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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-10 23:44:41 UTC

Update Date

2021-09-26 22:56:00 UTC

HMDB ID

HMDB0246728

Secondary Accession Numbers

None

Metabolite Identification

Common Name

5-(Hexahydro-2-oxo-1H-thieno[3,4-D]imidazol-6-YL)pentanal

Description

5-(Hexahydro-2-oxo-1H-thieno[3,4-D]imidazol-6-YL)pentanal belongs to the class of organic compounds known as biotin and derivatives. These are organic compounds containing a ureido (tetrahydroimidizalone) ring fused with a tetrahydrothiophene ring. Based on a literature review very few articles have been published on 5-(Hexahydro-2-oxo-1H-thieno[3,4-D]imidazol-6-YL)pentanal. This compound has been identified in human blood as reported by (PMID: 31557052 ). 5-(hexahydro-2-oxo-1h-thieno[3,4-d]imidazol-6-yl)pentanal is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 5-(Hexahydro-2-oxo-1H-thieno[3,4-D]imidazol-6-YL)pentanal 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

HMDB0246728
     RDKit          3D
5-(Hexahydro-2-oxo-1H-thieno[3,4-D]imidazol-6-YL)pentanal
 31 32  0  0  0  0  0  0  0  0999 V2000
    5.0738   -0.9990   -1.2008 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1669   -0.1364   -0.3652 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9240    0.3209    0.3139 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7022   -0.4182   -0.1936 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5285    0.1445    0.5771 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2190   -0.4962    0.1830 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8567    0.1343    1.0030 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8994    1.9457    0.6660 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4766    1.9650   -0.2951 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5125    0.5072   -0.6594 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7884   -0.0371   -0.9585 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7583   -1.3868   -0.5143 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6119   -2.2847   -0.7875 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5707   -1.5386    0.3066 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2410   -0.2015    0.6738 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0878    0.3466   -0.0562 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9609    0.1145    1.4206 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7433    1.3925    0.2108 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5676   -0.2853   -1.2864 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7947   -1.4879    0.0651 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5147    1.2327    0.4952 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7092   -0.1113    1.6494 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3367   -1.5859    0.3825 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0559   -0.4204   -0.9104 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6361   -0.0200    2.0805 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2842    2.6210   -1.1501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3114    2.2443    0.3440 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7765    0.2600   -1.4298 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5996    0.4129   -1.4041 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1457   -2.4673    0.5120 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9162    0.2349    1.4289 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
 15  7  1  0
 15 10  1  0
  2 16  1  0
  3 17  1  0
  3 18  1  0
  4 19  1  0
  4 20  1  0
  5 21  1  0
  5 22  1  0
  6 23  1  0
  6 24  1  0
  7 25  1  0
  9 26  1  0
  9 27  1  0
 10 28  1  0
 11 29  1  0
 14 30  1  0
 15 31  1  0
M  END


  Mrv1652309112101442D          

 15 16  0  0  0  0            999 V2000
   -2.9176    0.7371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3301    0.0226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7781   -0.5905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0244   -0.2549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1106    0.5655    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3099   -0.6674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5955   -0.2549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1190   -0.6674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8335   -0.2549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5480   -0.6674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2624   -0.2549    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1906   -1.3050    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9975   -1.1334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6106   -1.6855    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0838   -0.3130    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  1  5  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
  3 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
  2 15  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0246728

> <DATABASE_NAME>
hmdb

> <SMILES>
O=CCCCCC1SCC2NC(=O)NC12

> <INCHI_IDENTIFIER>
InChI=1S/C10H16N2O2S/c13-5-3-1-2-4-8-9-7(6-15-8)11-10(14)12-9/h5,7-9H,1-4,6H2,(H2,11,12,14)

> <INCHI_KEY>
ARDNWGMSCXSPBF-UHFFFAOYSA-N

> <FORMULA>
C10H16N2O2S

> <MOLECULAR_WEIGHT>
228.31

> <EXACT_MASS>
228.093248937

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
31

> <JCHEM_AVERAGE_POLARIZABILITY>
24.033385735850658

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-{2-oxo-hexahydro-1H-thieno[3,4-d]imidazol-4-yl}pentanal

> <ALOGPS_LOGP>
0.36

> <JCHEM_LOGP>
0.1608073956666667

> <ALOGPS_LOGS>
-2.41

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
17.771776603023124

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.59354975093257

> <JCHEM_PKA_STRONGEST_BASIC>
-1.863635867642953

> <JCHEM_POLAR_SURFACE_AREA>
58.2

> <JCHEM_REFRACTIVITY>
59.125499999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.97e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-{2-oxo-hexahydrothieno[3,4-d]imidazol-4-yl}pentanal

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0246728
     RDKit          3D
5-(Hexahydro-2-oxo-1H-thieno[3,4-D]imidazol-6-YL)pentanal
 31 32  0  0  0  0  0  0  0  0999 V2000
    5.0738   -0.9990   -1.2008 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1669   -0.1364   -0.3652 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9240    0.3209    0.3139 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7022   -0.4182   -0.1936 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5285    0.1445    0.5771 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2190   -0.4962    0.1830 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8567    0.1343    1.0030 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8994    1.9457    0.6660 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4766    1.9650   -0.2951 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5125    0.5072   -0.6594 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7884   -0.0371   -0.9585 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7583   -1.3868   -0.5143 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6119   -2.2847   -0.7875 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5707   -1.5386    0.3066 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2410   -0.2015    0.6738 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0878    0.3466   -0.0562 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9609    0.1145    1.4206 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7433    1.3925    0.2108 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5676   -0.2853   -1.2864 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7947   -1.4879    0.0651 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5147    1.2327    0.4952 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7092   -0.1113    1.6494 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3367   -1.5859    0.3825 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0559   -0.4204   -0.9104 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6361   -0.0200    2.0805 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2842    2.6210   -1.1501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3114    2.2443    0.3440 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7765    0.2600   -1.4298 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5996    0.4129   -1.4041 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1457   -2.4673    0.5120 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9162    0.2349    1.4289 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
 15  7  1  0
 15 10  1  0
  2 16  1  0
  3 17  1  0
  3 18  1  0
  4 19  1  0
  4 20  1  0
  5 21  1  0
  5 22  1  0
  6 23  1  0
  6 24  1  0
  7 25  1  0
  9 26  1  0
  9 27  1  0
 10 28  1  0
 11 29  1  0
 14 30  1  0
 15 31  1  0
M  END

HEADER    PROTEIN                                 11-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-21         0                                  
HETATM    1  C   UNK     0      -5.446   1.376   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -6.216   0.042   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -5.186  -1.102   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -3.779  -0.476   0.000  0.00  0.00           C+0
HETATM    5  S   UNK     0      -3.940   1.056   0.000  0.00  0.00           S+0
HETATM    6  C   UNK     0      -2.445  -1.246   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.112  -0.476   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.222  -1.246   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.556  -0.476   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.890  -1.246   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       4.223  -0.476   0.000  0.00  0.00           O+0
HETATM   12  N   UNK     0      -5.956  -2.436   0.000  0.00  0.00           N+0
HETATM   13  C   UNK     0      -7.462  -2.116   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      -8.607  -3.146   0.000  0.00  0.00           O+0
HETATM   15  N   UNK     0      -7.623  -0.584   0.000  0.00  0.00           N+0
CONECT    1    2    5                                                       
CONECT    2    1    3   15                                                  
CONECT    3    2    4   12                                                  
CONECT    4    3    5    6                                                  
CONECT    5    4    1                                                       
CONECT    6    4    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10                                                            
CONECT   12    3   13                                                       
CONECT   13   12   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13    2                                                       
MASTER        0    0    0    0    0    0    0    0   15    0   32    0
END

COMPND    HMDB0246728
HETATM    1  O1  UNL     1       5.074  -0.999  -1.201  1.00  0.00           O  
HETATM    2  C1  UNL     1       5.167  -0.136  -0.365  1.00  0.00           C  
HETATM    3  C2  UNL     1       3.924   0.321   0.314  1.00  0.00           C  
HETATM    4  C3  UNL     1       2.702  -0.418  -0.194  1.00  0.00           C  
HETATM    5  C4  UNL     1       1.529   0.144   0.577  1.00  0.00           C  
HETATM    6  C5  UNL     1       0.219  -0.496   0.183  1.00  0.00           C  
HETATM    7  C6  UNL     1      -0.857   0.134   1.003  1.00  0.00           C  
HETATM    8  S1  UNL     1      -0.899   1.946   0.666  1.00  0.00           S  
HETATM    9  C7  UNL     1      -2.477   1.965  -0.295  1.00  0.00           C  
HETATM   10  C8  UNL     1      -2.512   0.507  -0.659  1.00  0.00           C  
HETATM   11  N1  UNL     1      -3.788  -0.037  -0.959  1.00  0.00           N  
HETATM   12  C9  UNL     1      -3.758  -1.387  -0.514  1.00  0.00           C  
HETATM   13  O2  UNL     1      -4.612  -2.285  -0.787  1.00  0.00           O  
HETATM   14  N2  UNL     1      -2.571  -1.539   0.307  1.00  0.00           N  
HETATM   15  C10 UNL     1      -2.241  -0.201   0.674  1.00  0.00           C  
HETATM   16  H1  UNL     1       6.088   0.347  -0.056  1.00  0.00           H  
HETATM   17  H2  UNL     1       3.961   0.115   1.421  1.00  0.00           H  
HETATM   18  H3  UNL     1       3.743   1.392   0.211  1.00  0.00           H  
HETATM   19  H4  UNL     1       2.568  -0.285  -1.286  1.00  0.00           H  
HETATM   20  H5  UNL     1       2.795  -1.488   0.065  1.00  0.00           H  
HETATM   21  H6  UNL     1       1.515   1.233   0.495  1.00  0.00           H  
HETATM   22  H7  UNL     1       1.709  -0.111   1.649  1.00  0.00           H  
HETATM   23  H8  UNL     1       0.337  -1.586   0.383  1.00  0.00           H  
HETATM   24  H9  UNL     1       0.056  -0.420  -0.910  1.00  0.00           H  
HETATM   25  H10 UNL     1      -0.636  -0.020   2.080  1.00  0.00           H  
HETATM   26  H11 UNL     1      -2.284   2.621  -1.150  1.00  0.00           H  
HETATM   27  H12 UNL     1      -3.311   2.244   0.344  1.00  0.00           H  
HETATM   28  H13 UNL     1      -1.777   0.260  -1.430  1.00  0.00           H  
HETATM   29  H14 UNL     1      -4.600   0.413  -1.404  1.00  0.00           H  
HETATM   30  H15 UNL     1      -2.146  -2.467   0.512  1.00  0.00           H  
HETATM   31  H16 UNL     1      -2.916   0.235   1.429  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3   16
CONECT    3    4   17   18
CONECT    4    5   19   20
CONECT    5    6   21   22
CONECT    6    7   23   24
CONECT    7    8   15   25
CONECT    8    9
CONECT    9   10   26   27
CONECT   10   11   15   28
CONECT   11   12   29
CONECT   12   13   13   14
CONECT   14   15   30
CONECT   15   31
END

HMDB0246728
     RDKit          3D
5-(Hexahydro-2-oxo-1H-thieno[3,4-D]imidazol-6-YL)pentanal
 31 32  0  0  0  0  0  0  0  0999 V2000
    5.0738   -0.9990   -1.2008 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1669   -0.1364   -0.3652 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9240    0.3209    0.3139 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7022   -0.4182   -0.1936 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5285    0.1445    0.5771 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2190   -0.4962    0.1830 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8567    0.1343    1.0030 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8994    1.9457    0.6660 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4766    1.9650   -0.2951 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5125    0.5072   -0.6594 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7884   -0.0371   -0.9585 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7583   -1.3868   -0.5143 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6119   -2.2847   -0.7875 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5707   -1.5386    0.3066 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2410   -0.2015    0.6738 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0878    0.3466   -0.0562 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9609    0.1145    1.4206 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7433    1.3925    0.2108 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5676   -0.2853   -1.2864 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7947   -1.4879    0.0651 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5147    1.2327    0.4952 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7092   -0.1113    1.6494 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3367   -1.5859    0.3825 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0559   -0.4204   -0.9104 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6361   -0.0200    2.0805 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2842    2.6210   -1.1501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3114    2.2443    0.3440 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7765    0.2600   -1.4298 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5996    0.4129   -1.4041 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1457   -2.4673    0.5120 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9162    0.2349    1.4289 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
 15  7  1  0
 15 10  1  0
  2 16  1  0
  3 17  1  0
  3 18  1  0
  4 19  1  0
  4 20  1  0
  5 21  1  0
  5 22  1  0
  6 23  1  0
  6 24  1  0
  7 25  1  0
  9 26  1  0
  9 27  1  0
 10 28  1  0
 11 29  1  0
 14 30  1  0
 15 31  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₁₀H₁₆N₂O₂S

Average Molecular Weight

228.31

Monoisotopic Molecular Weight

228.093248937

IUPAC Name

5-{2-oxo-hexahydro-1H-thieno[3,4-d]imidazol-4-yl}pentanal

Traditional Name

5-{2-oxo-hexahydrothieno[3,4-d]imidazol-4-yl}pentanal

CAS Registry Number

Not Available

SMILES

O=CCCCCC1SCC2NC(=O)NC12

InChI Identifier

InChI=1S/C10H16N2O2S/c13-5-3-1-2-4-8-9-7(6-15-8)11-10(14)12-9/h5,7-9H,1-4,6H2,(H2,11,12,14)

InChI Key

ARDNWGMSCXSPBF-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as biotin and derivatives. These are organic compounds containing a ureido (tetrahydroimidizalone) ring fused with a tetrahydrothiophene ring.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Biotin and derivatives

Sub Class

Not Available

Direct Parent

Biotin and derivatives

Alternative Parents

Substituents

Biotin_derivative
Thienoimidazolidine
Imidazolidinone
Alpha-hydrogen aldehyde
Imidazolidine
Thiolane
Thiophene
Urea
Azacycle
Thioether
Dialkylthioether
Organooxygen compound
Organonitrogen compound
Hydrocarbon derivative
Organic oxide
Carbonyl group
Organic oxygen compound
Aldehyde
Organic nitrogen compound
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	0.36	ALOGPS
logP	0.16	ChemAxon
logS	-2.4	ALOGPS
pKa (Strongest Acidic)	13.59	ChemAxon
pKa (Strongest Basic)	-1.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	58.2 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	59.13 m³·mol⁻¹	ChemAxon
Polarizability	24.03 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M-2H]-	186.609	30932474
DeepCCS	[M+Na]+	162.273	30932474
AllCCS	[M+H]+	151.8	32859911
AllCCS	[M+H-H2O]+	148.1	32859911
AllCCS	[M+NH4]+	155.2	32859911
AllCCS	[M+Na]+	156.2	32859911
AllCCS	[M-H]-	156.5	32859911
AllCCS	[M+Na-2H]-	156.9	32859911
AllCCS	[M+HCOO]-	157.4	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
5-(Hexahydro-2-oxo-1H-thieno[3,4-D]imidazol-6-YL)pentanal	O=CCCCCC1SCC2NC(=O)NC12	3638.5	Standard polar	33892256
5-(Hexahydro-2-oxo-1H-thieno[3,4-D]imidazol-6-YL)pentanal	O=CCCCCC1SCC2NC(=O)NC12	2030.5	Standard non polar	33892256
5-(Hexahydro-2-oxo-1H-thieno[3,4-D]imidazol-6-YL)pentanal	O=CCCCCC1SCC2NC(=O)NC12	2315.5	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
5-(Hexahydro-2-oxo-1H-thieno[3,4-D]imidazol-6-YL)pentanal,1TMS,isomer #1	C[Si](C)(C)OC=CCCCC1SCC2NC(=O)NC21	2429.2	Semi standard non polar	33892256
5-(Hexahydro-2-oxo-1H-thieno[3,4-D]imidazol-6-YL)pentanal,1TMS,isomer #1	C[Si](C)(C)OC=CCCCC1SCC2NC(=O)NC21	2190.0	Standard non polar	33892256
5-(Hexahydro-2-oxo-1H-thieno[3,4-D]imidazol-6-YL)pentanal,1TMS,isomer #1	C[Si](C)(C)OC=CCCCC1SCC2NC(=O)NC21	4276.7	Standard polar	33892256
5-(Hexahydro-2-oxo-1H-thieno[3,4-D]imidazol-6-YL)pentanal,1TMS,isomer #2	C[Si](C)(C)N1C(=O)NC2C(CCCCC=O)SCC21	2365.8	Semi standard non polar	33892256
5-(Hexahydro-2-oxo-1H-thieno[3,4-D]imidazol-6-YL)pentanal,1TMS,isomer #2	C[Si](C)(C)N1C(=O)NC2C(CCCCC=O)SCC21	2145.1	Standard non polar	33892256
5-(Hexahydro-2-oxo-1H-thieno[3,4-D]imidazol-6-YL)pentanal,1TMS,isomer #2	C[Si](C)(C)N1C(=O)NC2C(CCCCC=O)SCC21	3633.2	Standard polar	33892256
5-(Hexahydro-2-oxo-1H-thieno[3,4-D]imidazol-6-YL)pentanal,1TMS,isomer #3	C[Si](C)(C)N1C(=O)NC2CSC(CCCCC=O)C21	2361.9	Semi standard non polar	33892256
5-(Hexahydro-2-oxo-1H-thieno[3,4-D]imidazol-6-YL)pentanal,1TMS,isomer #3	C[Si](C)(C)N1C(=O)NC2CSC(CCCCC=O)C21	2118.7	Standard non polar	33892256
5-(Hexahydro-2-oxo-1H-thieno[3,4-D]imidazol-6-YL)pentanal,1TMS,isomer #3	C[Si](C)(C)N1C(=O)NC2CSC(CCCCC=O)C21	3627.0	Standard polar	33892256
5-(Hexahydro-2-oxo-1H-thieno[3,4-D]imidazol-6-YL)pentanal,2TMS,isomer #1	C[Si](C)(C)OC=CCCCC1SCC2C1NC(=O)N2[Si](C)(C)C	2502.1	Semi standard non polar	33892256
5-(Hexahydro-2-oxo-1H-thieno[3,4-D]imidazol-6-YL)pentanal,2TMS,isomer #1	C[Si](C)(C)OC=CCCCC1SCC2C1NC(=O)N2[Si](C)(C)C	2282.3	Standard non polar	33892256
5-(Hexahydro-2-oxo-1H-thieno[3,4-D]imidazol-6-YL)pentanal,2TMS,isomer #1	C[Si](C)(C)OC=CCCCC1SCC2C1NC(=O)N2[Si](C)(C)C	3575.1	Standard polar	33892256
5-(Hexahydro-2-oxo-1H-thieno[3,4-D]imidazol-6-YL)pentanal,2TMS,isomer #2	C[Si](C)(C)OC=CCCCC1SCC2NC(=O)N([Si](C)(C)C)C21	2491.4	Semi standard non polar	33892256
5-(Hexahydro-2-oxo-1H-thieno[3,4-D]imidazol-6-YL)pentanal,2TMS,isomer #2	C[Si](C)(C)OC=CCCCC1SCC2NC(=O)N([Si](C)(C)C)C21	2268.0	Standard non polar	33892256
5-(Hexahydro-2-oxo-1H-thieno[3,4-D]imidazol-6-YL)pentanal,2TMS,isomer #2	C[Si](C)(C)OC=CCCCC1SCC2NC(=O)N([Si](C)(C)C)C21	3564.5	Standard polar	33892256
5-(Hexahydro-2-oxo-1H-thieno[3,4-D]imidazol-6-YL)pentanal,2TMS,isomer #3	C[Si](C)(C)N1C(=O)N([Si](C)(C)C)C2C(CCCCC=O)SCC21	2328.3	Semi standard non polar	33892256
5-(Hexahydro-2-oxo-1H-thieno[3,4-D]imidazol-6-YL)pentanal,2TMS,isomer #3	C[Si](C)(C)N1C(=O)N([Si](C)(C)C)C2C(CCCCC=O)SCC21	2208.4	Standard non polar	33892256
5-(Hexahydro-2-oxo-1H-thieno[3,4-D]imidazol-6-YL)pentanal,2TMS,isomer #3	C[Si](C)(C)N1C(=O)N([Si](C)(C)C)C2C(CCCCC=O)SCC21	2788.5	Standard polar	33892256
5-(Hexahydro-2-oxo-1H-thieno[3,4-D]imidazol-6-YL)pentanal,3TMS,isomer #1	C[Si](C)(C)OC=CCCCC1SCC2C1N([Si](C)(C)C)C(=O)N2[Si](C)(C)C	2366.6	Semi standard non polar	33892256
5-(Hexahydro-2-oxo-1H-thieno[3,4-D]imidazol-6-YL)pentanal,3TMS,isomer #1	C[Si](C)(C)OC=CCCCC1SCC2C1N([Si](C)(C)C)C(=O)N2[Si](C)(C)C	2346.9	Standard non polar	33892256
5-(Hexahydro-2-oxo-1H-thieno[3,4-D]imidazol-6-YL)pentanal,3TMS,isomer #1	C[Si](C)(C)OC=CCCCC1SCC2C1N([Si](C)(C)C)C(=O)N2[Si](C)(C)C	2739.0	Standard polar	33892256
5-(Hexahydro-2-oxo-1H-thieno[3,4-D]imidazol-6-YL)pentanal,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC=CCCCC1SCC2NC(=O)NC21	2644.9	Semi standard non polar	33892256
5-(Hexahydro-2-oxo-1H-thieno[3,4-D]imidazol-6-YL)pentanal,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC=CCCCC1SCC2NC(=O)NC21	2454.3	Standard non polar	33892256
5-(Hexahydro-2-oxo-1H-thieno[3,4-D]imidazol-6-YL)pentanal,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC=CCCCC1SCC2NC(=O)NC21	4316.4	Standard polar	33892256
5-(Hexahydro-2-oxo-1H-thieno[3,4-D]imidazol-6-YL)pentanal,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N1C(=O)NC2C(CCCCC=O)SCC21	2602.9	Semi standard non polar	33892256
5-(Hexahydro-2-oxo-1H-thieno[3,4-D]imidazol-6-YL)pentanal,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N1C(=O)NC2C(CCCCC=O)SCC21	2399.3	Standard non polar	33892256
5-(Hexahydro-2-oxo-1H-thieno[3,4-D]imidazol-6-YL)pentanal,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N1C(=O)NC2C(CCCCC=O)SCC21	3702.9	Standard polar	33892256
5-(Hexahydro-2-oxo-1H-thieno[3,4-D]imidazol-6-YL)pentanal,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N1C(=O)NC2CSC(CCCCC=O)C21	2600.7	Semi standard non polar	33892256
5-(Hexahydro-2-oxo-1H-thieno[3,4-D]imidazol-6-YL)pentanal,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N1C(=O)NC2CSC(CCCCC=O)C21	2379.4	Standard non polar	33892256
5-(Hexahydro-2-oxo-1H-thieno[3,4-D]imidazol-6-YL)pentanal,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N1C(=O)NC2CSC(CCCCC=O)C21	3688.1	Standard polar	33892256
5-(Hexahydro-2-oxo-1H-thieno[3,4-D]imidazol-6-YL)pentanal,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC=CCCCC1SCC2C1NC(=O)N2[Si](C)(C)C(C)(C)C	2953.7	Semi standard non polar	33892256
5-(Hexahydro-2-oxo-1H-thieno[3,4-D]imidazol-6-YL)pentanal,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC=CCCCC1SCC2C1NC(=O)N2[Si](C)(C)C(C)(C)C	2747.5	Standard non polar	33892256
5-(Hexahydro-2-oxo-1H-thieno[3,4-D]imidazol-6-YL)pentanal,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC=CCCCC1SCC2C1NC(=O)N2[Si](C)(C)C(C)(C)C	3613.7	Standard polar	33892256
5-(Hexahydro-2-oxo-1H-thieno[3,4-D]imidazol-6-YL)pentanal,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC=CCCCC1SCC2NC(=O)N([Si](C)(C)C(C)(C)C)C21	2945.1	Semi standard non polar	33892256
5-(Hexahydro-2-oxo-1H-thieno[3,4-D]imidazol-6-YL)pentanal,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC=CCCCC1SCC2NC(=O)N([Si](C)(C)C(C)(C)C)C21	2735.5	Standard non polar	33892256
5-(Hexahydro-2-oxo-1H-thieno[3,4-D]imidazol-6-YL)pentanal,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC=CCCCC1SCC2NC(=O)N([Si](C)(C)C(C)(C)C)C21	3589.7	Standard polar	33892256
5-(Hexahydro-2-oxo-1H-thieno[3,4-D]imidazol-6-YL)pentanal,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N1C(=O)N([Si](C)(C)C(C)(C)C)C2C(CCCCC=O)SCC21	2744.3	Semi standard non polar	33892256
5-(Hexahydro-2-oxo-1H-thieno[3,4-D]imidazol-6-YL)pentanal,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N1C(=O)N([Si](C)(C)C(C)(C)C)C2C(CCCCC=O)SCC21	2702.2	Standard non polar	33892256
5-(Hexahydro-2-oxo-1H-thieno[3,4-D]imidazol-6-YL)pentanal,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N1C(=O)N([Si](C)(C)C(C)(C)C)C2C(CCCCC=O)SCC21	2899.7	Standard polar	33892256
5-(Hexahydro-2-oxo-1H-thieno[3,4-D]imidazol-6-YL)pentanal,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC=CCCCC1SCC2C1N([Si](C)(C)C(C)(C)C)C(=O)N2[Si](C)(C)C(C)(C)C	3024.5	Semi standard non polar	33892256
5-(Hexahydro-2-oxo-1H-thieno[3,4-D]imidazol-6-YL)pentanal,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC=CCCCC1SCC2C1N([Si](C)(C)C(C)(C)C)C(=O)N2[Si](C)(C)C(C)(C)C	3031.6	Standard non polar	33892256
5-(Hexahydro-2-oxo-1H-thieno[3,4-D]imidazol-6-YL)pentanal,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC=CCCCC1SCC2C1N([Si](C)(C)C(C)(C)C)C(=O)N2[Si](C)(C)C(C)(C)C	2956.5	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 5-(Hexahydro-2-oxo-1H-thieno[3,4-D]imidazol-6-YL)pentanal GC-MS (Non-derivatized) - 70eV, Positive	splash10-000t-9600000000-223e681cd9e81c320eec	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5-(Hexahydro-2-oxo-1H-thieno[3,4-D]imidazol-6-YL)pentanal GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-(Hexahydro-2-oxo-1H-thieno[3,4-D]imidazol-6-YL)pentanal 10V, Positive-QTOF	splash10-004i-0090000000-1f6e34af7bc321829a2d	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-(Hexahydro-2-oxo-1H-thieno[3,4-D]imidazol-6-YL)pentanal 20V, Positive-QTOF	splash10-004i-0290000000-d3c7af64725201da7855	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-(Hexahydro-2-oxo-1H-thieno[3,4-D]imidazol-6-YL)pentanal 40V, Positive-QTOF	splash10-00kr-4910000000-f568562a7fb6e9a2ca89	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-(Hexahydro-2-oxo-1H-thieno[3,4-D]imidazol-6-YL)pentanal 10V, Negative-QTOF	splash10-004i-0090000000-538e80de348a8ecd21e4	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-(Hexahydro-2-oxo-1H-thieno[3,4-D]imidazol-6-YL)pentanal 20V, Negative-QTOF	splash10-004i-1490000000-9c5716daffd2e895eab4	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-(Hexahydro-2-oxo-1H-thieno[3,4-D]imidazol-6-YL)pentanal 40V, Negative-QTOF	splash10-0006-9300000000-96ec69c3dc5e4478e550	2021-10-12	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

