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Showing metabocard for methyl 1-methylpiperidine-3-carboxylate (HMDB0254560)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-11 13:56:17 UTC
Update Date2021-09-26 23:08:38 UTC
HMDB IDHMDB0254560
Secondary Accession NumbersNone
Metabolite Identification
Common Namemethyl 1-methylpiperidine-3-carboxylate
Descriptionmethyl 1-methylpiperidine-3-carboxylate belongs to the class of organic compounds known as piperidinecarboxylic acids. Piperidinecarboxylic acids are compounds containing a piperidine ring which bears a carboxylic acid group. methyl 1-methylpiperidine-3-carboxylate is a very strong basic compound (based on its pKa). This compound has been identified in human blood as reported by (PMID: 31557052 ). Methyl 1-methylpiperidine-3-carboxylate is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically methyl 1-methylpiperidine-3-carboxylate 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 HMDB0254560 (methyl 1-methylpiperidine-3-carboxylate)

  Mrv1533004241503292D          

 11 11  0  0  0  0            999 V2000
    0.0000    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 O   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
    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 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   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  2  0  0  0  0
  3  5  1  0  0  0  0
  5  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
  9 11  1  0  0  0  0
  5 11  1  0  0  0  0
M  END
Download

3D MOL for HMDB0254560 (methyl 1-methylpiperidine-3-carboxylate)

HMDB0254560
     RDKit          3D
methyl 1-methylpiperidine-3-carboxylate
 26 26  0  0  0  0  0  0  0  0999 V2000
    3.8140    0.8434   -0.5683 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4888    0.3595   -0.6485 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7436    0.3107    0.5213 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2884    0.6979    1.5784 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3556   -0.1710    0.5739 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2221   -1.6072    0.1191 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2372   -1.9724    0.2721 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1193   -0.7748    0.4875 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8277    0.2997   -0.4268 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5745    1.4748   -0.0314 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4309    0.6595   -0.4509 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4871    0.3882   -1.3085 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8292    1.9617   -0.6571 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2477    0.6358    0.4465 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0572    0.0023    1.5792 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4834   -1.6158   -0.9680 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8996   -2.2961    0.6319 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3686   -2.6302    1.1736 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5913   -2.5946   -0.5911 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1699   -1.0819    0.3249 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0534   -0.4246    1.5340 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5083    1.5968    1.0626 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6023    1.4721   -0.4160 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0540    2.3518   -0.4960 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2669    1.7378   -0.3057 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021    0.3764   -1.4393 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  9 11  1  0
 11  5  1  0
  1 12  1  0
  1 13  1  0
  1 14  1  0
  5 15  1  0
  6 16  1  0
  6 17  1  0
  7 18  1  0
  7 19  1  0
  8 20  1  0
  8 21  1  0
 10 22  1  0
 10 23  1  0
 10 24  1  0
 11 25  1  0
 11 26  1  0
M  END
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3D SDF for HMDB0254560 (methyl 1-methylpiperidine-3-carboxylate)

  Mrv1533004241503292D          

 11 11  0  0  0  0            999 V2000
    0.0000    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 O   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
    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 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   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  2  0  0  0  0
  3  5  1  0  0  0  0
  5  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
  9 11  1  0  0  0  0
  5 11  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0254560

> <DATABASE_NAME>
hmdb

> <SMILES>
COC(=O)C1CCCN(C)C1

> <INCHI_IDENTIFIER>
InChI=1S/C8H15NO2/c1-9-5-3-4-7(6-9)8(10)11-2/h7H,3-6H2,1-2H3

> <INCHI_KEY>
LLEOWWWENNCINW-UHFFFAOYSA-N

> <FORMULA>
C8H15NO2

> <MOLECULAR_WEIGHT>
157.213

> <EXACT_MASS>
157.110278727

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
26

> <JCHEM_AVERAGE_POLARIZABILITY>
17.692986046284556

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
methyl 1-methylpiperidine-3-carboxylate

> <ALOGPS_LOGP>
0.55

> <JCHEM_LOGP>
0.5650816266666667

> <ALOGPS_LOGS>
0.40

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
8.799808565927503

> <JCHEM_POLAR_SURFACE_AREA>
29.54

> <JCHEM_REFRACTIVITY>
42.9851

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.96e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methyl 1-methylpiperidine-3-carboxylate

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0254560 (methyl 1-methylpiperidine-3-carboxylate)

HMDB0254560
     RDKit          3D
methyl 1-methylpiperidine-3-carboxylate
 26 26  0  0  0  0  0  0  0  0999 V2000
    3.8140    0.8434   -0.5683 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4888    0.3595   -0.6485 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7436    0.3107    0.5213 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2884    0.6979    1.5784 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3556   -0.1710    0.5739 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2221   -1.6072    0.1191 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2372   -1.9724    0.2721 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1193   -0.7748    0.4875 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8277    0.2997   -0.4268 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5745    1.4748   -0.0314 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4309    0.6595   -0.4509 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4871    0.3882   -1.3085 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8292    1.9617   -0.6571 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2477    0.6358    0.4465 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0572    0.0023    1.5792 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4834   -1.6158   -0.9680 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8996   -2.2961    0.6319 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3686   -2.6302    1.1736 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5913   -2.5946   -0.5911 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1699   -1.0819    0.3249 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0534   -0.4246    1.5340 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5083    1.5968    1.0626 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6023    1.4721   -0.4160 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0540    2.3518   -0.4960 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2669    1.7378   -0.3057 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021    0.3764   -1.4393 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  9 11  1  0
 11  5  1  0
  1 12  1  0
  1 13  1  0
  1 14  1  0
  5 15  1  0
  6 16  1  0
  6 17  1  0
  7 18  1  0
  7 19  1  0
  8 20  1  0
  8 21  1  0
 10 22  1  0
 10 23  1  0
 10 24  1  0
 11 25  1  0
 11 26  1  0
M  END
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PDB for HMDB0254560 (methyl 1-methylpiperidine-3-carboxylate)

HEADER    PROTEIN                                 24-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-APR-15         0                                  
HETATM    1  C   UNK     0       0.000   6.160   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0       0.000   4.620   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0       2.667   4.620   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.667  -0.000   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    9  N   UNK     0       0.000   0.000   0.000  0.00  0.00           N+0
HETATM   10  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.000   1.540   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   11                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9    5                                                       
MASTER        0    0    0    0    0    0    0    0   11    0   22    0
END
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3D PDB for HMDB0254560 (methyl 1-methylpiperidine-3-carboxylate)

COMPND    HMDB0254560
HETATM    1  C1  UNL     1       3.814   0.843  -0.568  1.00  0.00           C  
HETATM    2  O1  UNL     1       2.489   0.360  -0.648  1.00  0.00           O  
HETATM    3  C2  UNL     1       1.744   0.311   0.521  1.00  0.00           C  
HETATM    4  O2  UNL     1       2.288   0.698   1.578  1.00  0.00           O  
HETATM    5  C3  UNL     1       0.356  -0.171   0.574  1.00  0.00           C  
HETATM    6  C4  UNL     1       0.222  -1.607   0.119  1.00  0.00           C  
HETATM    7  C5  UNL     1      -1.237  -1.972   0.272  1.00  0.00           C  
HETATM    8  C6  UNL     1      -2.119  -0.775   0.488  1.00  0.00           C  
HETATM    9  N1  UNL     1      -1.828   0.300  -0.427  1.00  0.00           N  
HETATM   10  C7  UNL     1      -2.575   1.475  -0.031  1.00  0.00           C  
HETATM   11  C8  UNL     1      -0.431   0.659  -0.451  1.00  0.00           C  
HETATM   12  H1  UNL     1       4.487   0.388  -1.308  1.00  0.00           H  
HETATM   13  H2  UNL     1       3.829   1.962  -0.657  1.00  0.00           H  
HETATM   14  H3  UNL     1       4.248   0.636   0.446  1.00  0.00           H  
HETATM   15  H4  UNL     1      -0.057   0.002   1.579  1.00  0.00           H  
HETATM   16  H5  UNL     1       0.483  -1.616  -0.968  1.00  0.00           H  
HETATM   17  H6  UNL     1       0.900  -2.296   0.632  1.00  0.00           H  
HETATM   18  H7  UNL     1      -1.369  -2.630   1.174  1.00  0.00           H  
HETATM   19  H8  UNL     1      -1.591  -2.595  -0.591  1.00  0.00           H  
HETATM   20  H9  UNL     1      -3.170  -1.082   0.325  1.00  0.00           H  
HETATM   21  H10 UNL     1      -2.053  -0.425   1.534  1.00  0.00           H  
HETATM   22  H11 UNL     1      -2.508   1.597   1.063  1.00  0.00           H  
HETATM   23  H12 UNL     1      -3.602   1.472  -0.416  1.00  0.00           H  
HETATM   24  H13 UNL     1      -2.054   2.352  -0.496  1.00  0.00           H  
HETATM   25  H14 UNL     1      -0.267   1.738  -0.306  1.00  0.00           H  
HETATM   26  H15 UNL     1       0.002   0.376  -1.439  1.00  0.00           H  
CONECT    1    2   12   13   14
CONECT    2    3
CONECT    3    4    4    5
CONECT    5    6   11   15
CONECT    6    7   16   17
CONECT    7    8   18   19
CONECT    8    9   20   21
CONECT    9   10   11
CONECT   10   22   23   24
CONECT   11   25   26
END
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SMILES for HMDB0254560 (methyl 1-methylpiperidine-3-carboxylate)

COC(=O)C1CCCN(C)C1
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INCHI for HMDB0254560 (methyl 1-methylpiperidine-3-carboxylate)

InChI=1S/C8H15NO2/c1-9-5-3-4-7(6-9)8(10)11-2/h7H,3-6H2,1-2H3
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View in JSmolView Stereo Labels
Synonyms
Chemical FormulaC8H15NO2
Average Molecular Weight157.213
Monoisotopic Molecular Weight157.110278727
IUPAC Namemethyl 1-methylpiperidine-3-carboxylate
Traditional Namemethyl 1-methylpiperidine-3-carboxylate
CAS Registry NumberNot Available
SMILES
COC(=O)C1CCCN(C)C1
InChI Identifier
InChI=1S/C8H15NO2/c1-9-5-3-4-7(6-9)8(10)11-2/h7H,3-6H2,1-2H3
InChI KeyLLEOWWWENNCINW-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as piperidinecarboxylic acids. Piperidinecarboxylic acids are compounds containing a piperidine ring which bears a carboxylic acid group.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassPiperidines
Sub ClassPiperidinecarboxylic acids and derivatives
Direct ParentPiperidinecarboxylic acids
Alternative Parents
Substituents
  • Piperidinecarboxylic acid
  • Methyl ester
  • Amino acid or derivatives
  • Carboxylic acid ester
  • Tertiary amine
  • Tertiary aliphatic amine
  • Carboxylic acid derivative
  • Monocarboxylic acid or derivatives
  • Azacycle
  • Organopnictogen compound
  • Organooxygen compound
  • Organonitrogen compound
  • Amine
  • Organic oxygen compound
  • Carbonyl group
  • Organic oxide
  • Hydrocarbon derivative
  • Organic nitrogen compound
  • Aliphatic heteromonocyclic compound
Molecular FrameworkAliphatic heteromonocyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological locationSource
ProcessNot Available
RoleNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
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 IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound15535
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 ]