           N+0
HETATM   16  C   UNK     0       8.002  -6.160   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       8.002  -4.620   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       9.336  -3.850   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       9.336  -2.310   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      10.669  -1.540   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      12.003  -2.310   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      12.003  -3.850   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      10.669  -4.620   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       9.336  -6.930   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       9.336  -8.470   0.000  0.00  0.00           O+0
HETATM   26  N   UNK     0      10.669  -6.160   0.000  0.00  0.00           N+0
HETATM   27  C   UNK     0      12.003  -6.930   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      13.337  -6.160   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      14.670  -6.930   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      16.077  -6.304   0.000  0.00  0.00           C+0
HETATM   31  N   UNK     0      17.108  -7.448   0.000  0.00  0.00           N+0
HETATM   32  C   UNK     0      16.338  -8.782   0.000  0.00  0.00           C+0
HETATM   33  N   UNK     0      14.831  -8.462   0.000  0.00  0.00           N+0
HETATM   34  C   UNK     0      12.003  -8.470   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0      10.669  -9.240   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0      13.337  -9.240   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0      13.337 -10.780   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6   13                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8   12                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11    7                                                       
CONECT   13    5   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13   16                                                       
CONECT   16   15   17   24                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19   23                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   18                                                       
CONECT   24   16   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24   27                                                       
CONECT   27   26   28   34                                                  
CONECT   28   27   29                                                       
CONECT   29   28   30   33                                                  
CONECT   30   29   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   29                                                       
CONECT   34   27   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34   37                                                       
CONECT   37   36                                                            
MASTER        0    0    0    0    0    0    0    0   37    0   78    0
END

COMPND    HMDB0259226
HETATM    1  C1  UNL     1      -5.275  -0.516   3.721  1.00  0.00           C  
HETATM    2  O1  UNL     1      -4.475  -0.891   2.659  1.00  0.00           O  
HETATM    3  C2  UNL     1      -3.880  -0.173   1.726  1.00  0.00           C  
HETATM    4  O2  UNL     1      -4.151   1.180   1.889  1.00  0.00           O  
HETATM    5  C3  UNL     1      -3.042  -0.371   0.604  1.00  0.00           C  
HETATM    6  C4  UNL     1      -3.906  -0.759  -0.618  1.00  0.00           C  
HETATM    7  C5  UNL     1      -4.618  -2.032  -0.381  1.00  0.00           C  
HETATM    8  C6  UNL     1      -5.870  -2.221   0.154  1.00  0.00           C  
HETATM    9  N1  UNL     1      -6.094  -3.564   0.147  1.00  0.00           N  
HETATM   10  C7  UNL     1      -5.005  -4.200  -0.385  1.00  0.00           C  
HETATM   11  N2  UNL     1      -4.095  -3.232  -0.712  1.00  0.00           N  
HETATM   12  N3  UNL     1      -2.190   0.711   0.164  1.00  0.00           N  
HETATM   13  C8  UNL     1      -0.876   0.319  -0.314  1.00  0.00           C  
HETATM   14  O3  UNL     1      -0.733  -0.924  -0.264  1.00  0.00           O  
HETATM   15  C9  UNL     1       0.144   1.168  -0.798  1.00  0.00           C  
HETATM   16  C10 UNL     1       0.483   2.502  -0.280  1.00  0.00           C  
HETATM   17  C11 UNL     1      -0.540   3.533  -0.255  1.00  0.00           C  
HETATM   18  C12 UNL     1      -0.958   4.199  -1.372  1.00  0.00           C  
HETATM   19  C13 UNL     1      -1.873   5.260  -1.301  1.00  0.00           C  
HETATM   20  C14 UNL     1      -2.380   5.665  -0.081  1.00  0.00           C  
HETATM   21  C15 UNL     1      -1.971   5.003   1.051  1.00  0.00           C  
HETATM   22  C16 UNL     1      -1.077   3.966   0.968  1.00  0.00           C  
HETATM   23  N4  UNL     1       1.437   0.511  -1.069  1.00  0.00           N  
HETATM   24  C17 UNL     1       1.856  -0.774  -0.613  1.00  0.00           C  
HETATM   25  O4  UNL     1       1.228  -1.546   0.138  1.00  0.00           O  
HETATM   26  C18 UNL     1       3.155  -1.270  -1.107  1.00  0.00           C  
HETATM   27  C19 UNL     1       4.402  -0.622  -0.757  1.00  0.00           C  
HETATM   28  C20 UNL     1       4.788  -0.561   0.672  1.00  0.00           C  
HETATM   29  C21 UNL     1       4.951  -1.709   1.437  1.00  0.00           C  
HETATM   30  C22 UNL     1       5.512  -1.705   2.715  1.00  0.00           C  
HETATM   31  C23 UNL     1       5.932  -0.512   3.264  1.00  0.00           C  
HETATM   32  C24 UNL     1       5.781   0.637   2.536  1.00  0.00           C  
HETATM   33  C25 UNL     1       5.220   0.629   1.268  1.00  0.00           C  
HETATM   34  N5  UNL     1       3.071  -1.745  -2.462  1.00  0.00           N  
HETATM   35  C26 UNL     1       3.470  -3.019  -2.909  1.00  0.00           C  
HETATM   36  C27 UNL     1       3.313  -3.356  -4.376  1.00  0.00           C  
HETATM   37  O5  UNL     1       3.941  -3.875  -2.156  1.00  0.00           O  
HETATM   38  H1  UNL     1      -6.381  -0.640   3.501  1.00  0.00           H  
HETATM   39  H2  UNL     1      -5.098  -1.108   4.672  1.00  0.00           H  
HETATM   40  H3  UNL     1      -5.135   0.531   4.021  1.00  0.00           H  
HETATM   41  H4  UNL     1      -2.388  -1.285   0.787  1.00  0.00           H  
HETATM   42  H5  UNL     1      -4.627   0.090  -0.709  1.00  0.00           H  
HETATM   43  H6  UNL     1      -3.216  -0.780  -1.478  1.00  0.00           H  
HETATM   44  H7  UNL     1      -6.571  -1.486   0.510  1.00  0.00           H  
HETATM   45  H8  UNL     1      -4.914  -5.266  -0.511  1.00  0.00           H  
HETATM   46  H9  UNL     1      -3.184  -3.405  -1.142  1.00  0.00           H  
HETATM   47  H10 UNL     1      -2.545   1.654   0.218  1.00  0.00           H  
HETATM   48  H11 UNL     1      -0.173   1.393  -1.937  1.00  0.00           H  
HETATM   49  H12 UNL     1       1.098   2.507   0.682  1.00  0.00           H  
HETATM   50  H13 UNL     1       1.323   2.863  -1.018  1.00  0.00           H  
HETATM   51  H14 UNL     1      -0.606   3.929  -2.377  1.00  0.00           H  
HETATM   52  H15 UNL     1      -2.198   5.794  -2.211  1.00  0.00           H  
HETATM   53  H16 UNL     1      -3.066   6.482  -0.043  1.00  0.00           H  
HETATM   54  H17 UNL     1      -2.382   5.338   2.002  1.00  0.00           H  
HETATM   55  H18 UNL     1      -0.783   3.445   1.895  1.00  0.00           H  
HETATM   56  H19 UNL     1       2.075   1.050  -1.673  1.00  0.00           H  
HETATM   57  H20 UNL     1       3.223  -2.358  -0.553  1.00  0.00           H  
HETATM   58  H21 UNL     1       4.367   0.475  -1.092  1.00  0.00           H  
HETATM   59  H22 UNL     1       5.303  -0.994  -1.328  1.00  0.00           H  
HETATM   60  H23 UNL     1       4.579  -2.620   0.970  1.00  0.00           H  
HETATM   61  H24 UNL     1       5.600  -2.627   3.263  1.00  0.00           H  
HETATM   62  H25 UNL     1       6.380  -0.492   4.267  1.00  0.00           H  
HETATM   63  H26 UNL     1       6.152   1.554   3.027  1.00  0.00           H  
HETATM   64  H27 UNL     1       5.120   1.567   0.732  1.00  0.00           H  
HETATM   65  H28 UNL     1       2.664  -1.113  -3.213  1.00  0.00           H  
HETATM   66  H29 UNL     1       3.967  -2.693  -4.998  1.00  0.00           H  
HETATM   67  H30 UNL     1       2.243  -3.098  -4.635  1.00  0.00           H  
HETATM   68  H31 UNL     1       3.498  -4.418  -4.534  1.00  0.00           H  
CONECT    1    2   38   39   40
CONECT    2    3
CONECT    3    4    4    5
CONECT    5    6   12   41
CONECT    6    7   42   43
CONECT    7    8    8   11
CONECT    8    9   44
CONECT    9   10   10
CONECT   10   11   45
CONECT   11   46
CONECT   12   13   47
CONECT   13   14   14   15
CONECT   15   16   23   48
CONECT   16   17   49   50
CONECT   17   18   18   22
CONECT   18   19   51
CONECT   19   20   20   52
CONECT   20   21   53
CONECT   21   22   22   54
CONECT   22   55
CONECT   23   24   56
CONECT   24   25   25   26
CONECT   26   27   34   57
CONECT   27   28   58   59
CONECT   28   29   29   33
CONECT   29   30   60
CONECT   30   31   31   61
CONECT   31   32   62
CONECT   32   33   33   63
CONECT   33   64
CONECT   34   35   65
CONECT   35   36   37   37
CONECT   36   66   67   68
END