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

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

16450894

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

17965293

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 5-(Hexahydro-2-oxo-1H-thieno[3,4-D]imidazol-6-YL)pentanal (HMDB0246728)

MOL for HMDB0246728 (5-(Hexahydro-2-oxo-1H-thieno[3,4-D]imidazol-6-YL)pentanal)

3D MOL for HMDB0246728 (5-(Hexahydro-2-oxo-1H-thieno[3,4-D]imidazol-6-YL)pentanal)

3D SDF for HMDB0246728 (5-(Hexahydro-2-oxo-1H-thieno[3,4-D]imidazol-6-YL)pentanal)

3D-SDF for HMDB0246728 (5-(Hexahydro-2-oxo-1H-thieno[3,4-D]imidazol-6-YL)pentanal)

PDB for HMDB0246728 (5-(Hexahydro-2-oxo-1H-thieno[3,4-D]imidazol-6-YL)pentanal)

3D PDB for HMDB0246728 (5-(Hexahydro-2-oxo-1H-thieno[3,4-D]imidazol-6-YL)pentanal)

SMILES for HMDB0246728 (5-(Hexahydro-2-oxo-1H-thieno[3,4-D]imidazol-6-YL)pentanal)

INCHI for HMDB0246728 (5-(Hexahydro-2-oxo-1H-thieno[3,4-D]imidazol-6-YL)pentanal)

Structure for HMDB0246728 (5-(Hexahydro-2-oxo-1H-thieno[3,4-D]imidazol-6-YL)pentanal)

3D Structure for HMDB0246728 (5-(Hexahydro-2-oxo-1H-thieno[3,4-D]imidazol-6-YL)pentanal)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra