Hmdb loader

Showing metabocard for Ditekiren (HMDB0251488)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-11 08:50:58 UTC
Update Date2021-09-26 23:03:30 UTC
HMDB IDHMDB0251488
Secondary Accession NumbersNone
Metabolite Identification
Common NameDitekiren
DescriptionDitekiren belongs to the class of organic compounds known as hybrid peptides. Hybrid peptides are compounds containing at least two different types of amino acids (alpha, beta, gamma, delta) linked to each other through a peptide bond. Based on a literature review a significant number of articles have been published on Ditekiren. This compound has been identified in human blood as reported by (PMID: 31557052 ). Ditekiren is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Ditekiren 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
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0251488 (Ditekiren)


  Mrv1652309112110512D          

 67 70  0  0  0  0            999 V2000
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M  END
Download

3D MOL for HMDB0251488 (Ditekiren)

HMDB0251488
     RDKit          3D
Ditekiren
142145  0  0  0  0  0  0  0  0999 V2000
    8.9138    4.1270    0.2271 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4764    3.1117   -0.7197 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5101    2.0031   -1.0130 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2121    1.0977   -2.0224 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0193    1.2520    0.1703 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0961    0.2091   -0.0238 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7290    0.0344    0.2255 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0747    0.9422    0.7690 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0205   -1.2164   -0.1530 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

3D SDF for HMDB0251488 (Ditekiren)


  Mrv1652309112110512D          

 67 70  0  0  0  0            999 V2000
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M  END
> <DATABASE_ID>
HMDB0251488

> <DATABASE_NAME>
hmdb

> <SMILES>
CCC(C)C(NC(=O)C(CC(O)C(CC(C)C)NC(=O)C(CC1=CN=CN1)N(C)C(=O)C(CC1=CC=CC=C1)NC(=O)C1CCCN1C(=O)OC(C)(C)C)C(C)C)C(=O)NCC1=CC=CC=N1

> <INCHI_IDENTIFIER>
InChI=1S/C50H75N9O8/c1-11-33(6)43(47(64)53-29-35-20-15-16-22-52-35)57-44(61)37(32(4)5)27-42(60)38(24-31(2)3)55-46(63)41(26-36-28-51-30-54-36)58(10)48(65)39(25-34-18-13-12-14-19-34)56-45(62)40-21-17-23-59(40)49(66)67-50(7,8)9/h12-16,18-20,22,28,30-33,37-43,60H,11,17,21,23-27,29H2,1-10H3,(H,51,54)(H,53,64)(H,55,63)(H,56,62)(H,57,61)

> <INCHI_KEY>
SASWSEQJAITMKS-UHFFFAOYSA-N

> <FORMULA>
C50H75N9O8

> <MOLECULAR_WEIGHT>
930.205

> <EXACT_MASS>
929.573860411

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
142

> <JCHEM_AVERAGE_POLARIZABILITY>
100.9132805069909

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
tert-butyl 2-[(1-{[1-({3-hydroxy-6-methyl-1-[(2-methyl-1-{[(pyridin-2-yl)methyl]carbamoyl}butyl)carbamoyl]-1-(propan-2-yl)heptan-4-yl}carbamoyl)-2-(1H-imidazol-5-yl)ethyl](methyl)carbamoyl}-2-phenylethyl)carbamoyl]pyrrolidine-1-carboxylate

> <ALOGPS_LOGP>
3.97

> <JCHEM_LOGP>
3.758037992666665

> <ALOGPS_LOGS>
-5.16

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
12.57910666417586

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.05292118116596

> <JCHEM_PKA_STRONGEST_BASIC>
6.744037211690729

> <JCHEM_POLAR_SURFACE_AREA>
228.04999999999998

> <JCHEM_REFRACTIVITY>
254.3149

> <JCHEM_ROTATABLE_BOND_COUNT>
25

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.50e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tert-butyl 2-({1-[(1-{[3-hydroxy-1-isopropyl-6-methyl-1-({2-methyl-1-[(pyridin-2-ylmethyl)carbamoyl]butyl}carbamoyl)heptan-4-yl]carbamoyl}-2-(3H-imidazol-4-yl)ethyl)(methyl)carbamoyl]-2-phenylethyl}carbamoyl)pyrrolidine-1-carboxylate