HMDB0259226
     RDKit          3D
Triletide
 68 70  0  0  0  0  0  0  0  0999 V2000
   -5.2746   -0.5161    3.7208 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4753   -0.8906    2.6586 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8796   -0.1727    1.7264 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1511    1.1795    1.8893 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0423   -0.3707    0.6037 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9057   -0.7588   -0.6183 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6181   -2.0320   -0.3805 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8697   -2.2206    0.1537 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0944   -3.5635    0.1473 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0052   -4.1996   -0.3854 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0949   -3.2323   -0.7122 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1902    0.7113    0.1643 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8761    0.3195   -0.3145 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7325   -0.9241   -0.2638 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1438    1.1684   -0.7985 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4827    2.5021   -0.2803 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5397    3.5332   -0.2546 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9581    4.1993   -1.3724 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8731    5.2598   -1.3011 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3804    5.6648   -0.0807 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9705    5.0034    1.0507 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0774    3.9663    0.9676 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4374    0.5115   -1.0688 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8563   -0.7741   -0.6128 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2284   -1.5456    0.1384 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1554   -1.2702   -1.1071 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4025   -0.6220   -0.7566 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7878   -0.5606    0.6722 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509   -1.7086    1.4366 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5125   -1.7051    2.7154 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9322   -0.5116    3.2645 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7814    0.6373    2.5363 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2196    0.6293    1.2684 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0709   -1.7455   -2.4618 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4699   -3.0190   -2.9089 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3130   -3.3556   -4.3760 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9409   -3.8747   -2.1565 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3811   -0.6403    3.5012 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0976   -1.1083    4.6722 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1352    0.5314    4.0209 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3875   -1.2853    0.7869 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6272    0.0904   -0.7087 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2164   -0.7803   -1.4780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5710   -1.4855    0.5103 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9143   -5.2659   -0.5106 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1844   -3.4050   -1.1422 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5447    1.6539    0.2177 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1728    1.3932   -1.9375 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0982    2.5073    0.6819 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3233    2.8626   -1.0180 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6063    3.9286   -2.3770 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1976    5.7936   -2.2107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0663    6.4815   -0.0434 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3821    5.3385    2.0023 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7832    3.4447    1.8952 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0747    1.0499   -1.6731 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2227   -2.3578   -0.5534 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3666    0.4751   -1.0916 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3030   -0.9940   -1.3277 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5785   -2.6204    0.9698 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5998   -2.6271    3.2634 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3800   -0.4915    4.2673 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1521    1.5541    3.0265 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1204    1.5669    0.7321 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6639   -1.1132   -3.2125 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9673   -2.6931   -4.9979 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2432   -3.0984   -4.6349 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4977   -4.4182   -4.5340 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
  5 12  1  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 15 23  1  0
 23 24  1  0
 24 25  2  0
 24 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  2  0
 26 34  1  0
 34 35  1  0
 35 36  1  0
 35 37  2  0
 11  7  1  0
 22 17  1  0
 33 28  1  0
  1 38  1  0
  1 39  1  0
  1 40  1  0
  5 41  1  0
  6 42  1  0
  6 43  1  0
  8 44  1  0
 10 45  1  0
 11 46  1  0
 12 47  1  0
 15 48  1  0
 16 49  1  0
 16 50  1  0
 18 51  1  0
 19 52  1  0
 20 53  1  0
 21 54  1  0
 22 55  1  0
 23 56  1  0
 26 57  1  0
 27 58  1  0
 27 59  1  0
 29 60  1  0
 30 61  1  0
 31 62  1  0
 32 63  1  0
 33 64  1  0
 34 65  1  0
 36 66  1  0
 36 67  1  0
 36 68  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
2-[(1-Hydroxyethylidene)amino]-N-(1-{[3-(1H-imidazol-5-yl)-1-methoxy-1-oxopropan-2-yl]-C-hydroxycarbonimidoyl}-2-phenylethyl)-3-phenylpropanimidate	HMDB
ZAMI 420	HMDB
N-Acetylphenylalanyl-phenylalanyl-histidine methyl ester	HMDB
ZAMI-420	HMDB
N-Ac-phe-phe-his-me	HMDB

