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Showing metabocard for Cyclo(D-Trp-D-Asp-Pro-D-Ile-Leu) (HMDB0250629)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-11 07:43:28 UTC
Update Date2021-09-26 23:02:12 UTC
HMDB IDHMDB0250629
Secondary Accession NumbersNone
Metabolite Identification
Common NameCyclo(D-Trp-D-Asp-Pro-D-Ile-Leu)
DescriptionCyclo(D-Trp-D-Asp-Pro-D-Ile-Leu), also known as D-asp-pro-D-ile-leu-D-TRP or JKC 301, 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 small amount of articles have been published on Cyclo(D-Trp-D-Asp-Pro-D-Ile-Leu). This compound has been identified in human blood as reported by (PMID: 31557052 ). Cyclo(d-trp-d-asp-pro-d-ile-leu) is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Cyclo(D-Trp-D-Asp-Pro-D-Ile-Leu) is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.
Structure
Thumb
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0250629 (Cyclo(D-Trp-D-Asp-Pro-D-Ile-Leu))

  Mrv1652309112109432D          

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M  END
Download

3D MOL for HMDB0250629 (Cyclo(D-Trp-D-Asp-Pro-D-Ile-Leu))

HMDB0250629
     RDKit          3D
Cyclo(D-Trp-D-Asp-Pro-D-Ile-Leu)
 89 92  0  0  0  0  0  0  0  0999 V2000
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M  END
Download

3D SDF for HMDB0250629 (Cyclo(D-Trp-D-Asp-Pro-D-Ile-Leu))

  Mrv1652309112109432D          

 45 48  0  0  0  0            999 V2000
   -8.8937   -5.9237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3417   -5.3106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5347   -5.4822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2797   -6.2668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 43 45  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0250629

> <DATABASE_NAME>
hmdb

> <SMILES>
CCC(C)C1NC(=O)C2CCCN2C(=O)C(CC(O)=O)NC(=O)C(CC2=CNC3=CC=CC=C23)NC(=O)C(CC(C)C)NC1=O

> <INCHI_IDENTIFIER>
InChI=1S/C32H44N6O7/c1-5-18(4)27-31(44)35-22(13-17(2)3)28(41)34-23(14-19-16-33-21-10-7-6-9-20(19)21)29(42)36-24(15-26(39)40)32(45)38-12-8-11-25(38)30(43)37-27/h6-7,9-10,16-18,22-25,27,33H,5,8,11-15H2,1-4H3,(H,34,41)(H,35,44)(H,36,42)(H,37,43)(H,39,40)

> <INCHI_KEY>
KHRTUHCOJNQEQG-UHFFFAOYSA-N

> <FORMULA>
C32H44N6O7

> <MOLECULAR_WEIGHT>
624.739

> <EXACT_MASS>
624.327147781

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
89

> <JCHEM_AVERAGE_POLARIZABILITY>
65.10776713729467

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[3-(butan-2-yl)-9-[(1H-indol-3-yl)methyl]-6-(2-methylpropyl)-1,4,7,10,13-pentaoxo-hexadecahydro-1H-pyrrolo[1,2-a]1,4,7,10,13-pentaazacyclopentadecan-12-yl]acetic acid

> <ALOGPS_LOGP>
1.58

> <JCHEM_LOGP>
1.2895210843333311

> <ALOGPS_LOGS>
-3.79

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
10.687512503112037

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.044944684335124

> <JCHEM_POLAR_SURFACE_AREA>
189.79999999999998

> <JCHEM_REFRACTIVITY>
163.1872

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.01e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[9-(1H-indol-3-ylmethyl)-6-(2-methylpropyl)-1,4,7,10,13-pentaoxo-3-(sec-butyl)-dodecahydropyrrolo[1,2-a]1,4,7,10,13-pentaazacyclopentadecan-12-yl]acetic acid

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0250629 (Cyclo(D-Trp-D-Asp-Pro-D-Ile-Leu))

HMDB0250629
     RDKit          3D
Cyclo(D-Trp-D-Asp-Pro-D-Ile-Leu)
 89 92  0  0  0  0  0  0  0  0999 V2000
   -5.4709   -0.0598    2.3825 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3415    0.9307    1.2753 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4862    0.4756    0.1400 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4362    1.5636   -0.9525 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1035   -0.0035    0.5038 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3845   -0.4370   -0.6789 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1838   -1.7374   -1.1397 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2672   -1.8675   -2.4233 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8983   -2.9752   -0.4293 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2748   -3.5821   -0.1180 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0985   -4.0214    1.2999 C   0  0  0  0  0  0  0  0  0  0  0  0
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 30 74  1  0
 31 75  1  0
 32 76  1  0
 33 77  1  0
 35 78  1  0
 38 79  1  0
 39 80  1  0
 39 81  1  0
 40 82  1  0
 41 83  1  0
 41 84  1  0
 41 85  1  0
 42 86  1  0
 42 87  1  0
 42 88  1  0
 43 89  1  0
M  END
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PDB for HMDB0250629 (Cyclo(D-Trp-D-Asp-Pro-D-Ile-Leu))

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     -16.602 -11.058   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0     -15.571  -9.913   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0     -14.065 -10.233   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0     -13.589 -11.698   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0     -13.034  -9.089   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0     -11.528  -9.409   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0     -11.052 -10.874   0.000  0.00  0.00           O+0
HETATM    8  N   UNK     0     -10.497  -8.265   0.000  0.00  0.00           N+0
HETATM    9  C   UNK     0      -8.957  -8.265   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -8.187  -6.931   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      -6.647  -6.931   0.000  0.00  0.00           O+0
HETATM   12  N   UNK     0      -8.957  -5.597   0.000  0.00  0.00           N+0
HETATM   13  C   UNK     0      -8.482  -4.133   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -9.512  -2.988   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      -9.036  -1.524   0.000  0.00  0.00           O+0
HETATM   16  N   UNK     0     -11.018  -3.308   0.000  0.00  0.00           N+0
HETATM   17  C   UNK     0     -12.264  -2.403   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0     -13.671  -3.030   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0     -14.917  -2.124   0.000  0.00  0.00           O+0
HETATM   20  N   UNK     0     -13.832  -4.561   0.000  0.00  0.00           N+0
HETATM   21  C   UNK     0     -14.308  -3.097   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0     -15.848  -3.097   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0     -16.324  -4.561   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0     -15.078  -5.466   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0     -14.917  -6.998   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0     -16.163  -7.903   0.000  0.00  0.00           O+0
HETATM   27  N   UNK     0     -13.510  -7.624   0.000  0.00  0.00           N+0
HETATM   28  C   UNK     0     -12.103  -0.872   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0     -13.349   0.034   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0     -14.756  -0.593   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0     -13.188   1.565   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0      -6.975  -3.812   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -6.499  -2.348   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -7.405  -1.102   0.000  0.00  0.00           C+0
HETATM   35  N   UNK     0      -6.499   0.144   0.000  0.00  0.00           N+0
HETATM   36  C   UNK     0      -5.035  -0.332   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      -3.701   0.438   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      -2.367  -0.332   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      -2.367  -1.872   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      -3.701  -2.642   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      -5.035  -1.872   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      -8.187  -9.598   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      -6.647  -9.598   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      -5.877  -8.265   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      -5.877 -10.932   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   27                                                  
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9                                                       
CONECT    9    8   10   42                                                  
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13                                                       
CONECT   13   12   14   32                                                  
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17                                                       
CONECT   17   16   18   28                                                  
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21   24                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   20   25                                                  
CONECT   25   24   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25    5                                                       
CONECT   28   17   29                                                       
CONECT   29   28   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29                                                            
CONECT   32   13   33                                                       
CONECT   33   32   34   41                                                  
CONECT   34   33   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35   37   41                                                  
CONECT   37   36   38                                                       
CONECT   38   37   39                                                       
CONECT   39   38   40                                                       
CONECT   40   39   41                                                       
CONECT   41   40   36   33                                                  
CONECT   42    9   43                                                       
CONECT   43   42   44   45                                                  
CONECT   44   43                                                            
CONECT   45   43                                                            
MASTER        0    0    0    0    0    0    0    0   45    0   96    0
END
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3D PDB for HMDB0250629 (Cyclo(D-Trp-D-Asp-Pro-D-Ile-Leu))