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0251488 (Ditekiren)

HMDB0251488
     RDKit          3D
Ditekiren
142145  0  0  0  0  0  0  0  0999 V2000
    8.9138    4.1270    0.2271 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4764    3.1117   -0.7197 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5101    2.0031   -1.0130 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2121    1.0977   -2.0224 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0193    1.2520    0.1703 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0961    0.2091   -0.0238 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7290    0.0344    0.2255 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0747    0.9422    0.7690 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0205   -1.2164   -0.1530 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7092   -1.5051    0.3918 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5495   -0.6403    0.2168 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2239   -0.3751   -1.1302 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2339   -1.0875    0.7922 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1031   -1.7290    2.0860 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.1773    0.6321    0.0361 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.1585    1.3225    2.3295 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0846   -0.0918    0.7896 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.1855   -0.6138    1.4968 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.8494    1.1935    1.6244 N   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

PDB for HMDB0251488 (Ditekiren)

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      12.206 -20.777   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      13.630 -21.364   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      14.850 -20.424   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      16.274 -21.011   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      14.647 -18.898   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      13.223 -18.311   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      13.020 -16.784   0.000  0.00  0.00           O+0
HETATM    8  N   UNK     0      12.003 -19.250   0.000  0.00  0.00           N+0
HETATM    9  C   UNK     0      10.579 -18.663   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       9.359 -19.602   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       9.563 -21.129   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       8.342 -22.068   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       6.919 -21.481   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       6.715 -19.955   0.000  0.00  0.00           C+0
HETATM   15  N   UNK     0       7.935 -19.015   0.000  0.00  0.00           N+0
HETATM   16  N   UNK     0      15.867 -17.958   0.000  0.00  0.00           N+0
HETATM   17  C   UNK     0      17.291 -18.545   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      17.494 -20.072   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0      18.511 -17.606   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      19.935 -18.193   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      21.155 -17.254   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      22.579 -17.841   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      22.782 -19.367   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      21.562 -20.307   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      21.766 -21.833   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      20.138 -19.720   0.000  0.00  0.00           C+0
HETATM   27  N   UNK     0      23.799 -16.902   0.000  0.00  0.00           N+0
HETATM   28  C   UNK     0      25.223 -17.489   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      25.426 -19.015   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0      26.443 -16.549   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      26.240 -15.023   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      24.816 -14.436   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      24.454 -12.939   0.000  0.00  0.00           C+0
HETATM   34  N   UNK     0      22.919 -12.820   0.000  0.00  0.00           N+0
HETATM   35  C   UNK     0      22.332 -14.244   0.000  0.00  0.00           C+0
HETATM   36  N   UNK     0      23.505 -15.242   0.000  0.00  0.00           N+0
HETATM   37  N   UNK     0      27.867 -17.136   0.000  0.00  0.00           N+0
HETATM   38  C   UNK     0      28.070 -18.663   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      29.087 -16.197   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0      28.884 -14.670   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0      30.511 -16.784   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      31.731 -15.845   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      33.155 -16.432   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      34.375 -15.492   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      35.799 -16.080   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      36.002 -17.606   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      34.782 -18.545   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      33.358 -17.958   0.000  0.00  0.00           C+0
HETATM   49  N   UNK     0      30.714 -18.311   0.000  0.00  0.00           N+0
HETATM   50  C   UNK     0      29.494 -19.250   0.000  0.00  0.00           C+0
HETATM   51  O   UNK     0      27.997 -19.612   0.000  0.00  0.00           O+0
HETATM   52  C   UNK     0      29.698 -20.777   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      31.052 -21.509   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      30.774 -23.024   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      29.247 -23.227   0.000  0.00  0.00           C+0
HETATM   56  N   UNK     0      28.582 -21.838   0.000  0.00  0.00           N+0
HETATM   57  C   UNK     0      27.067 -21.560   0.000  0.00  0.00           C+0
HETATM   58  O   UNK     0      26.551 -20.109   0.000  0.00  0.00           O+0
HETATM   59  O   UNK     0      26.069 -22.733   0.000  0.00  0.00           O+0
HETATM   60  C   UNK     0      26.585 -24.183   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0      27.102 -25.634   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0      25.135 -24.700   0.000  0.00  0.00           C+0
HETATM   63  C   UNK     0      28.036 -23.667   0.000  0.00  0.00           C+0
HETATM   64  O   UNK     0      20.952 -15.727   0.000  0.00  0.00           O+0
HETATM   65  C   UNK     0      18.308 -16.080   0.000  0.00  0.00           C+0
HETATM   66  C   UNK     0      19.528 -15.140   0.000  0.00  0.00           C+0
HETATM   67  C   UNK     0      16.884 -15.492   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6   16                                                  
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   15                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   10                                                       
CONECT   16    5   17                                                       
CONECT   17   16   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   20   65                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22   64                                                  
CONECT   22   21   23   27                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24                                                            
CONECT   27   22   28                                                       
CONECT   28   27   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28   31   37                                                  
CONECT   31   30   32                                                       
CONECT   32   31   33   36                                                  
CONECT   33   32   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35   32                                                       
CONECT   37   30   38   39                                                  
CONECT   38   37                                                            
CONECT   39   37   40   41                                                  
CONECT   40   39                                                            
CONECT   41   39   42   49                                                  
CONECT   42   41   43                                                       
CONECT   43   42   44   48                                                  
CONECT   44   43   45                                                       
CONECT   45   44   46                                                       
CONECT   46   45   47                                                       
CONECT   47   46   48                                                       
CONECT   48   47   43                                                       
CONECT   49   41   50                                                       
CONECT   50   49   51   52                                                  
CONECT   51   50                                                            
CONECT   52   50   53   56                                                  
CONECT   53   52   54                                                       
CONECT   54   53   55                                                       
CONECT   55   54   56                                                       
CONECT   56   55   52   57                                                  
CONECT   57   56   58   59                                                  
CONECT   58   57                                                            
CONECT   59   57   60                                                       
CONECT   60   59   61   62   63                                             
CONECT   61   60                                                            
CONECT   62   60                                                            
CONECT   63   60                                                            
CONECT   64   21                                                            
CONECT   65   19   66   67                                                  
CONECT   66   65                                                            
CONECT   67   65                                                            
MASTER        0    0    0    0    0    0    0    0   67    0  140    0
END
Download