Chemical Formula

C₂₇H₃₁N₅O₅

Average Molecular Weight

505.575

Monoisotopic Molecular Weight

505.232519118

IUPAC Name

methyl 2-[2-(2-acetamido-3-phenylpropanamido)-3-phenylpropanamido]-3-(1H-imidazol-5-yl)propanoate

Traditional Name

methyl 2-[2-(2-acetamido-3-phenylpropanamido)-3-phenylpropanamido]-3-(3H-imidazol-4-yl)propanoate

CAS Registry Number

Not Available

SMILES

COC(=O)C(CC1=CN=CN1)NC(=O)C(CC1=CC=CC=C1)NC(=O)C(CC1=CC=CC=C1)NC(C)=O

InChI Identifier

InChI=1S/C27H31N5O5/c1-18(33)30-22(13-19-9-5-3-6-10-19)25(34)31-23(14-20-11-7-4-8-12-20)26(35)32-24(27(36)37-2)15-21-16-28-17-29-21/h3-12,16-17,22-24H,13-15H2,1-2H3,(H,28,29)(H,30,33)(H,31,34)(H,32,35)

InChI Key

ZHAGGRWTJXROKV-UHFFFAOYSA-N

Chemical Taxonomy

Description

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

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Oligopeptides

Alternative Parents

Substituents

Alpha-oligopeptide
Phenylalanine or derivatives
Histidine or derivatives
Alpha-amino acid ester
N-acyl-alpha amino acid or derivatives
Alpha-amino acid amide
N-substituted-alpha-amino acid
Alpha-amino acid or derivatives
Amphetamine or derivatives
Imidazolyl carboxylic acid derivative
Fatty acid ester
Fatty acyl
Benzenoid
Monocyclic benzene moiety
Fatty amide
Methyl ester
Azole
Heteroaromatic compound
Imidazole
Acetamide
Secondary carboxylic acid amide
Carboxylic acid ester
Carboxamide group
Organoheterocyclic compound
Azacycle
Monocarboxylic acid or derivatives
Organic nitrogen compound
Carbonyl group
Organonitrogen compound
Organooxygen compound
Hydrocarbon derivative
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	1.4	ALOGPS
logP	0.85	ChemAxon
logS	-4.6	ALOGPS
pKa (Strongest Acidic)	11.76	ChemAxon
pKa (Strongest Basic)	6.74	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	142.28 Å²	ChemAxon
Rotatable Bond Count	13	ChemAxon
Refractivity	136.1 m³·mol⁻¹	ChemAxon
Polarizability	53.06 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	210.259	30932474
DeepCCS	[M-H]-	207.864	30932474
DeepCCS	[M-2H]-	240.748	30932474
DeepCCS	[M+Na]+	216.172	30932474