COMPND    HMDB0250629
HETATM    1  C1  UNL     1      -5.471  -0.060   2.382  1.00  0.00           C  
HETATM    2  C2  UNL     1      -5.342   0.931   1.275  1.00  0.00           C  
HETATM    3  C3  UNL     1      -4.486   0.476   0.140  1.00  0.00           C  
HETATM    4  C4  UNL     1      -4.436   1.564  -0.952  1.00  0.00           C  
HETATM    5  C5  UNL     1      -3.104  -0.004   0.504  1.00  0.00           C  
HETATM    6  N1  UNL     1      -2.384  -0.437  -0.679  1.00  0.00           N  
HETATM    7  C6  UNL     1      -2.184  -1.737  -1.140  1.00  0.00           C  
HETATM    8  O1  UNL     1      -2.267  -1.868  -2.423  1.00  0.00           O  
HETATM    9  C7  UNL     1      -1.898  -2.975  -0.429  1.00  0.00           C  
HETATM   10  C8  UNL     1      -3.275  -3.582  -0.118  1.00  0.00           C  
HETATM   11  C9  UNL     1      -3.098  -4.021   1.300  1.00  0.00           C  
HETATM   12  C10 UNL     1      -1.605  -4.175   1.469  1.00  0.00           C  
HETATM   13  N2  UNL     1      -1.122  -2.951   0.752  1.00  0.00           N  
HETATM   14  C11 UNL     1      -0.147  -2.066   1.209  1.00  0.00           C  
HETATM   15  O2  UNL     1      -0.333  -1.709   2.446  1.00  0.00           O  
HETATM   16  C12 UNL     1       1.031  -1.467   0.580  1.00  0.00           C  
HETATM   17  C13 UNL     1       2.245  -2.330   0.987  1.00  0.00           C  
HETATM   18  C14 UNL     1       2.105  -3.710   0.531  1.00  0.00           C  
HETATM   19  O3  UNL     1       1.133  -4.108  -0.131  1.00  0.00           O  
HETATM   20  O4  UNL     1       3.083  -4.658   0.828  1.00  0.00           O  
HETATM   21  N3  UNL     1       1.019  -1.277  -0.836  1.00  0.00           N  
HETATM   22  C15 UNL     1       1.130  -0.127  -1.640  1.00  0.00           C  
HETATM   23  O5  UNL     1       0.259  -0.149  -2.632  1.00  0.00           O  
HETATM   24  C16 UNL     1       1.964   1.043  -1.630  1.00  0.00           C  
HETATM   25  C17 UNL     1       3.349   0.886  -2.200  1.00  0.00           C  
HETATM   26  C18 UNL     1       4.265  -0.068  -1.616  1.00  0.00           C  
HETATM   27  C19 UNL     1       4.527  -1.302  -2.165  1.00  0.00           C  
HETATM   28  N4  UNL     1       5.412  -1.929  -1.392  1.00  0.00           N  
HETATM   29  C20 UNL     1       5.733  -1.141  -0.359  1.00  0.00           C  
HETATM   30  C21 UNL     1       6.593  -1.309   0.715  1.00  0.00           C  
HETATM   31  C22 UNL     1       6.770  -0.324   1.691  1.00  0.00           C  
HETATM   32  C23 UNL     1       6.049   0.842   1.547  1.00  0.00           C  
HETATM   33  C24 UNL     1       5.200   1.014   0.492  1.00  0.00           C  
HETATM   34  C25 UNL     1       5.025   0.042  -0.471  1.00  0.00           C  
HETATM   35  N5  UNL     1       1.892   1.983  -0.542  1.00  0.00           N  
HETATM   36  C26 UNL     1       1.068   2.187   0.523  1.00  0.00           C  
HETATM   37  O6  UNL     1       1.583   2.137   1.706  1.00  0.00           O  
HETATM   38  C27 UNL     1      -0.415   2.476   0.574  1.00  0.00           C  
HETATM   39  C28 UNL     1      -0.944   2.915  -0.735  1.00  0.00           C  
HETATM   40  C29 UNL     1      -0.233   4.198  -1.140  1.00  0.00           C  
HETATM   41  C30 UNL     1      -0.800   4.610  -2.476  1.00  0.00           C  
HETATM   42  C31 UNL     1      -0.539   5.300  -0.149  1.00  0.00           C  
HETATM   43  N6  UNL     1      -1.065   1.449   1.305  1.00  0.00           N  
HETATM   44  C32 UNL     1      -2.344   0.900   1.387  1.00  0.00           C  
HETATM   45  O7  UNL     1      -3.050   1.215   2.444  1.00  0.00           O  
HETATM   46  H1  UNL     1      -4.768  -0.901   2.339  1.00  0.00           H  
HETATM   47  H2  UNL     1      -6.501  -0.533   2.300  1.00  0.00           H  
HETATM   48  H3  UNL     1      -5.479   0.427   3.399  1.00  0.00           H  
HETATM   49  H4  UNL     1      -5.077   1.924   1.696  1.00  0.00           H  
HETATM   50  H5  UNL     1      -6.375   1.127   0.824  1.00  0.00           H  
HETATM   51  H6  UNL     1      -5.080  -0.351  -0.357  1.00  0.00           H  
HETATM   52  H7  UNL     1      -3.618   1.368  -1.647  1.00  0.00           H  
HETATM   53  H8  UNL     1      -4.303   2.551  -0.483  1.00  0.00           H  
HETATM   54  H9  UNL     1      -5.439   1.570  -1.478  1.00  0.00           H  
HETATM   55  H10 UNL     1      -3.290  -1.007   1.025  1.00  0.00           H  
HETATM   56  H11 UNL     1      -1.980   0.326  -1.252  1.00  0.00           H  
HETATM   57  H12 UNL     1      -1.403  -3.734  -1.108  1.00  0.00           H  
HETATM   58  H13 UNL     1      -3.502  -4.437  -0.796  1.00  0.00           H  
HETATM   59  H14 UNL     1      -4.093  -2.873  -0.235  1.00  0.00           H  
HETATM   60  H15 UNL     1      -3.539  -5.039   1.405  1.00  0.00           H  
HETATM   61  H16 UNL     1      -3.552  -3.367   2.043  1.00  0.00           H  
HETATM   62  H17 UNL     1      -1.229  -5.058   0.920  1.00  0.00           H  
HETATM   63  H18 UNL     1      -1.397  -4.161   2.528  1.00  0.00           H  
HETATM   64  H19 UNL     1       1.264  -0.508   1.124  1.00  0.00           H  
HETATM   65  H20 UNL     1       3.147  -1.851   0.610  1.00  0.00           H  
HETATM   66  H21 UNL     1       2.293  -2.292   2.102  1.00  0.00           H  
HETATM   67  H22 UNL     1       2.856  -5.628   0.995  1.00  0.00           H  
HETATM   68  H23 UNL     1       0.899  -2.214  -1.358  1.00  0.00           H  
HETATM   69  H24 UNL     1       1.513   1.717  -2.490  1.00  0.00           H  
HETATM   70  H25 UNL     1       3.820   1.911  -2.096  1.00  0.00           H  
HETATM   71  H26 UNL     1       3.298   0.758  -3.327  1.00  0.00           H  
HETATM   72  H27 UNL     1       4.106  -1.740  -3.078  1.00  0.00           H  
HETATM   73  H28 UNL     1       5.838  -2.884  -1.506  1.00  0.00           H  
HETATM   74  H29 UNL     1       7.135  -2.240   0.783  1.00  0.00           H  
HETATM   75  H30 UNL     1       7.454  -0.512   2.505  1.00  0.00           H  
HETATM   76  H31 UNL     1       6.194   1.610   2.317  1.00  0.00           H  
HETATM   77  H32 UNL     1       4.654   1.926   0.398  1.00  0.00           H  
HETATM   78  H33 UNL     1       2.710   2.710  -0.620  1.00  0.00           H  
HETATM   79  H34 UNL     1      -0.490   3.482   1.180  1.00  0.00           H  
HETATM   80  H35 UNL     1      -0.649   2.167  -1.502  1.00  0.00           H  
HETATM   81  H36 UNL     1      -2.006   3.135  -0.670  1.00  0.00           H  
HETATM   82  H37 UNL     1       0.842   4.083  -1.251  1.00  0.00           H  
HETATM   83  H38 UNL     1      -0.182   5.427  -2.934  1.00  0.00           H  
HETATM   84  H39 UNL     1      -1.841   4.984  -2.319  1.00  0.00           H  
HETATM   85  H40 UNL     1      -0.861   3.738  -3.181  1.00  0.00           H  
HETATM   86  H41 UNL     1       0.283   5.392   0.598  1.00  0.00           H  
HETATM   87  H42 UNL     1      -0.656   6.251  -0.701  1.00  0.00           H  
HETATM   88  H43 UNL     1      -1.513   5.088   0.348  1.00  0.00           H  
HETATM   89  H44 UNL     1      -0.376   0.980   2.018  1.00  0.00           H  
CONECT    1    2   46   47   48
CONECT    2    3   49   50
CONECT    3    4    5   51
CONECT    4   52   53   54
CONECT    5    6   44   55
CONECT    6    7   56
CONECT    7    8    8    9
CONECT    9   10   13   57
CONECT   10   11   58   59
CONECT   11   12   60   61
CONECT   12   13   62   63
CONECT   13   14
CONECT   14   15   15   16
CONECT   16   17   21   64
CONECT   17   18   65   66
CONECT   18   19   19   20
CONECT   20   67
CONECT   21   22   68
CONECT   22   23   23   24
CONECT   24   25   35   69
CONECT   25   26   70   71
CONECT   26   27   27   34
CONECT   27   28   72
CONECT   28   29   73
CONECT   29   30   30   34
CONECT   30   31   74
CONECT   31   32   32   75
CONECT   32   33   76
CONECT   33   34   34   77
CONECT   35   36   78
CONECT   36   37   37   38
CONECT   38   39   43   79
CONECT   39   40   80   81
CONECT   40   41   42   82
CONECT   41   83   84   85
CONECT   42   86   87   88
CONECT   43   44   89
CONECT   44   45   45
END
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SMILES for HMDB0250629 (Cyclo(D-Trp-D-Asp-Pro-D-Ile-Leu))

CCC(C)C1NC(=O)C2CCCN2C(=O)C(CC(O)=O)NC(=O)C(CC2=CNC3=CC=CC=C23)NC(=O)C(CC(C)C)NC1=O
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INCHI for HMDB0250629 (Cyclo(D-Trp-D-Asp-Pro-D-Ile-Leu))

InChI=1S/C32H44N6O7/c1-5-18(4)27-31(44)35-22(13-17(2)3)28(41)34-23(14-19-16-33-21-10-7-6-9-20(19)21)29(42)36-24(15-26(39)40)32(45)38-12-8-11-25(38)30(43)37-27/h6-7,9-10,16-18,22-25,27,33H,5,8,11-15H2,1-4H3,(H,34,41)(H,35,44)(H,36,42)(H,37,43)(H,39,40)
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View in JSmolView Stereo Labels
Synonyms
ValueSource
D-Asp-pro-D-ile-leu-D-TRPHMDB
D-Aspartyl-prolyl-D-isoleucyl-leucyl-D-tryptophanHMDB
JKC 301HMDB
Chemical FormulaC32H44N6O7
Average Molecular Weight624.739
Monoisotopic Molecular Weight624.327147781
IUPAC Name2-[3-(butan-2-yl)-9-[(1H-indol-3-yl)methyl]-6-(2-methylpropyl)-1,4,7,10,13-pentaoxo-hexadecahydro-1H-pyrrolo[1,2-a]1,4,7,10,13-pentaazacyclopentadecan-12-yl]acetic acid
Traditional Name[9-(1H-indol-3-ylmethyl)-6-(2-methylpropyl)-1,4,7,10,13-pentaoxo-3-(sec-butyl)-dodecahydropyrrolo[1,2-a]1,4,7,10,13-pentaazacyclopentadecan-12-yl]acetic acid
CAS Registry NumberNot Available
SMILES
CCC(C)C1NC(=O)C2CCCN2C(=O)C(CC(O)=O)NC(=O)C(CC2=CNC3=CC=CC=C23)NC(=O)C(CC(C)C)NC1=O
InChI Identifier
InChI=1S/C32H44N6O7/c1-5-18(4)27-31(44)35-22(13-17(2)3)28(41)34-23(14-19-16-33-21-10-7-6-9-20(19)21)29(42)36-24(15-26(39)40)32(45)38-12-8-11-25(38)30(43)37-27/h6-7,9-10,16-18,22-25,27,33H,5,8,11-15H2,1-4H3,(H,34,41)(H,35,44)(H,36,42)(H,37,43)(H,39,40)
InChI KeyKHRTUHCOJNQEQG-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
  • Cyclic hybrid peptide
  • 3-alkylindole
  • Alpha-amino acid or derivatives
  • Indole or derivatives
  • Indole
  • Benzenoid
  • Substituted pyrrole
  • Heteroaromatic compound
  • Cyclic carboximidic acid
  • Tertiary carboxylic acid amide
  • Pyrrolidine
  • Pyrrole
  • Lactam
  • Carboxamide group
  • Azacycle
  • Organoheterocyclic compound
  • Organic 1,3-dipolar compound
  • Propargyl-type 1,3-dipolar organic compound
  • Polyol
  • Monocarboxylic acid or derivatives
  • Carboxylic acid
  • Carboxylic acid derivative
  • Organic nitrogen compound
  • Organic oxygen compound
  • Organopnictogen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Organonitrogen compound
  • Carbonyl group
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic 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
Predicted Chromatographic Properties
Spectra
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 ID10739556
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound21983464
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 ]