3D PDB for HMDB0251488 (Ditekiren)

COMPND    HMDB0251488
HETATM    1  C1  UNL     1       8.914   4.127   0.227  1.00  0.00           C  
HETATM    2  C2  UNL     1       9.476   3.112  -0.720  1.00  0.00           C  
HETATM    3  C3  UNL     1       8.510   2.003  -1.013  1.00  0.00           C  
HETATM    4  C4  UNL     1       9.212   1.098  -2.022  1.00  0.00           C  
HETATM    5  C5  UNL     1       8.019   1.252   0.170  1.00  0.00           C  
HETATM    6  N1  UNL     1       7.096   0.209  -0.024  1.00  0.00           N  
HETATM    7  C6  UNL     1       5.729   0.034   0.225  1.00  0.00           C  
HETATM    8  O1  UNL     1       5.075   0.942   0.769  1.00  0.00           O  
HETATM    9  C7  UNL     1       5.020  -1.216  -0.153  1.00  0.00           C  
HETATM   10  C8  UNL     1       3.709  -1.505   0.392  1.00  0.00           C  
HETATM   11  C9  UNL     1       2.549  -0.640   0.217  1.00  0.00           C  
HETATM   12  O2  UNL     1       2.224  -0.375  -1.130  1.00  0.00           O  
HETATM   13  C10 UNL     1       1.234  -1.088   0.792  1.00  0.00           C  
HETATM   14  C11 UNL     1       1.103  -1.729   2.086  1.00  0.00           C  
HETATM   15  C12 UNL     1       1.704  -3.046   2.391  1.00  0.00           C  
HETATM   16  C13 UNL     1       1.154  -4.136   1.441  1.00  0.00           C  
HETATM   17  C14 UNL     1       1.191  -3.553   3.776  1.00  0.00           C  
HETATM   18  N2  UNL     1       0.236  -0.003   0.719  1.00  0.00           N  
HETATM   19  C15 UNL     1      -1.031  -0.252   0.208  1.00  0.00           C  
HETATM   20  O3  UNL     1      -1.248  -1.469  -0.193  1.00  0.00           O  
HETATM   21  C16 UNL     1      -2.177   0.632   0.036  1.00  0.00           C  
HETATM   22  C17 UNL     1      -1.906   2.079  -0.159  1.00  0.00           C  
HETATM   23  C18 UNL     1      -1.256   2.751   0.986  1.00  0.00           C  
HETATM   24  C19 UNL     1      -1.206   2.321   2.304  1.00  0.00           C  
HETATM   25  N3  UNL     1      -0.507   3.192   3.030  1.00  0.00           N  
HETATM   26  C20 UNL     1      -0.099   4.183   2.205  1.00  0.00           C  
HETATM   27  N4  UNL     1      -0.566   3.893   0.977  1.00  0.00           N  
HETATM   28  N5  UNL     1      -3.183   0.172  -0.903  1.00  0.00           N  
HETATM   29  C21 UNL     1      -2.760   0.046  -2.283  1.00  0.00           C  
HETATM   30  C22 UNL     1      -4.501  -0.189  -0.556  1.00  0.00           C  
HETATM   31  O4  UNL     1      -4.806  -0.127   0.660  1.00  0.00           O  
HETATM   32  C23 UNL     1      -5.497  -0.620  -1.528  1.00  0.00           C  
HETATM   33  C24 UNL     1      -5.862   0.359  -2.601  1.00  0.00           C  
HETATM   34  C25 UNL     1      -6.421   1.640  -2.156  1.00  0.00           C  
HETATM   35  C26 UNL     1      -5.530   2.699  -1.939  1.00  0.00           C  
HETATM   36  C27 UNL     1      -6.073   3.904  -1.559  1.00  0.00           C  
HETATM   37  C28 UNL     1      -7.425   4.095  -1.391  1.00  0.00           C  
HETATM   38  C29 UNL     1      -8.282   3.055  -1.605  1.00  0.00           C  
HETATM   39  C30 UNL     1      -7.757   1.837  -1.986  1.00  0.00           C  
HETATM   40  N6  UNL     1      -6.751  -1.102  -0.896  1.00  0.00           N  