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.	4.86 minutes	32390414
Predicted by Siyang on May 30, 2022	12.7976 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	2.32 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	1948.3 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	188.6 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	181.5 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	170.0 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	105.1 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	413.8 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	446.3 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	526.3 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	1098.7 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	533.7 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	1416.3 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	283.6 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	314.8 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	224.8 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	274.9 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	14.3 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Triletide	COC(=O)C(CC1=CN=CN1)NC(=O)C(CC1=CC=CC=C1)NC(=O)C(CC1=CC=CC=C1)NC(C)=O	4793.1	Standard polar	33892256
Triletide	COC(=O)C(CC1=CN=CN1)NC(=O)C(CC1=CC=CC=C1)NC(=O)C(CC1=CC=CC=C1)NC(C)=O	2704.8	Standard non polar	33892256
Triletide	COC(=O)C(CC1=CN=CN1)NC(=O)C(CC1=CC=CC=C1)NC(=O)C(CC1=CC=CC=C1)NC(C)=O	4112.5	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Triletide,1TMS,isomer #1	COC(=O)C(CC1=CN=CN1[Si](C)(C)C)NC(=O)C(CC1=CC=CC=C1)NC(=O)C(CC1=CC=CC=C1)NC(C)=O	4006.3	Semi standard non polar	33892256
Triletide,1TMS,isomer #1	COC(=O)C(CC1=CN=CN1[Si](C)(C)C)NC(=O)C(CC1=CC=CC=C1)NC(=O)C(CC1=CC=CC=C1)NC(C)=O	3739.2	Standard non polar	33892256
Triletide,1TMS,isomer #1	COC(=O)C(CC1=CN=CN1[Si](C)(C)C)NC(=O)C(CC1=CC=CC=C1)NC(=O)C(CC1=CC=CC=C1)NC(C)=O	5738.0	Standard polar	33892256
Triletide,1TMS,isomer #2	COC(=O)C(CC1=CN=C[NH]1)N(C(=O)C(CC1=CC=CC=C1)NC(=O)C(CC1=CC=CC=C1)NC(C)=O)[Si](C)(C)C	3881.8	Semi standard non polar	33892256
Triletide,1TMS,isomer #2	COC(=O)C(CC1=CN=C[NH]1)N(C(=O)C(CC1=CC=CC=C1)NC(=O)C(CC1=CC=CC=C1)NC(C)=O)[Si](C)(C)C	3707.7	Standard non polar	33892256
Triletide,1TMS,isomer #2	COC(=O)C(CC1=CN=C[NH]1)N(C(=O)C(CC1=CC=CC=C1)NC(=O)C(CC1=CC=CC=C1)NC(C)=O)[Si](C)(C)C	5654.7	Standard polar	33892256
Triletide,1TMS,isomer #3	COC(=O)C(CC1=CN=C[NH]1)NC(=O)C(CC1=CC=CC=C1)N(C(=O)C(CC1=CC=CC=C1)NC(C)=O)[Si](C)(C)C	3911.8	Semi standard non polar	33892256
Triletide,1TMS,isomer #3	COC(=O)C(CC1=CN=C[NH]1)NC(=O)C(CC1=CC=CC=C1)N(C(=O)C(CC1=CC=CC=C1)NC(C)=O)[Si](C)(C)C	3753.9	Standard non polar	33892256
Triletide,1TMS,isomer #3	COC(=O)C(CC1=CN=C[NH]1)NC(=O)C(CC1=CC=CC=C1)N(C(=O)C(CC1=CC=CC=C1)NC(C)=O)[Si](C)(C)C	5644.6	Standard polar	33892256
Triletide,1TMS,isomer #4	COC(=O)C(CC1=CN=C[NH]1)NC(=O)C(CC1=CC=CC=C1)NC(=O)C(CC1=CC=CC=C1)N(C(C)=O)[Si](C)(C)C	3867.5	Semi standard non polar	33892256
Triletide,1TMS,isomer #4	COC(=O)C(CC1=CN=C[NH]1)NC(=O)C(CC1=CC=CC=C1)NC(=O)C(CC1=CC=CC=C1)N(C(C)=O)[Si](C)(C)C	3788.2	Standard non polar	33892256
Triletide,1TMS,isomer #4	COC(=O)C(CC1=CN=C[NH]1)NC(=O)C(CC1=CC=CC=C1)NC(=O)C(CC1=CC=CC=C1)N(C(C)=O)[Si](C)(C)C	5674.0	Standard polar	33892256
Triletide,2TMS,isomer #1	COC(=O)C(CC1=CN=CN1[Si](C)(C)C)N(C(=O)C(CC1=CC=CC=C1)NC(=O)C(CC1=CC=CC=C1)NC(C)=O)[Si](C)(C)C	3962.3	Semi standard non polar	33892256
