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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 16:29:38 UTC

Update Date

2021-09-26 23:11:39 UTC

HMDB ID

HMDB0256174

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Ac-(5H-Dibenzyl(a,d)cycloheptene-10,11-dihydroglycine-leu-asp-ile-ile-trp)

Description

Ac-(5H-Dibenzyl(a,d)cycloheptene-10,11-dihydroglycine-leu-asp-ile-ile-trp) belongs to the class of organic compounds known as oligopeptides. These are organic compounds containing a sequence of between three and ten alpha-amino acids joined by peptide bonds. Based on a literature review very few articles have been published on Ac-(5H-Dibenzyl(a,d)cycloheptene-10,11-dihydroglycine-leu-asp-ile-ile-trp). This compound has been identified in human blood as reported by (PMID: 31557052 ). Ac-(5h-dibenzyl(a,d)cycloheptene-10,11-dihydroglycine-leu-asp-ile-ile-trp) is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Ac-(5H-Dibenzyl(a,d)cycloheptene-10,11-dihydroglycine-leu-asp-ile-ile-trp) 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

  Mrv1652309112118292D          

 69 73  0  0  0  0            999 V2000
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M  END

HMDB0256174
     RDKit          3D
Ac-(5H-Dibenzyl(a,d)cycloheptene-10,11-dihydroglycine-leu-asp-ile-ile-trp)
136140  0  0  0  0  0  0  0  0999 V2000
    3.8494   -4.4553    2.4473 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8634   -3.5427    3.0269 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

  Mrv1652309112118292D          

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M  END
> <DATABASE_ID>
HMDB0256174

> <DATABASE_NAME>
hmdb

> <SMILES>
CCC(C)C(NC(=O)C(NC(=O)C(CC(O)=O)NC(=O)C(CC(C)C)NC(=O)C(NC(C)=O)C1C2=CC=CC=C2CCC2=CC=CC=C12)C(C)CC)C(=O)NC(CC1=CNC2=CC=CC=C12)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C52H67N7O10/c1-8-29(5)44(49(65)57-41(52(68)69)25-34-27-53-38-21-15-14-18-35(34)38)59-50(66)45(30(6)9-2)58-48(64)40(26-42(61)62)55-47(63)39(24-28(3)4)56-51(67)46(54-31(7)60)43-36-19-12-10-16-32(36)22-23-33-17-11-13-20-37(33)43/h10-21,27-30,39-41,43-46,53H,8-9,22-26H2,1-7H3,(H,54,60)(H,55,63)(H,56,67)(H,57,65)(H,58,64)(H,59,66)(H,61,62)(H,68,69)

> <INCHI_KEY>
HRAQSWKGRRUBDJ-UHFFFAOYSA-N

> <FORMULA>
C52H67N7O10

> <MOLECULAR_WEIGHT>
950.147

> <EXACT_MASS>
949.494941385

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
136

> <JCHEM_AVERAGE_POLARIZABILITY>
99.64633167302523

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-({1-[(1-{[1-carboxy-2-(1H-indol-3-yl)ethyl]carbamoyl}-2-methylbutyl)carbamoyl]-2-methylbutyl}carbamoyl)-3-[2-(2-acetamido-2-{tricyclo[9.4.0.0^{3,8}]pentadeca-1(15),3,5,7,11,13-hexaen-2-yl}acetamido)-4-methylpentanamido]propanoic acid

> <ALOGPS_LOGP>
3.67

> <JCHEM_LOGP>
5.307274723999998

> <ALOGPS_LOGS>
-5.62

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
4.424657614069308

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.7838011413932624

> <JCHEM_POLAR_SURFACE_AREA>
264.99

> <JCHEM_REFRACTIVITY>
256.5016000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
23