HETATM   41  C31 UNL     1      -7.192  -2.416  -1.101  1.00  0.00           C  
HETATM   42  O5  UNL     1      -6.465  -3.189  -1.852  1.00  0.00           O  
HETATM   43  C32 UNL     1      -8.412  -2.975  -0.528  1.00  0.00           C  
HETATM   44  C33 UNL     1      -8.160  -4.157   0.410  1.00  0.00           C  
HETATM   45  C34 UNL     1      -9.007  -3.841   1.644  1.00  0.00           C  
HETATM   46  C35 UNL     1      -8.951  -2.314   1.650  1.00  0.00           C  
HETATM   47  N7  UNL     1      -9.225  -2.072   0.233  1.00  0.00           N  
HETATM   48  C36 UNL     1     -10.202  -1.143  -0.204  1.00  0.00           C  
HETATM   49  O6  UNL     1     -10.372  -0.919  -1.454  1.00  0.00           O  
HETATM   50  O7  UNL     1     -11.019  -0.445   0.669  1.00  0.00           O  
HETATM   51  C37 UNL     1     -12.012   0.470   0.325  1.00  0.00           C  
HETATM   52  C38 UNL     1     -13.091  -0.173  -0.551  1.00  0.00           C  
HETATM   53  C39 UNL     1     -12.702   0.922   1.587  1.00  0.00           C  
HETATM   54  C40 UNL     1     -11.489   1.679  -0.394  1.00  0.00           C  
HETATM   55  C41 UNL     1       5.255  -1.411  -1.619  1.00  0.00           C  
HETATM   56  C42 UNL     1       4.622  -2.596  -2.260  1.00  0.00           C  
HETATM   57  C43 UNL     1       5.067  -0.189  -2.472  1.00  0.00           C  
HETATM   58  C44 UNL     1       9.101   0.851   1.149  1.00  0.00           C  
HETATM   59  O8  UNL     1       9.158   1.323   2.329  1.00  0.00           O  
HETATM   60  N8  UNL     1      10.085  -0.092   0.790  1.00  0.00           N  
HETATM   61  C45 UNL     1      11.186  -0.614   1.497  1.00  0.00           C  
HETATM   62  C46 UNL     1      12.498  -0.016   1.313  1.00  0.00           C  
HETATM   63  C47 UNL     1      13.457  -0.867   0.720  1.00  0.00           C  
HETATM   64  C48 UNL     1      14.737  -0.441   0.472  1.00  0.00           C  
HETATM   65  C49 UNL     1      15.080   0.845   0.813  1.00  0.00           C  
HETATM   66  C50 UNL     1      14.117   1.647   1.391  1.00  0.00           C  
HETATM   67  N9  UNL     1      12.849   1.193   1.624  1.00  0.00           N  
HETATM   68  H1  UNL     1       9.710   4.870   0.462  1.00  0.00           H  
HETATM   69  H2  UNL     1       8.475   3.674   1.105  1.00  0.00           H  
HETATM   70  H3  UNL     1       8.109   4.673  -0.330  1.00  0.00           H  
HETATM   71  H4  UNL     1       9.751   3.560  -1.702  1.00  0.00           H  
HETATM   72  H5  UNL     1      10.426   2.670  -0.305  1.00  0.00           H  
HETATM   73  H6  UNL     1       7.650   2.462  -1.575  1.00  0.00           H  
HETATM   74  H7  UNL     1      10.297   1.119  -1.796  1.00  0.00           H  
HETATM   75  H8  UNL     1       8.756   0.118  -2.114  1.00  0.00           H  
HETATM   76  H9  UNL     1       9.134   1.636  -3.012  1.00  0.00           H  
HETATM   77  H10 UNL     1       7.428   2.045   0.764  1.00  0.00           H  
HETATM   78  H11 UNL     1       7.549  -0.708  -0.455  1.00  0.00           H  
HETATM   79  H12 UNL     1       5.684  -2.024   0.338  1.00  0.00           H  
HETATM   80  H13 UNL     1       3.903  -1.504   1.540  1.00  0.00           H  
HETATM   81  H14 UNL     1       3.458  -2.565   0.199  1.00  0.00           H  