Triletide,2TMS,isomer #1	COC(=O)C(CC1=CN=CN1[Si](C)(C)C)N(C(=O)C(CC1=CC=CC=C1)NC(=O)C(CC1=CC=CC=C1)NC(C)=O)[Si](C)(C)C	3693.9	Standard non polar	33892256
Triletide,2TMS,isomer #1	COC(=O)C(CC1=CN=CN1[Si](C)(C)C)N(C(=O)C(CC1=CC=CC=C1)NC(=O)C(CC1=CC=CC=C1)NC(C)=O)[Si](C)(C)C	5352.9	Standard polar	33892256
Triletide,2TMS,isomer #2	COC(=O)C(CC1=CN=CN1[Si](C)(C)C)NC(=O)C(CC1=CC=CC=C1)N(C(=O)C(CC1=CC=CC=C1)NC(C)=O)[Si](C)(C)C	3969.1	Semi standard non polar	33892256
Triletide,2TMS,isomer #2	COC(=O)C(CC1=CN=CN1[Si](C)(C)C)NC(=O)C(CC1=CC=CC=C1)N(C(=O)C(CC1=CC=CC=C1)NC(C)=O)[Si](C)(C)C	3724.3	Standard non polar	33892256
Triletide,2TMS,isomer #2	COC(=O)C(CC1=CN=CN1[Si](C)(C)C)NC(=O)C(CC1=CC=CC=C1)N(C(=O)C(CC1=CC=CC=C1)NC(C)=O)[Si](C)(C)C	5340.9	Standard polar	33892256
Triletide,2TMS,isomer #3	COC(=O)C(CC1=CN=CN1[Si](C)(C)C)NC(=O)C(CC1=CC=CC=C1)NC(=O)C(CC1=CC=CC=C1)N(C(C)=O)[Si](C)(C)C	3932.3	Semi standard non polar	33892256
Triletide,2TMS,isomer #3	COC(=O)C(CC1=CN=CN1[Si](C)(C)C)NC(=O)C(CC1=CC=CC=C1)NC(=O)C(CC1=CC=CC=C1)N(C(C)=O)[Si](C)(C)C	3754.0	Standard non polar	33892256
Triletide,2TMS,isomer #3	COC(=O)C(CC1=CN=CN1[Si](C)(C)C)NC(=O)C(CC1=CC=CC=C1)NC(=O)C(CC1=CC=CC=C1)N(C(C)=O)[Si](C)(C)C	5372.6	Standard polar	33892256
Triletide,2TMS,isomer #4	COC(=O)C(CC1=CN=C[NH]1)N(C(=O)C(CC1=CC=CC=C1)N(C(=O)C(CC1=CC=CC=C1)NC(C)=O)[Si](C)(C)C)[Si](C)(C)C	3834.7	Semi standard non polar	33892256
Triletide,2TMS,isomer #4	COC(=O)C(CC1=CN=C[NH]1)N(C(=O)C(CC1=CC=CC=C1)N(C(=O)C(CC1=CC=CC=C1)NC(C)=O)[Si](C)(C)C)[Si](C)(C)C	3700.3	Standard non polar	33892256
Triletide,2TMS,isomer #4	COC(=O)C(CC1=CN=C[NH]1)N(C(=O)C(CC1=CC=CC=C1)N(C(=O)C(CC1=CC=CC=C1)NC(C)=O)[Si](C)(C)C)[Si](C)(C)C	5236.6	Standard polar	33892256
Triletide,2TMS,isomer #5	COC(=O)C(CC1=CN=C[NH]1)N(C(=O)C(CC1=CC=CC=C1)NC(=O)C(CC1=CC=CC=C1)N(C(C)=O)[Si](C)(C)C)[Si](C)(C)C	3805.1	Semi standard non polar	33892256
Triletide,2TMS,isomer #5	COC(=O)C(CC1=CN=C[NH]1)N(C(=O)C(CC1=CC=CC=C1)NC(=O)C(CC1=CC=CC=C1)N(C(C)=O)[Si](C)(C)C)[Si](C)(C)C	3719.4	Standard non polar	33892256
Triletide,2TMS,isomer #5	COC(=O)C(CC1=CN=C[NH]1)N(C(=O)C(CC1=CC=CC=C1)NC(=O)C(CC1=CC=CC=C1)N(C(C)=O)[Si](C)(C)C)[Si](C)(C)C	5256.2	Standard polar	33892256
Triletide,2TMS,isomer #6	COC(=O)C(CC1=CN=C[NH]1)NC(=O)C(CC1=CC=CC=C1)N(C(=O)C(CC1=CC=CC=C1)N(C(C)=O)[Si](C)(C)C)[Si](C)(C)C	3809.4	Semi standard non polar	33892256
Triletide,2TMS,isomer #6	COC(=O)C(CC1=CN=C[NH]1)NC(=O)C(CC1=CC=CC=C1)N(C(=O)C(CC1=CC=CC=C1)N(C(C)=O)[Si](C)(C)C)[Si](C)(C)C	3754.6	Standard non polar	33892256
Triletide,2TMS,isomer #6	COC(=O)C(CC1=CN=C[NH]1)NC(=O)C(CC1=CC=CC=C1)N(C(=O)C(CC1=CC=CC=C1)N(C(C)=O)[Si](C)(C)C)[Si](C)(C)C	5259.8	Standard polar	33892256
Triletide,3TMS,isomer #1	COC(=O)C(CC1=CN=CN1[Si](C)(C)C)N(C(=O)C(CC1=CC=CC=C1)N(C(=O)C(CC1=CC=CC=C1)NC(C)=O)[Si](C)(C)C)[Si](C)(C)C	3927.6	Semi standard non polar	33892256
Triletide,3TMS,isomer #1	COC(=O)C(CC1=CN=CN1[Si](C)(C)C)N(C(=O)C(CC1=CC=CC=C1)N(C(=O)C(CC1=CC=CC=C1)NC(C)=O)[Si](C)(C)C)[Si](C)(C)C	3739.4	Standard non polar	33892256
Triletide,3TMS,isomer #1	COC(=O)C(CC1=CN=CN1[Si](C)(C)C)N(C(=O)C(CC1=CC=CC=C1)N(C(=O)C(CC1=CC=CC=C1)NC(C)=O)[Si](C)(C)C)[Si](C)(C)C	5040.4	Standard polar	33892256
Triletide,3TMS,isomer #2	COC(=O)C(CC1=CN=CN1[Si](C)(C)C)N(C(=O)C(CC1=CC=CC=C1)NC(=O)C(CC1=CC=CC=C1)N(C(C)=O)[Si](C)(C)C)[Si](C)(C)C	3912.0	Semi standard non polar	33892256
Triletide,3TMS,isomer #2	COC(=O)C(CC1=CN=CN1[Si](C)(C)C)N(C(=O)C(CC1=CC=CC=C1)NC(=O)C(CC1=CC=CC=C1)N(C(C)=O)[Si](C)(C)C)[Si](C)(C)C	3758.4	Standard non polar	33892256
Triletide,3TMS,isomer #2	COC(=O)C(CC1=CN=CN1[Si](C)(C)C)N(C(=O)C(CC1=CC=CC=C1)NC(=O)C(CC1=CC=CC=C1)N(C(C)=O)[Si](C)(C)C)[Si](C)(C)C	5060.2	Standard polar	33892256
Triletide,3TMS,isomer #3	COC(=O)C(CC1=CN=CN1[Si](C)(C)C)NC(=O)C(CC1=CC=CC=C1)N(C(=O)C(CC1=CC=CC=C1)N(C(C)=O)[Si](C)(C)C)[Si](C)(C)C	3906.4	Semi standard non polar	33892256
Triletide,3TMS,isomer #3	COC(=O)C(CC1=CN=CN1[Si](C)(C)C)NC(=O)C(CC1=CC=CC=C1)N(C(=O)C(CC1=CC=CC=C1)N(C(C)=O)[Si](C)(C)C)[Si](C)(C)C	3776.1	Standard non polar	33892256
Triletide,3TMS,isomer #3	COC(=O)C(CC1=CN=CN1[Si](C)(C)C)NC(=O)C(CC1=CC=CC=C1)N(C(=O)C(CC1=CC=CC=C1)N(C(C)=O)[Si](C)(C)C)[Si](C)(C)C	5060.2	Standard polar	33892256
Triletide,3TMS,isomer #4	COC(=O)C(CC1=CN=C[NH]1)N(C(=O)C(CC1=CC=CC=C1)N(C(=O)C(CC1=CC=CC=C1)N(C(C)=O)[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	3786.7	Semi standard non polar	33892256
Triletide,3TMS,isomer #4	COC(=O)C(CC1=CN=C[NH]1)N(C(=O)C(CC1=CC=CC=C1)N(C(=O)C(CC1=CC=CC=C1)N(C(C)=O)[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	3737.6	Standard non polar	33892256
Triletide,3TMS,isomer #4	COC(=O)C(CC1=CN=C[NH]1)N(C(=O)C(CC1=CC=CC=C1)N(C(=O)C(CC1=CC=CC=C1)N(C(C)=O)[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	4913.1	Standard polar	33892256
Triletide,4TMS,isomer #1	COC(=O)C(CC1=CN=CN1[Si](C)(C)C)N(C(=O)C(CC1=CC=CC=C1)N(C(=O)C(CC1=CC=CC=C1)N(C(C)=O)[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	3913.9	Semi standard non polar	33892256
Triletide,4TMS,isomer #1	COC(=O)C(CC1=CN=CN1[Si](C)(C)C)N(C(=O)C(CC1=CC=CC=C1)N(C(=O)C(CC1=CC=CC=C1)N(C(C)=O)[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	3830.9	Standard non polar	33892256
Triletide,4TMS,isomer #1	COC(=O)C(CC1=CN=CN1[Si](C)(C)C)N(C(=O)C(CC1=CC=CC=C1)N(C(=O)C(CC1=CC=CC=C1)N(C(C)=O)[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	4810.4	Standard polar	33892256
Triletide,1TBDMS,isomer #1	COC(=O)C(CC1=CN=CN1[Si](C)(C)C(C)(C)C)NC(=O)C(CC1=CC=CC=C1)NC(=O)C(CC1=CC=CC=C1)NC(C)=O	4219.0	Semi standard non polar	33892256
Triletide,1TBDMS,isomer #1	COC(=O)C(CC1=CN=CN1[Si](C)(C)C(C)(C)C)NC(=O)C(CC1=CC=CC=C1)NC(=O)C(CC1=CC=CC=C1)NC(C)=O	3876.5	Standard non polar	33892256
Triletide,1TBDMS,isomer #1	COC(=O)C(CC1=CN=CN1[Si](C)(C)C(C)(C)C)NC(=O)C(CC1=CC=CC=C1)NC(=O)C(CC1=CC=CC=C1)NC(C)=O	5696.5	Standard polar	33892256
Triletide,1TBDMS,isomer #2	COC(=O)C(CC1=CN=C[NH]1)N(C(=O)C(CC1=CC=CC=C1)NC(=O)C(CC1=CC=CC=C1)NC(C)=O)[Si](C)(C)C(C)(C)C	4100.9	Semi standard non polar	33892256
Triletide,1TBDMS,isomer #2	COC(=O)C(CC1=CN=C[NH]1)N(C(=O)C(CC1=CC=CC=C1)NC(=O)C(CC1=CC=CC=C1)NC(C)=O)[Si](C)(C)C(C)(C)C	3860.2	Standard non polar	33892256
Triletide,1TBDMS,isomer #2	COC(=O)C(CC1=CN=C[NH]1)N(C(=O)C(CC1=CC=CC=C1)NC(=O)C(CC1=CC=CC=C1)NC(C)=O)[Si](C)(C)C(C)(C)C	5588.5	Standard polar	33892256
Triletide,1TBDMS,isomer #3	COC(=O)C(CC1=CN=C[NH]1)NC(=O)C(CC1=CC=CC=C1)N(C(=O)C(CC1=CC=CC=C1)NC(C)=O)[Si](C)(C)C(C)(C)C	4142.7	Semi standard non polar	33892256
Triletide,1TBDMS,isomer #3	COC(=O)C(CC1=CN=C[NH]1)NC(=O)C(CC1=CC=CC=C1)N(C(=O)C(CC1=CC=CC=C1)NC(C)=O)[Si](C)(C)C(C)(C)C	3896.5	Standard non polar	33892256
Triletide,1TBDMS,isomer #3	COC(=O)C(CC1=CN=C[NH]1)NC(=O)C(CC1=CC=CC=C1)N(C(=O)C(CC1=CC=CC=C1)NC(C)=O)[Si](C)(C)C(C)(C)C	5574.3	Standard polar	33892256