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.27e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-({1-[(1-{[1-carboxy-2-(1H-indol-3-yl)ethyl]carbamoyl}-2-methylbutyl)carbamoyl]-2-methylbutyl}carbamoyl)-3-[2-(2-acetamido-2-{tricyclo[9.4.0.0^{3,8}]pentadeca-1(15),3,5,7,11,13-hexaen-2-yl}acetamido)-4-methylpentanamido]propanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0256174
     RDKit          3D
Ac-(5H-Dibenzyl(a,d)cycloheptene-10,11-dihydroglycine-leu-asp-ile-ile-trp)
136140  0  0  0  0  0  0  0  0999 V2000
    3.8494   -4.4553    2.4473 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8634   -3.5427    3.0269 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7270   -2.1560    2.6677 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5751   -1.5786    3.5207 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6381   -1.6101    1.3219 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5917   -2.0147    0.4409 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2938   -1.5258    0.3013 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0074   -0.5609    1.1157 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -8.8246    3.1638    0.7401 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8257    4.1208    0.7590 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3359    4.4853   -0.4648 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

HEADER    PROTEIN                                 11-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-21         0                                  
HETATM    1  C   UNK     0      17.473 -25.382   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      17.843 -23.887   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      16.733 -22.819   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      15.254 -23.246   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      17.103 -21.324   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      15.993 -20.256   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      16.363 -18.761   0.000  0.00  0.00           O+0
HETATM    8  N   UNK     0      14.514 -20.684   0.000  0.00  0.00           N+0
HETATM    9  C   UNK     0      13.404 -19.616   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      13.774 -18.121   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      15.254 -17.694   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      12.664 -17.053   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      13.034 -15.558   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      11.925 -20.043   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      11.555 -21.538   0.000  0.00  0.00           O+0
HETATM   16  N   UNK     0      10.815 -18.975   0.000  0.00  0.00           N+0
HETATM   17  C   UNK     0       9.335 -19.402   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       8.226 -18.334   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       6.746 -18.761   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       6.222 -20.210   0.000  0.00  0.00           C+0
HETATM   21  N   UNK     0       4.683 -20.159   0.000  0.00  0.00           N+0
HETATM   22  C   UNK     0       4.256 -18.679   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       2.870 -18.006   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       2.760 -16.470   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       4.035 -15.607   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       5.421 -16.279   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       5.531 -17.816   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       8.965 -20.897   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0       7.486 -21.324   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0      10.075 -21.965   0.000  0.00  0.00           O+0
HETATM   31  N   UNK     0      18.583 -20.897   0.000  0.00  0.00           N+0
HETATM   32  C   UNK     0      19.692 -21.965   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      19.322 -23.460   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0      21.172 -21.538   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      21.542 -20.043   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      20.432 -18.975   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0      18.953 -19.402   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0      20.802 -17.480   0.000  0.00  0.00           O+0
HETATM   39  N   UNK     0      22.282 -22.606   0.000  0.00  0.00           N+0
HETATM   40  C   UNK     0      23.761 -22.178   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0      24.131 -20.684   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0      24.871 -23.246   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      24.501 -24.741   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      23.021 -25.168   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      22.651 -26.663   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      21.912 -24.100   0.000  0.00  0.00           C+0
HETATM   47  N   UNK     0      26.350 -22.819   0.000  0.00  0.00           N+0
HETATM   48  C   UNK     0      27.460 -23.887   0.000  0.00  0.00           C+0
HETATM   49  O   UNK     0      27.090 -25.382   0.000  0.00  0.00           O+0
HETATM   50  C   UNK     0      28.940 -23.460   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      30.049 -24.528   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      31.493 -23.991   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      31.521 -22.451   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      32.868 -21.706   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      34.188 -22.500   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0      34.160 -24.040   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0      32.812 -24.785   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0      33.014 -26.312   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0      31.946 -27.422   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0      30.413 -27.279   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0      29.720 -28.654   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0      28.182 -28.741   0.000  0.00  0.00           C+0
HETATM   63  C   UNK     0      27.338 -27.453   0.000  0.00  0.00           C+0
HETATM   64  C   UNK     0      28.031 -26.078   0.000  0.00  0.00           C+0
HETATM   65  C   UNK     0      29.569 -25.991   0.000  0.00  0.00           C+0
HETATM   66  N   UNK     0      29.310 -21.965   0.000  0.00  0.00           N+0
HETATM   67  C   UNK     0      28.200 -20.897   0.000  0.00  0.00           C+0
HETATM   68  O   UNK     0      26.720 -21.324   0.000  0.00  0.00           O+0
HETATM   69  C   UNK     0      28.570 -19.402   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   31                                                  
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9                                                       
CONECT    9    8   10   14                                                  
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13                                                       
CONECT   13   12                                                            
CONECT   14    9   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17                                                       
CONECT   17   16   18   28                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20   27                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23   27                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   22   19                                                  
CONECT   28   17   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28                                                            
CONECT   31    5   32                                                       
CONECT   32   31   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32   35   39                                                  
CONECT   35   34   36                                                       
CONECT   36   35   37   38                                                  
CONECT   37   36                                                            
CONECT   38   36                                                            
CONECT   39   34   40                                                       
CONECT   40   39   41   42                                                  
CONECT   41   40                                                            
CONECT   42   40   43   47                                                  
CONECT   43   42   44                                                       
CONECT   44   43   45   46                                                  
CONECT   45   44                                                            
CONECT   46   44                                                            
CONECT   47   42   48                                                       
CONECT   48   47   49   50                                                  
CONECT   49   48                                                            
CONECT   50   48   51   66                                                  
CONECT   51   50   52   65                                                  
CONECT   52   51   53   57                                                  
CONECT   53   52   54                                                       
CONECT   54   53   55                                                       
CONECT   55   54   56                                                       
CONECT   56   55   57                                                       
CONECT   57   56   52   58                                                  
CONECT   58   57   59                                                       
CONECT   59   58   60                                                       
CONECT   60   59   61   65                                                  
CONECT   61   60   62                                                       
CONECT   62   61   63                                                       
CONECT   63   62   64                                                       
CONECT   64   63   65                                                       
CONECT   65   64   51   60                                                  
CONECT   66   50   67                                                       
CONECT   67   66   68   69                                                  
CONECT   68   67                                                            
CONECT   69   67                                                            
MASTER        0    0    0    0    0    0    0    0   69    0  146    0
END