HETATM   82  H15 UNL     1       2.757   0.354   0.661  1.00  0.00           H  
HETATM   83  H16 UNL     1       2.363   0.587  -1.278  1.00  0.00           H  
HETATM   84  H17 UNL     1       0.784  -1.865   0.039  1.00  0.00           H  
HETATM   85  H18 UNL     1       1.249  -0.999   2.960  1.00  0.00           H  
HETATM   86  H19 UNL     1      -0.033  -1.915   2.211  1.00  0.00           H  
HETATM   87  H20 UNL     1       2.776  -3.176   2.355  1.00  0.00           H  
HETATM   88  H21 UNL     1       0.046  -4.047   1.429  1.00  0.00           H  
HETATM   89  H22 UNL     1       1.599  -4.023   0.439  1.00  0.00           H  
HETATM   90  H23 UNL     1       1.480  -5.122   1.825  1.00  0.00           H  
HETATM   91  H24 UNL     1       1.843  -3.014   4.493  1.00  0.00           H  
HETATM   92  H25 UNL     1       0.115  -3.354   3.878  1.00  0.00           H  
HETATM   93  H26 UNL     1       1.428  -4.631   3.826  1.00  0.00           H  
HETATM   94  H27 UNL     1       0.612   0.916   1.058  1.00  0.00           H  
HETATM   95  H28 UNL     1      -2.742   0.573   1.049  1.00  0.00           H  
HETATM   96  H29 UNL     1      -2.874   2.646  -0.359  1.00  0.00           H  
HETATM   97  H30 UNL     1      -1.294   2.269  -1.063  1.00  0.00           H  
HETATM   98  H31 UNL     1      -1.656   1.408   2.724  1.00  0.00           H  
HETATM   99  H32 UNL     1       0.492   5.055   2.473  1.00  0.00           H  
HETATM  100  H33 UNL     1      -0.390   4.499   0.152  1.00  0.00           H  
HETATM  101  H34 UNL     1      -2.811   1.017  -2.765  1.00  0.00           H  
HETATM  102  H35 UNL     1      -3.200  -0.809  -2.813  1.00  0.00           H  
HETATM  103  H36 UNL     1      -1.650  -0.214  -2.238  1.00  0.00           H  
HETATM  104  H37 UNL     1      -5.130  -1.538  -2.105  1.00  0.00           H  
HETATM  105  H38 UNL     1      -5.035   0.500  -3.323  1.00  0.00           H  
HETATM  106  H39 UNL     1      -6.659  -0.181  -3.225  1.00  0.00           H  
HETATM  107  H40 UNL     1      -4.485   2.551  -2.083  1.00  0.00           H  
HETATM  108  H41 UNL     1      -5.441   4.766  -1.376  1.00  0.00           H  
HETATM  109  H42 UNL     1      -7.835   5.065  -1.095  1.00  0.00           H  
HETATM  110  H43 UNL     1      -9.331   3.188  -1.479  1.00  0.00           H  
HETATM  111  H44 UNL     1      -8.482   1.045  -2.143  1.00  0.00           H  
HETATM  112  H45 UNL     1      -7.269  -0.441  -0.314  1.00  0.00           H  
HETATM  113  H46 UNL     1      -9.041  -3.364  -1.405  1.00  0.00           H  
HETATM  114  H47 UNL     1      -7.117  -4.227   0.711  1.00  0.00           H  
HETATM  115  H48 UNL     1      -8.544  -5.068  -0.048  1.00  0.00           H  
HETATM  116  H49 UNL     1      -8.638  -4.290   2.563  1.00  0.00           H  
HETATM  117  H50 UNL     1     -10.061  -4.101   1.453  1.00  0.00           H  
HETATM  118  H51 UNL     1      -7.987  -1.938   1.989  1.00  0.00           H  
HETATM  119  H52 UNL     1      -9.743  -1.933   2.314  1.00  0.00           H  
HETATM  120  H53 UNL     1     -12.775  -0.133  -1.622  1.00  0.00           H  
HETATM  121  H54 UNL     1     -13.206  -1.237  -0.280  1.00  0.00           H  
HETATM  122  H55 UNL     1     -14.027   0.345  -0.340  1.00  0.00           H  
HETATM  123  H56 UNL     1     -11.988   1.411   2.300  1.00  0.00           H  
HETATM  124  H57 UNL     1     -13.145   0.061   2.127  1.00  0.00           H  
HETATM  125  H58 UNL     1     -13.514   1.649   1.390  1.00  0.00           H  
HETATM  126  H59 UNL     1     -10.871   1.391  -1.281  1.00  0.00           H  
HETATM  127  H60 UNL     1     -10.981   2.347   0.308  1.00  0.00           H  
HETATM  128  H61 UNL     1     -12.369   2.243  -0.814  1.00  0.00           H  
HETATM  129  H62 UNL     1       6.377  -1.630  -1.718  1.00  0.00           H  
HETATM  130  H63 UNL     1       5.330  -3.159  -2.950  1.00  0.00           H  
HETATM  131  H64 UNL     1       3.771  -2.320  -2.923  1.00  0.00           H  
HETATM  132  H65 UNL     1       4.333  -3.387  -1.501  1.00  0.00           H  
HETATM  133  H66 UNL     1       4.666   0.697  -1.918  1.00  0.00           H  
HETATM  134  H67 UNL     1       4.445  -0.415  -3.390  1.00  0.00           H  
HETATM  135  H68 UNL     1       6.035   0.201  -2.921  1.00  0.00           H  
HETATM  136  H69 UNL     1       9.966  -0.509  -0.201  1.00  0.00           H  
HETATM  137  H70 UNL     1      10.967  -0.531   2.625  1.00  0.00           H  
HETATM  138  H71 UNL     1      11.198  -1.740   1.361  1.00  0.00           H  
HETATM  139  H72 UNL     1      13.200  -1.881   0.449  1.00  0.00           H  
HETATM  140  H73 UNL     1      15.479  -1.102   0.017  1.00  0.00           H  
HETATM  141  H74 UNL     1      16.092   1.190   0.623  1.00  0.00           H  
HETATM  142  H75 UNL     1      14.369   2.646   1.655  1.00  0.00           H  
CONECT    1    2   68   69   70
CONECT    2    3   71   72
CONECT    3    4    5   73
CONECT    4   74   75   76
CONECT    5    6   58   77
CONECT    6    7   78
CONECT    7    8    8    9
CONECT    9   10   55   79
CONECT   10   11   80   81
CONECT   11   12   13   82
CONECT   12   83
CONECT   13   14   18   84
CONECT   14   15   85   86
CONECT   15   16   17   87
CONECT   16   88   89   90
CONECT   17   91   92   93
CONECT   18   19   94
CONECT   19   20   20   21
CONECT   21   22   28   95
CONECT   22   23   96   97
CONECT   23   24   24   27
CONECT   24   25   98
CONECT   25   26   26
CONECT   26   27   99
CONECT   27  100
CONECT   28   29   30
CONECT   29  101  102  103
CONECT   30   31   31   32
CONECT   32   33   40  104
CONECT   33   34  105  106
CONECT   34   35   35   39
CONECT   35   36  107
CONECT   36   37   37  108
CONECT   37   38  109
CONECT   38   39   39  110
CONECT   39  111
CONECT   40   41  112
CONECT   41   42   42   43
CONECT   43   44   47  113
CONECT   44   45  114  115
CONECT   45   46  116  117
CONECT   46   47  118  119
CONECT   47   48
CONECT   48   49   49   50
CONECT   50   51
CONECT   51   52   53   54
CONECT   52  120  121  122
CONECT   53  123  124  125
CONECT   54  126  127  128
CONECT   55   56   57  129
CONECT   56  130  131  132
CONECT   57  133  134  135
CONECT   58   59   59   60
CONECT   60   61  136
CONECT   61   62  137  138
CONECT   62   63   63   67
CONECT   63   64  139
CONECT   64   65   65  140
CONECT   65   66  141
CONECT   66   67   67  142
END
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SMILES for HMDB0251488 (Ditekiren)

CCC(C)C(NC(=O)C(CC(O)C(CC(C)C)NC(=O)C(CC1=CN=CN1)N(C)C(=O)C(CC1=CC=CC=C1)NC(=O)C1CCCN1C(=O)OC(C)(C)C)C(C)C)C(=O)NCC1=CC=CC=N1
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INCHI for HMDB0251488 (Ditekiren)

InChI=1S/C50H75N9O8/c1-11-33(6)43(47(64)53-29-35-20-15-16-22-52-35)57-44(61)37(32(4)5)27-42(60)38(24-31(2)3)55-46(63)41(26-36-28-51-30-54-36)58(10)48(65)39(25-34-18-13-12-14-19-34)56-45(62)40-21-17-23-59(40)49(66)67-50(7,8)9/h12-16,18-20,22,28,30-33,37-43,60H,11,17,21,23-27,29H2,1-10H3,(H,51,54)(H,53,64)(H,55,63)(H,56,62)(H,57,61)
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View in JSmolView Stereo Labels
SynonymsNot Available
Chemical FormulaC50H75N9O8
Average Molecular Weight930.205
Monoisotopic Molecular Weight929.573860411
IUPAC Nametert-butyl 2-[(1-{[1-({3-hydroxy-6-methyl-1-[(2-methyl-1-{[(pyridin-2-yl)methyl]carbamoyl}butyl)carbamoyl]-1-(propan-2-yl)heptan-4-yl}carbamoyl)-2-(1H-imidazol-5-yl)ethyl](methyl)carbamoyl}-2-phenylethyl)carbamoyl]pyrrolidine-1-carboxylate
Traditional Nametert-butyl 2-({1-[(1-{[3-hydroxy-1-isopropyl-6-methyl-1-({2-methyl-1-[(pyridin-2-ylmethyl)carbamoyl]butyl}carbamoyl)heptan-4-yl]carbamoyl}-2-(3H-imidazol-4-yl)ethyl)(methyl)carbamoyl]-2-phenylethyl}carbamoyl)pyrrolidine-1-carboxylate
CAS Registry NumberNot Available
SMILES
CCC(C)C(NC(=O)C(CC(O)C(CC(C)C)NC(=O)C(CC1=CN=CN1)N(C)C(=O)C(CC1=CC=CC=C1)NC(=O)C1CCCN1C(=O)OC(C)(C)C)C(C)C)C(=O)NCC1=CC=CC=N1
InChI Identifier
InChI=1S/C50H75N9O8/c1-11-33(6)43(47(64)53-29-35-20-15-16-22-52-35)57-44(61)37(32(4)5)27-42(60)38(24-31(2)3)55-46(63)41(26-36-28-51-30-54-36)58(10)48(65)39(25-34-18-13-12-14-19-34)56-45(62)40-21-17-23-59(40)49(66)67-50(7,8)9/h12-16,18-20,22,28,30-33,37-43,60H,11,17,21,23-27,29H2,1-10H3,(H,51,54)(H,53,64)(H,55,63)(H,56,62)(H,57,61)
InChI KeySASWSEQJAITMKS-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as hybrid peptides. Hybrid peptides are compounds containing at least two different types of amino acids (alpha, beta, gamma, delta) linked to each other through a peptide bond.
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassPeptidomimetics
Sub ClassHybrid peptides
Direct ParentHybrid peptides
Alternative Parents
Substituents
  • Hybrid peptide
  • Phenylalanine or derivatives
  • Histidine or derivatives
  • Isoleucine or derivatives
  • Proline or derivatives
  • N-acyl-alpha amino acid or derivatives
  • Alpha-amino acid amide
  • Amphetamine or derivatives
  • Alpha-amino acid or derivatives
  • N-substituted-alpha-amino acid
  • Pyrrolidine-2-carboxamide
  • Pyrrolidine carboxylic acid or derivatives
  • Pyrrolidine carboxylic acid
  • Imidazolyl carboxylic acid derivative
  • Fatty acyl
  • Benzenoid
  • Pyridine
  • N-acyl-amine
  • Fatty amide
  • Monocyclic benzene moiety
  • Heteroaromatic compound
  • Carbamic acid ester
  • Tertiary carboxylic acid amide
  • Pyrrolidine
  • Imidazole
  • Azole
  • Secondary carboxylic acid amide
  • Secondary alcohol
  • Carbonic acid derivative
  • Carboxamide group
  • Azacycle
  • Organoheterocyclic compound
  • Carboxylic acid derivative
  • Organic nitrogen compound
  • Organic oxygen compound
  • Organopnictogen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Organonitrogen compound
  • Carbonyl group
  • Alcohol
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological locationSource
ProcessNot Available
RoleNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
logP3.97ALOGPS
logP3.76ChemAxon
logS-5.2ALOGPS
pKa (Strongest Acidic)12.05ChemAxon
pKa (Strongest Basic)6.74ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count9ChemAxon
Hydrogen Donor Count6ChemAxon
Polar Surface Area228.05 ŲChemAxon
Rotatable Bond Count25ChemAxon
Refractivity254.31 m³·mol⁻¹ChemAxon
Polarizability100.91 ųChemAxon
Number of Rings4ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M+H]+292.58830932474
DeepCCS[M-H]-290.77930932474
DeepCCS[M-2H]-324.81230932474
DeepCCS[M+Na]+298.69530932474
AllCCS[M+H]+323.032859911
AllCCS[M+H-H2O]+323.032859911
AllCCS[M+NH4]+323.032859911
AllCCS[M+Na]+323.032859911
AllCCS[M-H]-246.632859911
AllCCS[M+Na-2H]-252.932859911
AllCCS[M+HCOO]-259.732859911

Predicted Retention Times

Underivatized

Chromatographic MethodRetention TimeReference
Predicted by Siyang on May 30, 202216.362 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20221.95 minutes32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid3793.1 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid106.2 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid290.5 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid148.1 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid147.2 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid638.5 seconds40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid643.1 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)254.8 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid1381.0 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid725.1 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid2197.0 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid403.7 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid455.6 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate94.4 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA241.1 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water9.7 seconds40023050

Predicted Kovats Retention Indices

Not Available
Spectra

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ditekiren 10V, Positive-QTOFsplash10-000x-6200218955-35138454efedd77649b82021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ditekiren 20V, Positive-QTOFsplash10-0a4l-5230039670-f6cc2fa0359a7cae51402021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ditekiren 40V, Positive-QTOFsplash10-014i-8359151010-8eb500d39b54804d9ad32021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ditekiren 10V, Negative-QTOFsplash10-004i-1243300319-4fc99644081c10687a6a2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ditekiren 20V, Negative-QTOFsplash10-002f-8723627911-f263ef172df2c6e74bbb2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ditekiren 40V, Negative-QTOFsplash10-06dl-6505359460-b07dc1e2c8303b1b382b2021-10-12Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen Locations
  • Blood
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodDetected but not QuantifiedNot QuantifiedNot SpecifiedNot SpecifiedNormal details
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID8186642
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound10011063
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. 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 ]