Triletide,1TBDMS,isomer #4	COC(=O)C(CC1=CN=C[NH]1)NC(=O)C(CC1=CC=CC=C1)NC(=O)C(CC1=CC=CC=C1)N(C(C)=O)[Si](C)(C)C(C)(C)C	4072.1	Semi standard non polar	33892256
Triletide,1TBDMS,isomer #4	COC(=O)C(CC1=CN=C[NH]1)NC(=O)C(CC1=CC=CC=C1)NC(=O)C(CC1=CC=CC=C1)N(C(C)=O)[Si](C)(C)C(C)(C)C	3927.3	Standard non polar	33892256
Triletide,1TBDMS,isomer #4	COC(=O)C(CC1=CN=C[NH]1)NC(=O)C(CC1=CC=CC=C1)NC(=O)C(CC1=CC=CC=C1)N(C(C)=O)[Si](C)(C)C(C)(C)C	5607.8	Standard polar	33892256
Triletide,2TBDMS,isomer #1	COC(=O)C(CC1=CN=CN1[Si](C)(C)C(C)(C)C)N(C(=O)C(CC1=CC=CC=C1)NC(=O)C(CC1=CC=CC=C1)NC(C)=O)[Si](C)(C)C(C)(C)C	4370.0	Semi standard non polar	33892256
Triletide,2TBDMS,isomer #1	COC(=O)C(CC1=CN=CN1[Si](C)(C)C(C)(C)C)N(C(=O)C(CC1=CC=CC=C1)NC(=O)C(CC1=CC=CC=C1)NC(C)=O)[Si](C)(C)C(C)(C)C	4007.4	Standard non polar	33892256
Triletide,2TBDMS,isomer #1	COC(=O)C(CC1=CN=CN1[Si](C)(C)C(C)(C)C)N(C(=O)C(CC1=CC=CC=C1)NC(=O)C(CC1=CC=CC=C1)NC(C)=O)[Si](C)(C)C(C)(C)C	5322.7	Standard polar	33892256
Triletide,2TBDMS,isomer #2	COC(=O)C(CC1=CN=CN1[Si](C)(C)C(C)(C)C)NC(=O)C(CC1=CC=CC=C1)N(C(=O)C(CC1=CC=CC=C1)NC(C)=O)[Si](C)(C)C(C)(C)C	4386.4	Semi standard non polar	33892256
Triletide,2TBDMS,isomer #2	COC(=O)C(CC1=CN=CN1[Si](C)(C)C(C)(C)C)NC(=O)C(CC1=CC=CC=C1)N(C(=O)C(CC1=CC=CC=C1)NC(C)=O)[Si](C)(C)C(C)(C)C	4027.4	Standard non polar	33892256
Triletide,2TBDMS,isomer #2	COC(=O)C(CC1=CN=CN1[Si](C)(C)C(C)(C)C)NC(=O)C(CC1=CC=CC=C1)N(C(=O)C(CC1=CC=CC=C1)NC(C)=O)[Si](C)(C)C(C)(C)C	5309.5	Standard polar	33892256
Triletide,2TBDMS,isomer #3	COC(=O)C(CC1=CN=CN1[Si](C)(C)C(C)(C)C)NC(=O)C(CC1=CC=CC=C1)NC(=O)C(CC1=CC=CC=C1)N(C(C)=O)[Si](C)(C)C(C)(C)C	4339.1	Semi standard non polar	33892256
Triletide,2TBDMS,isomer #3	COC(=O)C(CC1=CN=CN1[Si](C)(C)C(C)(C)C)NC(=O)C(CC1=CC=CC=C1)NC(=O)C(CC1=CC=CC=C1)N(C(C)=O)[Si](C)(C)C(C)(C)C	4052.3	Standard non polar	33892256
Triletide,2TBDMS,isomer #3	COC(=O)C(CC1=CN=CN1[Si](C)(C)C(C)(C)C)NC(=O)C(CC1=CC=CC=C1)NC(=O)C(CC1=CC=CC=C1)N(C(C)=O)[Si](C)(C)C(C)(C)C	5339.6	Standard polar	33892256
Triletide,2TBDMS,isomer #4	COC(=O)C(CC1=CN=C[NH]1)N(C(=O)C(CC1=CC=CC=C1)N(C(=O)C(CC1=CC=CC=C1)NC(C)=O)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4236.7	Semi standard non polar	33892256
Triletide,2TBDMS,isomer #4	COC(=O)C(CC1=CN=C[NH]1)N(C(=O)C(CC1=CC=CC=C1)N(C(=O)C(CC1=CC=CC=C1)NC(C)=O)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4004.1	Standard non polar	33892256
Triletide,2TBDMS,isomer #4	COC(=O)C(CC1=CN=C[NH]1)N(C(=O)C(CC1=CC=CC=C1)N(C(=O)C(CC1=CC=CC=C1)NC(C)=O)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	5194.5	Standard polar	33892256
Triletide,2TBDMS,isomer #5	COC(=O)C(CC1=CN=C[NH]1)N(C(=O)C(CC1=CC=CC=C1)NC(=O)C(CC1=CC=CC=C1)N(C(C)=O)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4234.9	Semi standard non polar	33892256
Triletide,2TBDMS,isomer #5	COC(=O)C(CC1=CN=C[NH]1)N(C(=O)C(CC1=CC=CC=C1)NC(=O)C(CC1=CC=CC=C1)N(C(C)=O)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4020.7	Standard non polar	33892256
Triletide,2TBDMS,isomer #5	COC(=O)C(CC1=CN=C[NH]1)N(C(=O)C(CC1=CC=CC=C1)NC(=O)C(CC1=CC=CC=C1)N(C(C)=O)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	5206.7	Standard polar	33892256
Triletide,2TBDMS,isomer #6	COC(=O)C(CC1=CN=C[NH]1)NC(=O)C(CC1=CC=CC=C1)N(C(=O)C(CC1=CC=CC=C1)N(C(C)=O)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4233.0	Semi standard non polar	33892256