COMPND    HMDB0256174
HETATM    1  C1  UNL     1       3.849  -4.455   2.447  1.00  0.00           C  
HETATM    2  C2  UNL     1       2.863  -3.543   3.027  1.00  0.00           C  
HETATM    3  C3  UNL     1       2.727  -2.156   2.668  1.00  0.00           C  
HETATM    4  C4  UNL     1       1.575  -1.579   3.521  1.00  0.00           C  
HETATM    5  C5  UNL     1       2.638  -1.610   1.322  1.00  0.00           C  
HETATM    6  N1  UNL     1       1.592  -2.015   0.441  1.00  0.00           N  
HETATM    7  C6  UNL     1       0.294  -1.526   0.301  1.00  0.00           C  
HETATM    8  O1  UNL     1      -0.007  -0.561   1.116  1.00  0.00           O  
HETATM    9  C7  UNL     1      -0.766  -1.925  -0.602  1.00  0.00           C  
HETATM   10  C8  UNL     1      -0.876  -0.812  -1.710  1.00  0.00           C  
HETATM   11  C9  UNL     1       0.431  -0.698  -2.395  1.00  0.00           C  
HETATM   12  O2  UNL     1       1.333   0.039  -1.963  1.00  0.00           O  
HETATM   13  O3  UNL     1       0.653  -1.430  -3.548  1.00  0.00           O  
HETATM   14  N2  UNL     1      -2.045  -2.084  -0.014  1.00  0.00           N  
HETATM   15  C10 UNL     1      -3.285  -1.554  -0.377  1.00  0.00           C  
HETATM   16  O4  UNL     1      -3.358  -0.772  -1.351  1.00  0.00           O  
HETATM   17  C11 UNL     1      -4.558  -1.883   0.360  1.00  0.00           C  
HETATM   18  C12 UNL     1      -4.338  -2.109   1.811  1.00  0.00           C  
HETATM   19  C13 UNL     1      -5.532  -2.456   2.617  1.00  0.00           C  
HETATM   20  C14 UNL     1      -6.157  -3.743   2.146  1.00  0.00           C  
HETATM   21  C15 UNL     1      -6.592  -1.409   2.762  1.00  0.00           C  
HETATM   22  N3  UNL     1      -5.405  -0.700   0.200  1.00  0.00           N  
HETATM   23  C16 UNL     1      -6.565  -0.741  -0.540  1.00  0.00           C  
HETATM   24  O5  UNL     1      -6.913  -1.883  -1.119  1.00  0.00           O  
HETATM   25  C17 UNL     1      -7.529   0.332  -0.796  1.00  0.00           C  
HETATM   26  N4  UNL     1      -8.904  -0.115  -0.800  1.00  0.00           N  
HETATM   27  C18 UNL     1      -9.749  -0.167   0.321  1.00  0.00           C  
HETATM   28  C19 UNL     1     -11.161  -0.627   0.199  1.00  0.00           C  
HETATM   29  O6  UNL     1      -9.393   0.163   1.490  1.00  0.00           O  
HETATM   30  C20 UNL     1      -7.250   1.622  -0.137  1.00  0.00           C  
HETATM   31  C21 UNL     1      -8.366   2.615  -0.401  1.00  0.00           C  
HETATM   32  C22 UNL     1      -8.825   3.164   0.740  1.00  0.00           C  
HETATM   33  C23 UNL     1      -9.826   4.121   0.759  1.00  0.00           C  
HETATM   34  C24 UNL     1     -10.336   4.485  -0.465  1.00  0.00           C  
HETATM   35  C25 UNL     1      -9.867   3.924  -1.632  1.00  0.00           C  
HETATM   36  C26 UNL     1      -8.857   2.963  -1.627  1.00  0.00           C  
HETATM   37  C27 UNL     1      -8.502   2.529  -2.993  1.00  0.00           C  
HETATM   38  C28 UNL     1      -7.036   2.540  -3.304  1.00  0.00           C  
HETATM   39  C29 UNL     1      -6.121   2.718  -2.185  1.00  0.00           C  
HETATM   40  C30 UNL     1      -5.012   3.439  -2.623  1.00  0.00           C  
HETATM   41  C31 UNL     1      -3.982   3.799  -1.802  1.00  0.00           C  
HETATM   42  C32 UNL     1      -4.023   3.437  -0.457  1.00  0.00           C  
HETATM   43  C33 UNL     1      -5.096   2.733  -0.007  1.00  0.00           C  
HETATM   44  C34 UNL     1      -6.115   2.386  -0.860  1.00  0.00           C  
HETATM   45  C35 UNL     1       3.923  -1.362   0.602  1.00  0.00           C  
HETATM   46  O7  UNL     1       3.834  -1.050  -0.615  1.00  0.00           O  
HETATM   47  N5  UNL     1       5.169  -1.463   1.207  1.00  0.00           N  
HETATM   48  C36 UNL     1       6.387  -1.186   0.360  1.00  0.00           C  
HETATM   49  C37 UNL     1       7.208  -0.223   1.013  1.00  0.00           C  
HETATM   50  O8  UNL     1       6.919   0.053   2.251  1.00  0.00           O  
HETATM   51  N6  UNL     1       8.317   0.520   0.523  1.00  0.00           N  
HETATM   52  C38 UNL     1       9.027   1.485   1.321  1.00  0.00           C  
HETATM   53  C39 UNL     1       8.742   2.927   0.916  1.00  0.00           C  
HETATM   54  C40 UNL     1       9.105   3.226  -0.481  1.00  0.00           C  
HETATM   55  C41 UNL     1      10.275   3.848  -0.886  1.00  0.00           C  
HETATM   56  N7  UNL     1      10.321   3.973  -2.229  1.00  0.00           N  
HETATM   57  C42 UNL     1       9.186   3.433  -2.686  1.00  0.00           C  
HETATM   58  C43 UNL     1       8.716   3.298  -3.964  1.00  0.00           C  
HETATM   59  C44 UNL     1       7.500   2.711  -4.201  1.00  0.00           C  
HETATM   60  C45 UNL     1       6.719   2.241  -3.171  1.00  0.00           C  
HETATM   61  C46 UNL     1       7.190   2.373  -1.885  1.00  0.00           C  
HETATM   62  C47 UNL     1       8.417   2.964  -1.627  1.00  0.00           C  
HETATM   63  C48 UNL     1      10.465   1.306   1.307  1.00  0.00           C  
HETATM   64  O9  UNL     1      11.044   0.430   0.655  1.00  0.00           O  
HETATM   65  O10 UNL     1      11.277   2.166   2.072  1.00  0.00           O  
HETATM   66  C49 UNL     1       6.868  -2.536  -0.013  1.00  0.00           C  
HETATM   67  C50 UNL     1       5.783  -3.271  -0.839  1.00  0.00           C  
HETATM   68  C51 UNL     1       8.138  -2.747  -0.713  1.00  0.00           C  
HETATM   69  C52 UNL     1       9.394  -2.325  -0.025  1.00  0.00           C  
HETATM   70  H1  UNL     1       3.830  -5.437   3.035  1.00  0.00           H  
HETATM   71  H2  UNL     1       3.756  -4.760   1.411  1.00  0.00           H  
HETATM   72  H3  UNL     1       4.925  -4.128   2.588  1.00  0.00           H  
HETATM   73  H4  UNL     1       3.060  -3.564   4.162  1.00  0.00           H  
HETATM   74  H5  UNL     1       1.852  -4.050   3.009  1.00  0.00           H  
HETATM   75  H6  UNL     1       3.622  -1.594   3.144  1.00  0.00           H  
HETATM   76  H7  UNL     1       1.463  -0.498   3.361  1.00  0.00           H  
HETATM   77  H8  UNL     1       0.637  -2.084   3.249  1.00  0.00           H  
HETATM   78  H9  UNL     1       1.754  -1.827   4.599  1.00  0.00           H  
HETATM   79  H10 UNL     1       2.311  -0.505   1.554  1.00  0.00           H  
HETATM   80  H11 UNL     1       1.841  -2.820  -0.221  1.00  0.00           H  
HETATM   81  H12 UNL     1      -0.507  -2.790  -1.221  1.00  0.00           H  
HETATM   82  H13 UNL     1      -1.197   0.108  -1.262  1.00  0.00           H  
HETATM   83  H14 UNL     1      -1.564  -1.239  -2.491  1.00  0.00           H  
HETATM   84  H15 UNL     1       1.082  -2.302  -3.664  1.00  0.00           H  
HETATM   85  H16 UNL     1      -2.042  -2.725   0.859  1.00  0.00           H  
HETATM   86  H17 UNL     1      -4.972  -2.771  -0.107  1.00  0.00           H  
HETATM   87  H18 UNL     1      -3.815  -1.221   2.282  1.00  0.00           H  
HETATM   88  H19 UNL     1      -3.658  -3.014   1.909  1.00  0.00           H  
HETATM   89  H20 UNL     1      -5.133  -2.662   3.669  1.00  0.00           H  
HETATM   90  H21 UNL     1      -7.215  -3.755   2.491  1.00  0.00           H  
HETATM   91  H22 UNL     1      -5.659  -4.597   2.695  1.00  0.00           H  
HETATM   92  H23 UNL     1      -6.031  -3.860   1.086  1.00  0.00           H  
HETATM   93  H24 UNL     1      -6.257  -0.395   2.599  1.00  0.00           H  
HETATM   94  H25 UNL     1      -7.521  -1.691   2.174  1.00  0.00           H  
HETATM   95  H26 UNL     1      -6.965  -1.446   3.822  1.00  0.00           H  
HETATM   96  H27 UNL     1      -5.059   0.133   0.680  1.00  0.00           H  
HETATM   97  H28 UNL     1      -7.308   0.580  -1.930  1.00  0.00           H  
HETATM   98  H29 UNL     1      -9.302  -0.442  -1.736  1.00  0.00           H  
HETATM   99  H30 UNL     1     -11.782   0.162  -0.312  1.00  0.00           H  
HETATM  100  H31 UNL     1     -11.584  -0.991   1.140  1.00  0.00           H  
HETATM  101  H32 UNL     1     -11.109  -1.464  -0.569  1.00  0.00           H  
HETATM  102  H33 UNL     1      -6.949   1.594   0.906  1.00  0.00           H  
HETATM  103  H34 UNL     1      -8.396   2.859   1.712  1.00  0.00           H  
HETATM  104  H35 UNL     1     -10.131   4.507   1.705  1.00  0.00           H  
HETATM  105  H36 UNL     1     -11.124   5.238  -0.470  1.00  0.00           H  
HETATM  106  H37 UNL     1     -10.314   4.250  -2.581  1.00  0.00           H  
HETATM  107  H38 UNL     1      -9.032   3.236  -3.701  1.00  0.00           H  
HETATM  108  H39 UNL     1      -8.989   1.544  -3.228  1.00  0.00           H  
HETATM  109  H40 UNL     1      -6.856   3.398  -4.033  1.00  0.00           H  
HETATM  110  H41 UNL     1      -6.807   1.648  -3.959  1.00  0.00           H  
HETATM  111  H42 UNL     1      -4.971   3.727  -3.693  1.00  0.00           H  
HETATM  112  H43 UNL     1      -3.125   4.369  -2.175  1.00  0.00           H  
HETATM  113  H44 UNL     1      -3.206   3.724   0.186  1.00  0.00           H  
HETATM  114  H45 UNL     1      -5.132   2.454   1.039  1.00  0.00           H  
HETATM  115  H46 UNL     1       5.355  -1.717   2.212  1.00  0.00           H  
HETATM  116  H47 UNL     1       5.983  -0.737  -0.611  1.00  0.00           H  
HETATM  117  H48 UNL     1       8.618   0.369  -0.457  1.00  0.00           H  
HETATM  118  H49 UNL     1       8.608   1.364   2.376  1.00  0.00           H  
HETATM  119  H50 UNL     1       7.696   3.152   1.140  1.00  0.00           H  
HETATM  120  H51 UNL     1       9.364   3.566   1.592  1.00  0.00           H  
HETATM  121  H52 UNL     1      11.051   4.187  -0.213  1.00  0.00           H  
HETATM  122  H53 UNL     1      11.100   4.411  -2.805  1.00  0.00           H  
HETATM  123  H54 UNL     1       9.318   3.662  -4.777  1.00  0.00           H  
HETATM  124  H55 UNL     1       7.145   2.621  -5.227  1.00  0.00           H  
HETATM  125  H56 UNL     1       5.749   1.775  -3.338  1.00  0.00           H  
HETATM  126  H57 UNL     1       6.590   2.022  -1.045  1.00  0.00           H  
HETATM  127  H58 UNL     1      12.212   1.878   2.357  1.00  0.00           H  
HETATM  128  H59 UNL     1       6.934  -3.173   0.947  1.00  0.00           H  
HETATM  129  H60 UNL     1       6.184  -4.282  -1.155  1.00  0.00           H  
HETATM  130  H61 UNL     1       4.917  -3.484  -0.201  1.00  0.00           H  
HETATM  131  H62 UNL     1       5.581  -2.754  -1.786  1.00  0.00           H  
HETATM  132  H63 UNL     1       8.242  -3.866  -0.869  1.00  0.00           H  
HETATM  133  H64 UNL     1       8.100  -2.366  -1.782  1.00  0.00           H  
HETATM  134  H65 UNL     1       9.229  -2.032   1.017  1.00  0.00           H  
HETATM  135  H66 UNL     1      10.154  -3.167   0.050  1.00  0.00           H  
HETATM  136  H67 UNL     1       9.925  -1.571  -0.644  1.00  0.00           H  
CONECT    1    2   70   71   72
CONECT    2    3   73   74
CONECT    3    4    5   75
CONECT    4   76   77   78
CONECT    5    6   45   79
CONECT    6    7   80
CONECT    7    8    8    9
CONECT    9   10   14   81
CONECT   10   11   82   83
CONECT   11   12   12   13
CONECT   13   84
CONECT   14   15   85
CONECT   15   16   16   17
CONECT   17   18   22   86
CONECT   18   19   87   88
CONECT   19   20   21   89
CONECT   20   90   91   92
CONECT   21   93   94   95
CONECT   22   23   96
CONECT   23   24   24   25
CONECT   25   26   30   97
CONECT   26   27   98
CONECT   27   28   29   29
CONECT   28   99  100  101
CONECT   30   31   44  102
CONECT   31   32   32   36
CONECT   32   33  103
CONECT   33   34   34  104
CONECT   34   35  105
CONECT   35   36   36  106
CONECT   36   37
CONECT   37   38  107  108
CONECT   38   39  109  110
CONECT   39   40   40   44
CONECT   40   41  111
CONECT   41   42   42  112
CONECT   42   43  113
CONECT   43   44   44  114
CONECT   45   46   46   47
CONECT   47   48  115
CONECT   48   49   66  116
CONECT   49   50   50   51
CONECT   51   52  117
CONECT   52   53   63  118
CONECT   53   54  119  120
CONECT   54   55   55   62
CONECT   55   56  121
CONECT   56   57  122
CONECT   57   58   58   62
CONECT   58   59  123
CONECT   59   60   60  124
CONECT   60   61  125
CONECT   61   62   62  126
CONECT   63   64   64   65
CONECT   65  127
CONECT   66   67   68  128
CONECT   67  129  130  131
CONECT   68   69  132  133
CONECT   69  134  135  136
END

HMDB0256174
     RDKit          3D
Ac-(5H-Dibenzyl(a,d)cycloheptene-10,11-dihydroglycine-leu-asp-ile-ile-trp)
136140  0  0  0  0  0  0  0  0999 V2000
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M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
3-({1-[(1-{[1-carboxy-2-(1H-indol-3-yl)ethyl]-C-hydroxycarbonimidoyl}-2-methylbutyl)-C-hydroxycarbonimidoyl]-2-methylbutyl}-C-hydroxycarbonimidoyl)-3-{[1-hydroxy-2-({1-hydroxy-2-[(1-hydroxyethylidene)amino]-2-{tricyclo[9.4.0.0,]pentadeca-1(15),3,5,7,11,13-hexaen-2-yl}ethylidene}amino)-4-methylpentylidene]amino}propanoate	HMDB

Chemical Formula

C₅₂H₆₇N₇O₁₀

Average Molecular Weight

950.147

Monoisotopic Molecular Weight

949.494941385

IUPAC Name

3-({1-[(1-{[1-carboxy-2-(1H-indol-3-yl)ethyl]carbamoyl}-2-methylbutyl)carbamoyl]-2-methylbutyl}carbamoyl)-3-[2-(2-acetamido-2-{tricyclo[9.4.0.0^{3,8}]pentadeca-1(15),3,5,7,11,13-hexaen-2-yl}acetamido)-4-methylpentanamido]propanoic acid

Traditional Name

CAS Registry Number

Not Available

SMILES

CCC(C)C(NC(=O)C(NC(=O)C(CC(O)=O)NC(=O)C(CC(C)C)NC(=O)C(NC(C)=O)C1C2=CC=CC=C2CCC2=CC=CC=C12)C(C)CC)C(=O)NC(CC1=CNC2=CC=CC=C12)C(O)=O

InChI Identifier

InChI=1S/C52H67N7O10/c1-8-29(5)44(49(65)57-41(52(68)69)25-34-27-53-38-21-15-14-18-35(34)38)59-50(66)45(30(6)9-2)58-48(64)40(26-42(61)62)55-47(63)39(24-28(3)4)56-51(67)46(54-31(7)60)43-36-19-12-10-16-32(36)22-23-33-17-11-13-20-37(33)43/h10-21,27-30,39-41,43-46,53H,8-9,22-26H2,1-7H3,(H,54,60)(H,55,63)(H,56,67)(H,57,65)(H,58,64)(H,59,66)(H,61,62)(H,68,69)

InChI Key

HRAQSWKGRRUBDJ-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
Dibenzocycloheptene
Leucine or derivatives
Isoleucine or derivatives
Aspartic acid or derivatives
N-acyl-alpha amino acid or derivatives
N-acyl-alpha-amino acid
Alpha-amino acid amide
N-substituted-alpha-amino acid
Alpha-amino acid or derivatives
3-alkylindole
Indole or derivatives
Indole
Fatty acyl
Benzenoid
N-acyl-amine
Substituted pyrrole
Fatty amide
Dicarboxylic acid or derivatives
Heteroaromatic compound
Acetamide
Pyrrole
Secondary carboxylic acid amide
Carboxamide group
Organoheterocyclic compound
Azacycle
Carboxylic acid
Organic oxygen compound
Organic nitrogen compound
Hydrocarbon derivative
Carbonyl group
Organic oxide
Organooxygen compound
Organonitrogen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic 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	3.67	ALOGPS
logP	5.31	ChemAxon
logS	-5.6	ALOGPS
pKa (Strongest Acidic)	3.78	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	9	ChemAxon
Polar Surface Area	264.99 Å²	ChemAxon
Rotatable Bond Count	23	ChemAxon
Refractivity	256.5 m³·mol⁻¹	ChemAxon
Polarizability	99.65 Å³	ChemAxon
Number of Rings	5	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-2H]-	337.806	30932474
DeepCCS	[M+Na]+	311.824	30932474
AllCCS	[M+H]+	314.5	32859911
AllCCS	[M+H-H2O]+	314.9	32859911
AllCCS	[M+NH4]+	314.1	32859911
AllCCS	[M+Na]+	314.0	32859911
AllCCS	[M-H]-	234.7	32859911
AllCCS	[M+Na-2H]-	240.2	32859911
AllCCS	[M+HCOO]-	246.1	32859911

Predicted Kovats Retention Indices

Not Available

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

10445214

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

22004768

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 Ac-(5H-Dibenzyl(a,d)cycloheptene-10,11-dihydroglycine-leu-asp-ile-ile-trp) (HMDB0256174)

MOL for HMDB0256174 (Ac-(5H-Dibenzyl(a,d)cycloheptene-10,11-dihydroglycine-leu-asp-ile-ile-trp))

3D MOL for HMDB0256174 (Ac-(5H-Dibenzyl(a,d)cycloheptene-10,11-dihydroglycine-leu-asp-ile-ile-trp))

3D SDF for HMDB0256174 (Ac-(5H-Dibenzyl(a,d)cycloheptene-10,11-dihydroglycine-leu-asp-ile-ile-trp))

3D-SDF for HMDB0256174 (Ac-(5H-Dibenzyl(a,d)cycloheptene-10,11-dihydroglycine-leu-asp-ile-ile-trp))

PDB for HMDB0256174 (Ac-(5H-Dibenzyl(a,d)cycloheptene-10,11-dihydroglycine-leu-asp-ile-ile-trp))

3D PDB for HMDB0256174 (Ac-(5H-Dibenzyl(a,d)cycloheptene-10,11-dihydroglycine-leu-asp-ile-ile-trp))

SMILES for HMDB0256174 (Ac-(5H-Dibenzyl(a,d)cycloheptene-10,11-dihydroglycine-leu-asp-ile-ile-trp))

INCHI for HMDB0256174 (Ac-(5H-Dibenzyl(a,d)cycloheptene-10,11-dihydroglycine-leu-asp-ile-ile-trp))

Structure for HMDB0256174 (Ac-(5H-Dibenzyl(a,d)cycloheptene-10,11-dihydroglycine-leu-asp-ile-ile-trp))

3D Structure for HMDB0256174 (Ac-(5H-Dibenzyl(a,d)cycloheptene-10,11-dihydroglycine-leu-asp-ile-ile-trp))

Predicted Collision Cross Sections

Predicted Kovats Retention Indices