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Showing metabocard for Nicotine imine (HMDB0001010)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2005-11-16 15:48:42 UTC
Update Date2021-09-14 15:46:58 UTC
HMDB IDHMDB0001010
Secondary Accession Numbers
  • HMDB01010
Metabolite Identification
Common NameNicotine imine
DescriptionNicotine imine belongs to the class of organic compounds known as alkaloids and derivatives. These are naturally occurring chemical compounds that contain mostly basic nitrogen atoms. This group also includes some related compounds with neutral and even weakly acidic properties. Also some synthetic compounds of similar structure are attributed to alkaloids. In addition to carbon, hydrogen and nitrogen, alkaloids may also contain oxygen, sulfur and more rarely other elements such as chlorine, bromine, and phosphorus. In humans, nicotine imine is involved in the nicotine metabolism pathway. Nicotine imine has been detected, but not quantified in, a few different foods, such as anatidaes (Anatidae), chickens (Gallus gallus), and domestic pigs (Sus scrofa domestica). This could make nicotine imine a potential biomarker for the consumption of these foods. Nicotine imine 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 very few articles have been published on Nicotine imine.
Structure
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0001010 (Nicotine imine)

  Mrv0541 02231218522D          

 12 13  0  0  0  0            999 V2000
    2.8046   -1.8388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6296   -1.8388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8846   -2.6234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2171   -3.1083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5497   -2.6234    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    1.7651   -2.8783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2171   -3.9333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9316   -4.3458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9316   -5.1708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2171   -5.5833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5027   -5.1708    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5027   -4.3458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  3  1  0  0  0  0
  5  1  2  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  4  1  0  0  0  0
  8  7  2  0  0  0  0
  9  8  1  0  0  0  0
 10  9  2  0  0  0  0
 11 10  1  0  0  0  0
 12 11  2  0  0  0  0
 12  7  1  0  0  0  0
M  CHG  1   5   1
M  END
Download

3D MOL for HMDB0001010 (Nicotine imine)

HMDB0001010
     RDKit          3D
Nicotine imine
 25 26  0  0  0  0  0  0  0  0999 V2000
   -1.3802    1.8090   -0.3095 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4498    0.3517   -0.1973 N   0  0  0  0  0  4  0  0  0  0  0  0
   -2.5438   -0.2791    0.0786 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3178   -1.7609    0.1330 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8307   -1.7295    0.5647 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4095   -0.5970   -0.3758 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9466   -0.1406   -0.0909 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4674    0.9691   -0.6894 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7690    1.4091   -0.3978 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5421    0.7142    0.5072 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0115   -0.3707    1.0814 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7666   -0.8089    0.8160 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5661    2.2288    0.2888 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3170    2.2570    0.1223 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3693    2.1400   -1.3576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4981    0.2019    0.2479 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9405   -2.2489    0.8797 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3478   -2.2035   -0.8752 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3284   -2.6710    0.3494 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7972   -1.3943    1.6139 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4739   -1.0774   -1.4022 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9156    1.5472   -1.4145 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1749    2.2917   -0.8773 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5641    1.0552    0.7396 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4124   -1.6933    1.3219 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
  6  2  1  0
 12  7  1  0
  1 13  1  0
  1 14  1  0
  1 15  1  0
  3 16  1  0
  4 17  1  0
  4 18  1  0
  5 19  1  0
  5 20  1  0
  6 21  1  0
  8 22  1  0
  9 23  1  0
 10 24  1  0
 12 25  1  0
M  CHG  1   2   1
M  END
Download

3D SDF for HMDB0001010 (Nicotine imine)

  Mrv0541 02231218522D          

 12 13  0  0  0  0            999 V2000
    2.8046   -1.8388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6296   -1.8388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8846   -2.6234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2171   -3.1083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5497   -2.6234    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    1.7651   -2.8783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2171   -3.9333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9316   -4.3458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9316   -5.1708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2171   -5.5833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5027   -5.1708    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5027   -4.3458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  3  1  0  0  0  0
  5  1  2  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  4  1  0  0  0  0
  8  7  2  0  0  0  0
  9  8  1  0  0  0  0
 10  9  2  0  0  0  0
 11 10  1  0  0  0  0
 12 11  2  0  0  0  0
 12  7  1  0  0  0  0
M  CHG  1   5   1
M  END
> <DATABASE_ID>
HMDB0001010

> <DATABASE_NAME>
hmdb

> <SMILES>
C[N+]1=CCCC1C1=CC=CN=C1

> <INCHI_IDENTIFIER>
InChI=1S/C10H13N2/c1-12-7-3-5-10(12)9-4-2-6-11-8-9/h2,4,6-8,10H,3,5H2,1H3/q+1

> <INCHI_KEY>
GTQXYYYOJZZJHL-UHFFFAOYSA-N

> <FORMULA>
C10H13N2

> <MOLECULAR_WEIGHT>
161.2236

> <EXACT_MASS>
161.107873426

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
18.136804668003723

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-methyl-2-(pyridin-3-yl)-3,4-dihydro-2H-pyrrol-1-ium

> <ALOGPS_LOGP>
-1.95

> <JCHEM_LOGP>
-2.8685199051384123

> <ALOGPS_LOGS>
-2.96

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
4.461617705167328

> <JCHEM_POLAR_SURFACE_AREA>
15.9

> <JCHEM_REFRACTIVITY>
59.8049

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.14e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-methyl-2-(pyridin-3-yl)-3,4-dihydro-2H-pyrrol-1-ium

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0001010 (Nicotine imine)

HMDB0001010
     RDKit          3D
Nicotine imine
 25 26  0  0  0  0  0  0  0  0999 V2000
   -1.3802    1.8090   -0.3095 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4498    0.3517   -0.1973 N   0  0  0  0  0  4  0  0  0  0  0  0
   -2.5438   -0.2791    0.0786 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3178   -1.7609    0.1330 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8307   -1.7295    0.5647 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4095   -0.5970   -0.3758 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9466   -0.1406   -0.0909 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4674    0.9691   -0.6894 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7690    1.4091   -0.3978 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5421    0.7142    0.5072 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0115   -0.3707    1.0814 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7666   -0.8089    0.8160 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5661    2.2288    0.2888 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3170    2.2570    0.1223 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3693    2.1400   -1.3576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4981    0.2019    0.2479 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9405   -2.2489    0.8797 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3478   -2.2035   -0.8752 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3284   -2.6710    0.3494 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7972   -1.3943    1.6139 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4739   -1.0774   -1.4022 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9156    1.5472   -1.4145 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1749    2.2917   -0.8773 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5641    1.0552    0.7396 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4124   -1.6933    1.3219 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
  6  2  1  0
 12  7  1  0
  1 13  1  0
  1 14  1  0
  1 15  1  0
  3 16  1  0
  4 17  1  0
  4 18  1  0
  5 19  1  0
  5 20  1  0
  6 21  1  0
  8 22  1  0
  9 23  1  0
 10 24  1  0
 12 25  1  0
M  CHG  1   2   1
M  END
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PDB for HMDB0001010 (Nicotine imine)

HEADER    PROTEIN                                 23-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-FEB-12         0                                  
HETATM    1  C   UNK     0       5.235  -3.432   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       6.775  -3.432   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       7.251  -4.897   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       6.005  -5.802   0.000  0.00  0.00           C+0
HETATM    5  N   UNK     0       4.760  -4.897   0.000  0.00  0.00           N+1
HETATM    6  C   UNK     0       3.295  -5.373   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       6.005  -7.342   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       7.339  -8.112   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       7.339  -9.652   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       6.005 -10.422   0.000  0.00  0.00           C+0
HETATM   11  N   UNK     0       4.672  -9.652   0.000  0.00  0.00           N+0
HETATM   12  C   UNK     0       4.672  -8.112   0.000  0.00  0.00           C+0
CONECT    1    2    5                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5    7                                                  
CONECT    5    1    4    6                                                  
CONECT    6    5                                                            
CONECT    7    4    8   12                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11    7                                                       
MASTER        0    0    0    0    0    0    0    0   12    0   26    0
END
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3D PDB for HMDB0001010 (Nicotine imine)

COMPND    HMDB0001010
HETATM    1  C1  UNL     1      -1.380   1.809  -0.309  1.00  0.00           C  
HETATM    2  N1  UNL     1      -1.450   0.352  -0.197  1.00  0.00           N1+
HETATM    3  C2  UNL     1      -2.544  -0.279   0.079  1.00  0.00           C  
HETATM    4  C3  UNL     1      -2.318  -1.761   0.133  1.00  0.00           C  
HETATM    5  C4  UNL     1      -0.831  -1.729   0.565  1.00  0.00           C  
HETATM    6  C5  UNL     1      -0.409  -0.597  -0.376  1.00  0.00           C  
HETATM    7  C6  UNL     1       0.947  -0.141  -0.091  1.00  0.00           C  
HETATM    8  C7  UNL     1       1.467   0.969  -0.689  1.00  0.00           C  
HETATM    9  C8  UNL     1       2.769   1.409  -0.398  1.00  0.00           C  
HETATM   10  C9  UNL     1       3.542   0.714   0.507  1.00  0.00           C  
HETATM   11  N2  UNL     1       3.011  -0.371   1.081  1.00  0.00           N  
HETATM   12  C10 UNL     1       1.767  -0.809   0.816  1.00  0.00           C  
HETATM   13  H1  UNL     1      -0.566   2.229   0.289  1.00  0.00           H  
HETATM   14  H2  UNL     1      -2.317   2.257   0.122  1.00  0.00           H  
HETATM   15  H3  UNL     1      -1.369   2.140  -1.358  1.00  0.00           H  
HETATM   16  H4  UNL     1      -3.498   0.202   0.248  1.00  0.00           H  
HETATM   17  H5  UNL     1      -2.940  -2.249   0.880  1.00  0.00           H  
HETATM   18  H6  UNL     1      -2.348  -2.203  -0.875  1.00  0.00           H  
HETATM   19  H7  UNL     1      -0.328  -2.671   0.349  1.00  0.00           H  
HETATM   20  H8  UNL     1      -0.797  -1.394   1.614  1.00  0.00           H  
HETATM   21  H9  UNL     1      -0.474  -1.077  -1.402  1.00  0.00           H  
HETATM   22  H10 UNL     1       0.916   1.547  -1.414  1.00  0.00           H  
HETATM   23  H11 UNL     1       3.175   2.292  -0.877  1.00  0.00           H  
HETATM   24  H12 UNL     1       4.564   1.055   0.740  1.00  0.00           H  
HETATM   25  H13 UNL     1       1.412  -1.693   1.322  1.00  0.00           H  
CONECT    1    2   13   14   15
CONECT    2    3    3    6
CONECT    3    4   16
CONECT    4    5   17   18
CONECT    5    6   19   20
CONECT    6    7   21
CONECT    7    8    8   12
CONECT    8    9   22
CONECT    9   10   10   23
CONECT   10   11   24
CONECT   11   12   12
CONECT   12   25
END
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SMILES for HMDB0001010 (Nicotine imine)

C[N+]1=CCCC1C1=CC=CN=C1
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INCHI for HMDB0001010 (Nicotine imine)

InChI=1S/C10H13N2/c1-12-7-3-5-10(12)9-4-2-6-11-8-9/h2,4,6-8,10H,3,5H2,1H3/q+1
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
(S)-1-(Methylene-11C)-2-(3-pyridinyl)-pyrrolidiumHMDB
(S)-1-(Methylene-11C)-2-(3-pyridinyl)pyrrolidiniumHMDB
11C-Nicotine imineHMDB
Nicotine iminiumHMDB, MeSH
Nicotine-delta 1'-(5')-iminiumHMDB
Nicotine delta 1'(5)' iminium ionMeSH, HMDB
Chemical FormulaC10H13N2
Average Molecular Weight161.2236
Monoisotopic Molecular Weight161.107873426
IUPAC Name1-methyl-2-(pyridin-3-yl)-3,4-dihydro-2H-pyrrol-1-ium
Traditional Name1-methyl-2-(pyridin-3-yl)-3,4-dihydro-2H-pyrrol-1-ium
CAS Registry Number74710-78-4
SMILES
C[N+]1=CCCC1C1=CC=CN=C1
InChI Identifier
InChI=1S/C10H13N2/c1-12-7-3-5-10(12)9-4-2-6-11-8-9/h2,4,6-8,10H,3,5H2,1H3/q+1
InChI KeyGTQXYYYOJZZJHL-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as alkaloids and derivatives. These are naturally occurring chemical compounds that contain mostly basic nitrogen atoms. This group also includes some related compounds with neutral and even weakly acidic properties. Also some synthetic compounds of similar structure are attributed to alkaloids. In addition to carbon, hydrogen and nitrogen, alkaloids may also contain oxygen, sulfur and more rarely other elements such as chlorine, bromine, and phosphorus.
KingdomOrganic compounds
Super ClassAlkaloids and derivatives
ClassNot Available
Sub ClassNot Available
Direct ParentAlkaloids and derivatives
Alternative Parents
Substituents
  • Alkaloid or derivatives
  • Pyridine
  • Heteroaromatic compound
  • Pyrroline
  • Azacycle
  • Organoheterocyclic compound
  • Organic nitrogen compound
  • Organopnictogen compound
  • Hydrocarbon derivative
  • Organonitrogen compound
  • Organic cation
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic compounds
External Descriptors
Ontology
Physiological effectNot Available
Disposition
Biological locationSource
Process
Naturally occurring process
Role
Biological role
Physical Properties
StateSolid
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 Locations
  • Cytoplasm
Biospecimen Locations
  • Blood
  • Urine
Tissue Locations
  • Kidney
  • Liver
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodExpected but not QuantifiedNot QuantifiedNot AvailableNot AvailableNormal
      Not Available
 details
UrineExpected but not QuantifiedNot QuantifiedNot AvailableNot AvailableNormal
      Not Available
 details
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB022368
KNApSAcK IDNot Available
Chemspider ID418
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN ID5940
PubChem Compound431
PDB IDNot Available
ChEBI ID173425
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 ReferencesNot Available