Triletide,2TBDMS,isomer #6	COC(=O)C(CC1=CN=C[NH]1)NC(=O)C(CC1=CC=CC=C1)N(C(=O)C(CC1=CC=CC=C1)N(C(C)=O)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4042.0	Standard non polar	33892256
Triletide,2TBDMS,isomer #6	COC(=O)C(CC1=CN=C[NH]1)NC(=O)C(CC1=CC=CC=C1)N(C(=O)C(CC1=CC=CC=C1)N(C(C)=O)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	5215.4	Standard polar	33892256
Triletide,3TBDMS,isomer #1	COC(=O)C(CC1=CN=CN1[Si](C)(C)C(C)(C)C)N(C(=O)C(CC1=CC=CC=C1)N(C(=O)C(CC1=CC=CC=C1)NC(C)=O)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4517.8	Semi standard non polar	33892256
Triletide,3TBDMS,isomer #1	COC(=O)C(CC1=CN=CN1[Si](C)(C)C(C)(C)C)N(C(=O)C(CC1=CC=CC=C1)N(C(=O)C(CC1=CC=CC=C1)NC(C)=O)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4214.5	Standard non polar	33892256
Triletide,3TBDMS,isomer #1	COC(=O)C(CC1=CN=CN1[Si](C)(C)C(C)(C)C)N(C(=O)C(CC1=CC=CC=C1)N(C(=O)C(CC1=CC=CC=C1)NC(C)=O)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	5068.0	Standard polar	33892256
Triletide,3TBDMS,isomer #2	COC(=O)C(CC1=CN=CN1[Si](C)(C)C(C)(C)C)N(C(=O)C(CC1=CC=CC=C1)NC(=O)C(CC1=CC=CC=C1)N(C(C)=O)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4526.6	Semi standard non polar	33892256
Triletide,3TBDMS,isomer #2	COC(=O)C(CC1=CN=CN1[Si](C)(C)C(C)(C)C)N(C(=O)C(CC1=CC=CC=C1)NC(=O)C(CC1=CC=CC=C1)N(C(C)=O)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4231.4	Standard non polar	33892256
Triletide,3TBDMS,isomer #2	COC(=O)C(CC1=CN=CN1[Si](C)(C)C(C)(C)C)N(C(=O)C(CC1=CC=CC=C1)NC(=O)C(CC1=CC=CC=C1)N(C(C)=O)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	5081.0	Standard polar	33892256
Triletide,3TBDMS,isomer #3	COC(=O)C(CC1=CN=CN1[Si](C)(C)C(C)(C)C)NC(=O)C(CC1=CC=CC=C1)N(C(=O)C(CC1=CC=CC=C1)N(C(C)=O)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4504.8	Semi standard non polar	33892256
Triletide,3TBDMS,isomer #3	COC(=O)C(CC1=CN=CN1[Si](C)(C)C(C)(C)C)NC(=O)C(CC1=CC=CC=C1)N(C(=O)C(CC1=CC=CC=C1)N(C(C)=O)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4242.3	Standard non polar	33892256
Triletide,3TBDMS,isomer #3	COC(=O)C(CC1=CN=CN1[Si](C)(C)C(C)(C)C)NC(=O)C(CC1=CC=CC=C1)N(C(=O)C(CC1=CC=CC=C1)N(C(C)=O)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	5086.0	Standard polar	33892256
Triletide,3TBDMS,isomer #4	COC(=O)C(CC1=CN=C[NH]1)N(C(=O)C(CC1=CC=CC=C1)N(C(=O)C(CC1=CC=CC=C1)N(C(C)=O)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4421.6	Semi standard non polar	33892256
Triletide,3TBDMS,isomer #4	COC(=O)C(CC1=CN=C[NH]1)N(C(=O)C(CC1=CC=CC=C1)N(C(=O)C(CC1=CC=CC=C1)N(C(C)=O)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4208.5	Standard non polar	33892256
Triletide,3TBDMS,isomer #4	COC(=O)C(CC1=CN=C[NH]1)N(C(=O)C(CC1=CC=CC=C1)N(C(=O)C(CC1=CC=CC=C1)N(C(C)=O)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4948.5	Standard polar	33892256

Spectra

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

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

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

53461776

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 Triletide (HMDB0259226)

MOL for HMDB0259226 (Triletide)

3D MOL for HMDB0259226 (Triletide)

3D SDF for HMDB0259226 (Triletide)

3D-SDF for HMDB0259226 (Triletide)

PDB for HMDB0259226 (Triletide)

3D PDB for HMDB0259226 (Triletide)

SMILES for HMDB0259226 (Triletide)

INCHI for HMDB0259226 (Triletide)

Structure for HMDB0259226 (Triletide)

3D Structure for HMDB0259226 (Triletide)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized