Showing metabocard for Ethyl nicotinate (MMDBc0047698)

Record Information
Version1.0
StatusDetected and Quantified
Creation Date2021-11-19 15:38:32 UTC
Update Date2024-10-06 19:56:10 UTC
Metabolite IDMMDBc0047698
Metabolite Identification
Common NameEthyl nicotinate
DescriptionEthyl nicotinate, also known as mucotherm, belongs to the class of organic compounds known as pyridinecarboxylic acids. Pyridinecarboxylic acids are compounds containing a pyridine ring bearing a carboxylic acid group. Ethyl nicotinate is a strong basic compound (based on its pKa). Outside of the human body, Ethyl nicotinate has been detected, but not quantified in, sweet oranges. This could make ethyl nicotinate a potential biomarker for the consumption of these foods. These are compounds containing a pyridine ring bearing a carboxylic acid group.
Structure
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for #<Metabolite:0x00007f91e96329c8>


  Mrv1652305271900112D          

 11 11  0  0  0  0            999 V2000
    1.4030   -1.0020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030   -0.2001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6813    0.2009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0397   -0.2001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0397   -1.0020    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6813   -1.4030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    1.4030    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6813    1.0020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0397    1.4030    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6813    1.0020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4030    1.4030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  8  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
M  END
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3D MOL for #<Metabolite:0x00007f91e96329c8>

HMDB0059846
     RDKit          3D
Ethyl nicotinate
 20 20  0  0  0  0  0  0  0  0999 V2000
   -3.3090    0.0047   -0.3604 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6201   -0.5359    0.8663 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2187   -0.7020    0.6645 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4365    0.3786    0.3439 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0141    1.5006    0.2403 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9977    0.2826    0.1243 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6509   -0.9131    0.2284 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0124   -0.9502    0.0104 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7426    0.1794   -0.3104 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0687    1.3387   -0.4047 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7280    1.3962   -0.1936 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2406    1.1138   -0.3691 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8467   -0.4071   -1.2921 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3760   -0.2803   -0.3705 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7063    0.2679    1.6515 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0971   -1.4513    1.2278 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0864   -1.8070    0.4801 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5340   -1.9005    0.0928 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8194    0.1275   -0.4788 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2251    2.3574   -0.2811 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11  6  1  0
  1 12  1  0
  1 13  1  0
  1 14  1  0
  2 15  1  0
  2 16  1  0
  7 17  1  0
  8 18  1  0
  9 19  1  0
 11 20  1  0
M  END
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3D SDF for #<Metabolite:0x00007f91e96329c8>


  Mrv1652305271900112D          

 11 11  0  0  0  0            999 V2000
    1.4030   -1.0020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030   -0.2001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6813    0.2009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0397   -0.2001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0397   -1.0020    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6813   -1.4030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    1.4030    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6813    1.0020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0397    1.4030    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6813    1.0020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4030    1.4030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  8  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0047698

> <DATABASE_NAME>
MIME

> <SMILES>
CCOC(=O)C1=CN=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C8H9NO2/c1-2-11-8(10)7-4-3-5-9-6-7/h3-6H,2H2,1H3

> <INCHI_KEY>
XBLVHTDFJBKJLG-UHFFFAOYSA-N

> <FORMULA>
C8H9NO2

> <MOLECULAR_WEIGHT>
151.1626

> <EXACT_MASS>
151.063328537

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
20

> <JCHEM_AVERAGE_POLARIZABILITY>
15.300318404740555

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
ethyl pyridine-3-carboxylate

> <ALOGPS_LOGP>
1.17

> <JCHEM_LOGP>
1.1158583076666668

> <ALOGPS_LOGS>
-0.12

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
3.2431650956303235

> <JCHEM_POLAR_SURFACE_AREA>
39.19

> <JCHEM_REFRACTIVITY>
40.675000000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.14e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
nicotinic acid, ethyl ester

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for #<Metabolite:0x00007f91e96329c8>

HMDB0059846
     RDKit          3D
Ethyl nicotinate
 20 20  0  0  0  0  0  0  0  0999 V2000
   -3.3090    0.0047   -0.3604 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6201   -0.5359    0.8663 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2187   -0.7020    0.6645 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4365    0.3786    0.3439 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0141    1.5006    0.2403 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9977    0.2826    0.1243 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6509   -0.9131    0.2284 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0124   -0.9502    0.0104 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7426    0.1794   -0.3104 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0687    1.3387   -0.4047 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7280    1.3962   -0.1936 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2406    1.1138   -0.3691 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8467   -0.4071   -1.2921 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3760   -0.2803   -0.3705 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7063    0.2679    1.6515 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0971   -1.4513    1.2278 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0864   -1.8070    0.4801 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5340   -1.9005    0.0928 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8194    0.1275   -0.4788 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2251    2.3574   -0.2811 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11  6  1  0
  1 12  1  0
  1 13  1  0
  1 14  1  0
  2 15  1  0
  2 16  1  0
  7 17  1  0
  8 18  1  0
  9 19  1  0
 11 20  1  0
M  END
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PDB for #<Metabolite:0x00007f91e96329c8>

HEADER    PROTEIN                                 27-MAY-19   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   27-MAY-19         0                                  
HETATM    1  C   UNK     0       2.619  -1.870   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.619  -0.374   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.272   0.375   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.074  -0.374   0.000  0.00  0.00           C+0
HETATM    5  N   UNK     0      -0.074  -1.870   0.000  0.00  0.00           N+0
HETATM    6  C   UNK     0       1.272  -2.619   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       2.619   2.619   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       1.272   1.870   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      -0.074   2.619   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0      -1.272   1.870   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -2.619   2.619   0.000  0.00  0.00           C+0
CONECT    1    2    6                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4    8                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    1    5                                                       
CONECT    7    8                                                            
CONECT    8    3    7    9                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10                                                            
MASTER        0    0    0    0    0    0    0    0   11    0   22    0
END
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3D PDB for #<Metabolite:0x00007f91e96329c8>

COMPND    HMDB0059846
HETATM    1  C1  UNL     1      -3.309   0.005  -0.360  1.00  0.00           C  
HETATM    2  C2  UNL     1      -2.620  -0.536   0.866  1.00  0.00           C  
HETATM    3  O1  UNL     1      -1.219  -0.702   0.665  1.00  0.00           O  
HETATM    4  C3  UNL     1      -0.436   0.379   0.344  1.00  0.00           C  
HETATM    5  O2  UNL     1      -1.014   1.501   0.240  1.00  0.00           O  
HETATM    6  C4  UNL     1       0.998   0.283   0.124  1.00  0.00           C  
HETATM    7  C5  UNL     1       1.651  -0.913   0.228  1.00  0.00           C  
HETATM    8  C6  UNL     1       3.012  -0.950   0.010  1.00  0.00           C  
HETATM    9  C7  UNL     1       3.743   0.179  -0.310  1.00  0.00           C  
HETATM   10  N1  UNL     1       3.069   1.339  -0.405  1.00  0.00           N  
HETATM   11  C8  UNL     1       1.728   1.396  -0.194  1.00  0.00           C  
HETATM   12  H1  UNL     1      -3.241   1.114  -0.369  1.00  0.00           H  
HETATM   13  H2  UNL     1      -2.847  -0.407  -1.292  1.00  0.00           H  
HETATM   14  H3  UNL     1      -4.376  -0.280  -0.370  1.00  0.00           H  
HETATM   15  H4  UNL     1      -2.706   0.268   1.652  1.00  0.00           H  
HETATM   16  H5  UNL     1      -3.097  -1.451   1.228  1.00  0.00           H  
HETATM   17  H6  UNL     1       1.086  -1.807   0.480  1.00  0.00           H  
HETATM   18  H7  UNL     1       3.534  -1.900   0.093  1.00  0.00           H  
HETATM   19  H8  UNL     1       4.819   0.127  -0.479  1.00  0.00           H  
HETATM   20  H9  UNL     1       1.225   2.357  -0.281  1.00  0.00           H  
CONECT    1    2   12   13   14
CONECT    2    3   15   16
CONECT    3    4
CONECT    4    5    5    6
CONECT    6    7    7   11
CONECT    7    8   17
CONECT    8    9    9   18
CONECT    9   10   19
CONECT   10   11   11
CONECT   11   20
END
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SMILES for #<Metabolite:0x00007f91e96329c8>

CCOC(=O)C1=CN=CC=C1
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INCHI for #<Metabolite:0x00007f91e96329c8>

InChI=1S/C8H9NO2/c1-2-11-8(10)7-4-3-5-9-6-7/h3-6H,2H2,1H3
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Synonyms
ValueSource
Nicotine acid ethyl esterKegg
MucothermKegg
Ethyl nicotinic acidGenerator
Ethyl pyridine-3-carboxylateHMDB
3-CarboethoxypyridineHMDB
EthylnicotinateHMDB
Ethyl-nicotinateHMDB
Nicotinic acid, ethyl esterHMDB
Molecular FormulaC8H9NO2
Average Mass151.1626
Monoisotopic Mass151.063328537
IUPAC Nameethyl pyridine-3-carboxylate
Traditional Namenicotinic acid, ethyl ester
CAS Registry NumberNot Available
SMILES
CCOC(=O)C1=CN=CC=C1
InChI Identifier
InChI=1S/C8H9NO2/c1-2-11-8(10)7-4-3-5-9-6-7/h3-6H,2H2,1H3
InChI KeyXBLVHTDFJBKJLG-UHFFFAOYSA-N