Showing metabocard for Ethyl tiglate (MMDBc0047702)

Record Information
Version1.0
StatusDetected and Quantified
Creation Date2021-11-19 15:38:43 UTC
Update Date2024-04-30 20:28:54 UTC
Metabolite IDMMDBc0047702
Metabolite Identification
Common NameEthyl tiglate
DescriptionEthyl tiglate, also known as ethyl tiglic acid or fema 2460, belongs to the class of organic compounds known as fatty acid esters. These are carboxylic ester derivatives of a fatty acid. Ethyl tiglate is a very hydrophobic molecule, practically insoluble in water, and relatively neutral.
Structure
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for #<Metabolite:0x00007f46a9776e28>


  Mrv1652305271900122D          

  9  8  0  0  0  0            999 V2000
    1.2375    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -2.1434    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
   -0.4125   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2375   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0
  5  2  1  0  0  0  0
  6  3  1  0  0  0  0
  6  4  2  0  0  0  0
  7  6  1  0  0  0  0
  8  7  2  0  0  0  0
  9  5  1  0  0  0  0
  9  7  1  0  0  0  0
M  END
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3D MOL for #<Metabolite:0x00007f46a9776e28>

HMDB0038962
     RDKit          3D
Ethyl tiglate
 21 20  0  0  0  0  0  0  0  0999 V2000
   -3.1549    1.0743   -0.8499 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7187    1.1691   -0.5352 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0175    0.1551   -0.0553 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7345   -1.1256    0.1670 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4201    0.2938    0.2462 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9758    1.4009    0.0386 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1727   -0.7296    0.7412 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5426   -0.6564    1.0466 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4092   -0.3121   -0.1163 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4809    2.0673   -1.2340 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7821    0.8153    0.0244 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3803    0.3479   -1.6601 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1455    2.0985   -0.6838 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1258   -1.2061    1.2215 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0532   -1.9958    0.0132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5814   -1.2657   -0.5083 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6656    0.1435    1.8224 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9164   -1.5858    1.5107 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4687   -0.4964    0.1888 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2326   -0.9646   -0.9910 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3712    0.7725   -0.3866 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
  3  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  1 10  1  0
  1 11  1  0
  1 12  1  0
  2 13  1  0
  4 14  1  0
  4 15  1  0
  4 16  1  0
  8 17  1  0
  8 18  1  0
  9 19  1  0
  9 20  1  0
  9 21  1  0
M  END
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3D SDF for #<Metabolite:0x00007f46a9776e28>


  Mrv1652305271900122D          

  9  8  0  0  0  0            999 V2000
    1.2375    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -2.1434    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
   -0.4125   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2375   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0
  5  2  1  0  0  0  0
  6  3  1  0  0  0  0
  6  4  2  0  0  0  0
  7  6  1  0  0  0  0
  8  7  2  0  0  0  0
  9  5  1  0  0  0  0
  9  7  1  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0047702

> <DATABASE_NAME>
MIME

> <SMILES>
CCOC(=O)C(\C)=C\C

> <INCHI_IDENTIFIER>
InChI=1S/C7H12O2/c1-4-6(3)7(8)9-5-2/h4H,5H2,1-3H3/b6-4+

> <INCHI_KEY>
OAPHLAAOJMTMLY-GQCTYLIASA-N

> <FORMULA>
C7H12O2

> <MOLECULAR_WEIGHT>
128.169

> <EXACT_MASS>
128.083729628

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
21

> <JCHEM_AVERAGE_POLARIZABILITY>
14.581243298081702

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
ethyl (2E)-2-methylbut-2-enoate

> <ALOGPS_LOGP>
2.18

> <JCHEM_LOGP>
2.0511681206666674

> <ALOGPS_LOGS>
-1.33

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-6.841925019659757

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
36.8397

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.04e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
ethyl tiglate

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for #<Metabolite:0x00007f46a9776e28>

HMDB0038962
     RDKit          3D
Ethyl tiglate
 21 20  0  0  0  0  0  0  0  0999 V2000
   -3.1549    1.0743   -0.8499 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7187    1.1691   -0.5352 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0175    0.1551   -0.0553 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7345   -1.1256    0.1670 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4201    0.2938    0.2462 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9758    1.4009    0.0386 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1727   -0.7296    0.7412 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5426   -0.6564    1.0466 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4092   -0.3121   -0.1163 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4809    2.0673   -1.2340 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7821    0.8153    0.0244 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3803    0.3479   -1.6601 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1455    2.0985   -0.6838 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1258   -1.2061    1.2215 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0532   -1.9958    0.0132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5814   -1.2657   -0.5083 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6656    0.1435    1.8224 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9164   -1.5858    1.5107 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4687   -0.4964    0.1888 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2326   -0.9646   -0.9910 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3712    0.7725   -0.3866 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
  3  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  1 10  1  0
  1 11  1  0
  1 12  1  0
  2 13  1  0
  4 14  1  0
  4 15  1  0
  4 16  1  0
  8 17  1  0
  8 18  1  0
  9 19  1  0
  9 20  1  0
  9 21  1  0
M  END
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PDB for #<Metabolite:0x00007f46a9776e28>

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       2.310   1.334   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.000  -5.335   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.770   1.334   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.540   0.000   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.770  -4.001   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.770  -1.334   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      -2.310  -1.334   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0       0.000  -2.667   0.000  0.00  0.00           O+0
CONECT    1    4                                                            
CONECT    2    5                                                            
CONECT    3    6                                                            
CONECT    4    1    6                                                       
CONECT    5    2    9                                                       
CONECT    6    3    4    7                                                  
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    5    7                                                       
MASTER        0    0    0    0    0    0    0    0    9    0   16    0
END
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3D PDB for #<Metabolite:0x00007f46a9776e28>

COMPND    HMDB0038962
HETATM    1  C1  UNL     1      -3.155   1.074  -0.850  1.00  0.00           C  
HETATM    2  C2  UNL     1      -1.719   1.169  -0.535  1.00  0.00           C  
HETATM    3  C3  UNL     1      -1.018   0.155  -0.055  1.00  0.00           C  
HETATM    4  C4  UNL     1      -1.735  -1.126   0.167  1.00  0.00           C  
HETATM    5  C5  UNL     1       0.420   0.294   0.246  1.00  0.00           C  
HETATM    6  O1  UNL     1       0.976   1.401   0.039  1.00  0.00           O  
HETATM    7  O2  UNL     1       1.173  -0.730   0.741  1.00  0.00           O  
HETATM    8  C6  UNL     1       2.543  -0.656   1.047  1.00  0.00           C  
HETATM    9  C7  UNL     1       3.409  -0.312  -0.116  1.00  0.00           C  
HETATM   10  H1  UNL     1      -3.481   2.067  -1.234  1.00  0.00           H  
HETATM   11  H2  UNL     1      -3.782   0.815   0.024  1.00  0.00           H  
HETATM   12  H3  UNL     1      -3.380   0.348  -1.660  1.00  0.00           H  
HETATM   13  H4  UNL     1      -1.145   2.099  -0.684  1.00  0.00           H  
HETATM   14  H5  UNL     1      -2.126  -1.206   1.221  1.00  0.00           H  
HETATM   15  H6  UNL     1      -1.053  -1.996   0.013  1.00  0.00           H  
HETATM   16  H7  UNL     1      -2.581  -1.266  -0.508  1.00  0.00           H  
HETATM   17  H8  UNL     1       2.666   0.144   1.822  1.00  0.00           H  
HETATM   18  H9  UNL     1       2.916  -1.586   1.511  1.00  0.00           H  
HETATM   19  H10 UNL     1       4.469  -0.496   0.189  1.00  0.00           H  
HETATM   20  H11 UNL     1       3.233  -0.965  -0.991  1.00  0.00           H  
HETATM   21  H12 UNL     1       3.371   0.772  -0.387  1.00  0.00           H  
CONECT    1    2   10   11   12
CONECT    2    3    3   13
CONECT    3    4    5
CONECT    4   14   15   16
CONECT    5    6    6    7
CONECT    7    8
CONECT    8    9   17   18
CONECT    9   19   20   21
END
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SMILES for #<Metabolite:0x00007f46a9776e28>

CCOC(=O)C(\C)=C\C
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INCHI for #<Metabolite:0x00007f46a9776e28>

InChI=1S/C7H12O2/c1-4-6(3)7(8)9-5-2/h4H,5H2,1-3H3/b6-4+
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Synonyms
ValueSource
Ethyl 2-methylbut-2-enoateKegg
(e)-2-Methyl-2-butenoic acid ethyl esterKegg
Ethyl 2-methylbut-2-enoic acidGenerator
(e)-2-Methyl-2-butenoate ethyl esterGenerator
Ethyl tiglic acidGenerator
(e)-2-Butenoic acid, 2-methyl-, ethyl esterHMDB
(e)-Ethyl 2-methyl-2-butenoateHMDB
(e)-Ethyl 2-methylcrotonateHMDB
2-Butenoic acid, 2-methyl-, ethyl esterHMDB
2-Methyl-ethyl ester(2E)-2-butenoic acidHMDB
2-Methyl-ethyl ester(e)-2-butenoic acidHMDB
2-Methyl-ethyl ester(e)-crotonic acidHMDB
Ethyl (2E)-2-methyl-2-butenoateHMDB
Ethyl (e)-2-methyl-2-butenoateHMDB
Ethyl (e)-2-methylcrotonateHMDB
Ethyl 2-methylcrotonateHMDB
Ethyl alpha -methylcrotonateHMDB
Ethyl alpha-methylcrotonateHMDB
Ethyl trans-2-methyl-2-butenoateHMDB
Ethyl trans-2-methylcrotonateHMDB
Ethyl-2-methylbut-2-enoateHMDB
FEMA 2460HMDB
Tiglic acid ethyl esterHMDB
Tiglic acid, ethyl esterHMDB
Tiglic acid, ethyl ester (6ci,7ci)HMDB
Molecular FormulaC7H12O2
Average Mass128.169
Monoisotopic Mass128.083729628
IUPAC Nameethyl (2E)-2-methylbut-2-enoate
Traditional Nameethyl tiglate
CAS Registry NumberNot Available
SMILES
CCOC(=O)C(\C)=C\C
InChI Identifier
InChI=1S/C7H12O2/c1-4-6(3)7(8)9-5-2/h4H,5H2,1-3H3/b6-4+
InChI KeyOAPHLAAOJMTMLY-GQCTYLIASA-N