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Showing metabocard for Immepip (HMDB0253436)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-11 11:52:28 UTC
Update Date2021-09-26 23:06:39 UTC
HMDB IDHMDB0253436
Secondary Accession NumbersNone
Metabolite Identification
Common NameImmepip
DescriptionImmepip, also known as 4-IMP, belongs to the class of organic compounds known as aralkylamines. These are alkylamines in which the alkyl group is substituted at one carbon atom by an aromatic hydrocarbyl group. Immepip is a primary metabolite. Primary metabolites are metabolically or physiologically essential metabolites. They are directly involved in an organism’s growth, development or reproduction. Based on a literature review a significant number of articles have been published on Immepip. This compound has been identified in human blood as reported by (PMID: 31557052 ). Immepip is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Immepip is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.
Structure
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0253436 (Immepip)

  Mrv1652309112113522D          

 12 13  0  0  0  0            999 V2000
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8109   -1.7224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5559   -2.5070    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7309   -2.5070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4760   -1.7224    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
  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
  8 12  1  0  0  0  0
M  END
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3D MOL for HMDB0253436 (Immepip)

HMDB0253436
     RDKit          3D
Immepip
 27 28  0  0  0  0  0  0  0  0999 V2000
    3.6197    0.2511    1.4131 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2903    0.1480    0.2582 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4245   -0.0771   -0.7455 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1432   -0.1188   -0.2014 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9604   -0.3661   -1.0211 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3461   -0.2768   -0.3387 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6796    1.0706    0.2584 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8477    0.7794    1.2144 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9771    0.3391    0.4346 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7340   -0.7006   -0.4977 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4781   -0.5747   -1.3170 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3159    0.0836    1.0979 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0417    0.4342    2.4128 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6626   -0.2048   -1.7894 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9355    0.2496   -1.9468 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0492   -1.4240   -1.4005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4321   -1.0505    0.4797 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1564    1.6839   -0.5695 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1354    1.5968    0.7312 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1667    1.7250    1.7227 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4839    0.0165    1.9335 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7002    0.0062    1.1118 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5834   -0.7286   -1.2135 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7191   -1.7152   -0.0195 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2821   -1.5256   -1.8195 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5456    0.2718   -2.0092 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5537    0.1070    1.8209 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  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
  4 12  1  0
 12  1  1  0
 11  6  1  0
  1 13  1  0
  3 14  1  0
  5 15  1  0
  5 16  1  0
  6 17  1  0
  7 18  1  0
  7 19  1  0
  8 20  1  0
  8 21  1  0
  9 22  1  0
 10 23  1  0
 10 24  1  0
 11 25  1  0
 11 26  1  0
 12 27  1  0
M  END
Download

3D SDF for HMDB0253436 (Immepip)

  Mrv1652309112113522D          

 12 13  0  0  0  0            999 V2000
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8109   -1.7224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5559   -2.5070    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7309   -2.5070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4760   -1.7224    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
  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
  8 12  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0253436

> <DATABASE_NAME>
hmdb

> <SMILES>
C(C1CCNCC1)C1=CN=CN1

> <INCHI_IDENTIFIER>
InChI=1S/C9H15N3/c1-3-10-4-2-8(1)5-9-6-11-7-12-9/h6-8,10H,1-5H2,(H,11,12)

> <INCHI_KEY>
MCNGUYXRBCIGOV-UHFFFAOYSA-N

> <FORMULA>
C9H15N3

> <MOLECULAR_WEIGHT>
165.24

> <EXACT_MASS>
165.126597495

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
27

> <JCHEM_AVERAGE_POLARIZABILITY>
18.614596873417298

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-[(1H-imidazol-5-yl)methyl]piperidine

> <ALOGPS_LOGP>
0.91

> <JCHEM_LOGP>
0.16850303466666672

> <ALOGPS_LOGS>
-1.33

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.593261241998505

> <JCHEM_PKA_STRONGEST_BASIC>
10.355111815143434

> <JCHEM_POLAR_SURFACE_AREA>
40.71

> <JCHEM_REFRACTIVITY>
49.06629999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.67e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
immepip

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0253436 (Immepip)

HMDB0253436
     RDKit          3D
Immepip
 27 28  0  0  0  0  0  0  0  0999 V2000
    3.6197    0.2511    1.4131 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2903    0.1480    0.2582 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4245   -0.0771   -0.7455 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1432   -0.1188   -0.2014 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9604   -0.3661   -1.0211 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3461   -0.2768   -0.3387 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6796    1.0706    0.2584 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8477    0.7794    1.2144 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9771    0.3391    0.4346 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7340   -0.7006   -0.4977 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4781   -0.5747   -1.3170 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3159    0.0836    1.0979 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0417    0.4342    2.4128 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6626   -0.2048   -1.7894 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9355    0.2496   -1.9468 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0492   -1.4240   -1.4005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4321   -1.0505    0.4797 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1564    1.6839   -0.5695 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1354    1.5968    0.7312 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1667    1.7250    1.7227 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4839    0.0165    1.9335 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7002    0.0062    1.1118 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5834   -0.7286   -1.2135 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7191   -1.7152   -0.0195 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2821   -1.5256   -1.8195 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5456    0.2718   -2.0092 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5537    0.1070    1.8209 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  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
  4 12  1  0
 12  1  1  0
 11  6  1  0
  1 13  1  0
  3 14  1  0
  5 15  1  0
  5 16  1  0
  6 17  1  0
  7 18  1  0
  7 19  1  0
  8 20  1  0
  8 21  1  0
  9 22  1  0
 10 23  1  0
 10 24  1  0
 11 25  1  0
 11 26  1  0
 12 27  1  0
M  END
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PDB for HMDB0253436 (Immepip)

HEADER    PROTEIN                                 11-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-21         0                                  
HETATM    1  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    3  N   UNK     0       0.000   1.540   0.000  0.00  0.00           N+0
HETATM    4  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       5.247  -3.215   0.000  0.00  0.00           C+0
HETATM   10  N   UNK     0       4.771  -4.680   0.000  0.00  0.00           N+0
HETATM   11  C   UNK     0       3.231  -4.680   0.000  0.00  0.00           C+0
HETATM   12  N   UNK     0       2.755  -3.215   0.000  0.00  0.00           N+0
CONECT    1    2    6                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    1    7                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9   12                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11    8                                                       
MASTER        0    0    0    0    0    0    0    0   12    0   26    0
END
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3D PDB for HMDB0253436 (Immepip)

COMPND    HMDB0253436
HETATM    1  C1  UNL     1       3.620   0.251   1.413  1.00  0.00           C  
HETATM    2  N1  UNL     1       4.290   0.148   0.258  1.00  0.00           N  
HETATM    3  C2  UNL     1       3.424  -0.077  -0.745  1.00  0.00           C  
HETATM    4  C3  UNL     1       2.143  -0.119  -0.201  1.00  0.00           C  
HETATM    5  C4  UNL     1       0.960  -0.366  -1.021  1.00  0.00           C  
HETATM    6  C5  UNL     1      -0.346  -0.277  -0.339  1.00  0.00           C  
HETATM    7  C6  UNL     1      -0.680   1.071   0.258  1.00  0.00           C  
HETATM    8  C7  UNL     1      -1.848   0.779   1.214  1.00  0.00           C  
HETATM    9  N2  UNL     1      -2.977   0.339   0.435  1.00  0.00           N  
HETATM   10  C8  UNL     1      -2.734  -0.701  -0.498  1.00  0.00           C  
HETATM   11  C9  UNL     1      -1.478  -0.575  -1.317  1.00  0.00           C  
HETATM   12  N3  UNL     1       2.316   0.084   1.098  1.00  0.00           N  
HETATM   13  H1  UNL     1       4.042   0.434   2.413  1.00  0.00           H  
HETATM   14  H2  UNL     1       3.663  -0.205  -1.789  1.00  0.00           H  
HETATM   15  H3  UNL     1       0.936   0.250  -1.947  1.00  0.00           H  
HETATM   16  H4  UNL     1       1.049  -1.424  -1.400  1.00  0.00           H  
HETATM   17  H5  UNL     1      -0.432  -1.050   0.480  1.00  0.00           H  
HETATM   18  H6  UNL     1      -1.156   1.684  -0.569  1.00  0.00           H  
HETATM   19  H7  UNL     1       0.135   1.597   0.731  1.00  0.00           H  
HETATM   20  H8  UNL     1      -2.167   1.725   1.723  1.00  0.00           H  
HETATM   21  H9  UNL     1      -1.484   0.016   1.933  1.00  0.00           H  
HETATM   22  H10 UNL     1      -3.700   0.006   1.112  1.00  0.00           H  
HETATM   23  H11 UNL     1      -3.583  -0.729  -1.214  1.00  0.00           H  
HETATM   24  H12 UNL     1      -2.719  -1.715  -0.020  1.00  0.00           H  
HETATM   25  H13 UNL     1      -1.282  -1.526  -1.819  1.00  0.00           H  
HETATM   26  H14 UNL     1      -1.546   0.272  -2.009  1.00  0.00           H  
HETATM   27  H15 UNL     1       1.554   0.107   1.821  1.00  0.00           H  
CONECT    1    2    2   12   13
CONECT    2    3
CONECT    3    4    4   14
CONECT    4    5   12
CONECT    5    6   15   16
CONECT    6    7   11   17
CONECT    7    8   18   19
CONECT    8    9   20   21
CONECT    9   10   22
CONECT   10   11   23   24
CONECT   11   25   26
CONECT   12   27
END
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SMILES for HMDB0253436 (Immepip)

C(C1CCNCC1)C1=CN=CN1
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INCHI for HMDB0253436 (Immepip)

InChI=1S/C9H15N3/c1-3-10-4-2-8(1)5-9-6-11-7-12-9/h6-8,10H,1-5H2,(H,11,12)
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View in JSmolView Stereo Labels
Synonyms
ValueSource
4-(1H-Imidazol-4-ylmethyl)piperidineHMDB
4-IMPHMDB
Chemical FormulaC9H15N3
Average Molecular Weight165.24
Monoisotopic Molecular Weight165.126597495
IUPAC Name4-[(1H-imidazol-5-yl)methyl]piperidine
Traditional Nameimmepip
CAS Registry NumberNot Available
SMILES
C(C1CCNCC1)C1=CN=CN1
InChI Identifier
InChI=1S/C9H15N3/c1-3-10-4-2-8(1)5-9-6-11-7-12-9/h6-8,10H,1-5H2,(H,11,12)
InChI KeyMCNGUYXRBCIGOV-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as aralkylamines. These are alkylamines in which the alkyl group is substituted at one carbon atom by an aromatic hydrocarbyl group.
KingdomOrganic compounds
Super ClassOrganic nitrogen compounds
ClassOrganonitrogen compounds
Sub ClassAmines
Direct ParentAralkylamines
Alternative Parents
Substituents
  • Aralkylamine
  • Piperidine
  • Heteroaromatic compound
  • Imidazole
  • Azole
  • Azacycle
  • Organoheterocyclic compound
  • Secondary amine
  • Secondary aliphatic amine
  • Organopnictogen compound
  • Hydrocarbon derivative
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic compounds
External Descriptors
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 ID2299982
KEGG Compound IDC17932
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkImmepip
METLIN IDNot Available
PubChem Compound3035842
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 ]