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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:46:03 UTC

Update Date

2023-02-21 17:21:26 UTC

HMDB ID

HMDB0031869

Secondary Accession Numbers

HMDB31869

Metabolite Identification

Common Name

(S,E)-Lyratol propanoate

Description

(S,E)-Lyratol propanoate, also known as (S,e)-lyratol propanoic acid, belongs to the class of organic compounds known as carboxylic acid esters. These are carboxylic acid derivatives in which the carbon atom from the carbonyl group is attached to an alkyl or an aryl moiety through an oxygen atom (forming an ester group). Based on a literature review very few articles have been published on (S,E)-Lyratol propanoate.

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI

HMDB0031869
     RDKit          3D
(S,E)-Lyratol propanoate
 35 34  0  0  0  0  0  0  0  0999 V2000
   -3.9240   -2.1192   -0.5433 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1349   -1.1541   -0.9809 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3633   -0.2557   -0.0849 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9353   -0.4004   -0.4401 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0227   -0.7457    0.4449 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3658   -1.0104    1.8468 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3964   -0.8652   -0.0133 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2475    0.0147    0.6770 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5991   -0.0121    0.3289 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9961   -0.8064   -0.5710 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5927    0.8765    0.9941 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9640    0.6212    0.4094 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8145    1.1281   -0.3577 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9756    2.0130   -0.8454 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2152    1.4908   -0.0729 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9968   -2.2435    0.5327 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4772   -2.7633   -1.1878 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0458   -1.0105   -2.0480 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5636   -0.4479    0.9862 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6530   -0.2111   -1.4688 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4773   -1.5478    2.3279 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2546   -1.6530    1.9810 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4756   -0.0585    2.4455 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4906   -0.6498   -1.0895 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7419   -1.9306    0.1135 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3322    1.9617    0.8208 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6534    0.6565    2.0782 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7384    1.1652    0.9698 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1509   -0.4654    0.4967 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9652    0.8960   -0.6784 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9325    1.7983   -1.0734 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3306    3.0174   -1.0358 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5836    0.9676    0.8498 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9166    1.1744   -0.8784 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3648    2.5694    0.1215 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
  3 13  1  0
 13 14  2  3
 13 15  1  0
  1 16  1  0
  1 17  1  0
  2 18  1  0
  3 19  1  0
  4 20  1  0
  6 21  1  0
  6 22  1  0
  6 23  1  0
  7 24  1  0
  7 25  1  0
 11 26  1  0
 11 27  1  0
 12 28  1  0
 12 29  1  0
 12 30  1  0
 14 31  1  0
 14 32  1  0
 15 33  1  0
 15 34  1  0
 15 35  1  0
M  END

  Mrv0541 05061306112D          

 15 14  0  0  0  0            999 V2000
    3.6829    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6039    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8263    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1118   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9684    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3974    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1105    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6829    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2539    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1118    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9684    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3974    0.4125    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
    0.8250   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  6  1  2  0  0  0  0
  7  2  1  0  0  0  0
 10  3  2  0  0  0  0
 10  4  1  0  0  0  0
 11  5  1  0  0  0  0
 11  8  2  0  0  0  0
 11  9  1  0  0  0  0
 12  6  1  0  0  0  0
 12  8  1  0  0  0  0
 12 10  1  0  0  0  0
 13  7  1  0  0  0  0
 14 13  2  0  0  0  0
 15  9  1  0  0  0  0
 15 13  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0031869

> <DATABASE_NAME>
hmdb

> <SMILES>
CCC(=O)OC\C(C)=C\C(C=C)C(C)=C

> <INCHI_IDENTIFIER>
InChI=1S/C13H20O2/c1-6-12(10(3)4)8-11(5)9-15-13(14)7-2/h6,8,12H,1,3,7,9H2,2,4-5H3/b11-8+

> <INCHI_KEY>
UYACSVLHQPEITQ-DHZHZOJOSA-N

> <FORMULA>
C13H20O2

> <MOLECULAR_WEIGHT>
208.2967

> <EXACT_MASS>
208.146329884

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
24.5522426487059

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2E)-4-ethenyl-2,5-dimethylhexa-2,5-dien-1-yl propanoate

> <ALOGPS_LOGP>
3.76

> <JCHEM_LOGP>
3.2404406686666674

> <ALOGPS_LOGS>
-3.46

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.040868212443111

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
63.879700000000014

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.29e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2E)-4-ethenyl-2,5-dimethylhexa-2,5-dien-1-yl propanoate

> <JCHEM_VEBER_RULE>
1

$$$$

HMDB0031869
     RDKit          3D
(S,E)-Lyratol propanoate
 35 34  0  0  0  0  0  0  0  0999 V2000
   -3.9240   -2.1192   -0.5433 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1349   -1.1541   -0.9809 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3633   -0.2557   -0.0849 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9353   -0.4004   -0.4401 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0227   -0.7457    0.4449 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3658   -1.0104    1.8468 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3964   -0.8652   -0.0133 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2475    0.0147    0.6770 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5991   -0.0121    0.3289 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9961   -0.8064   -0.5710 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5927    0.8765    0.9941 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9640    0.6212    0.4094 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8145    1.1281   -0.3577 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9756    2.0130   -0.8454 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2152    1.4908   -0.0729 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9968   -2.2435    0.5327 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4772   -2.7633   -1.1878 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0458   -1.0105   -2.0480 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5636   -0.4479    0.9862 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6530   -0.2111   -1.4688 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4773   -1.5478    2.3279 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2546   -1.6530    1.9810 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4756   -0.0585    2.4455 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4906   -0.6498   -1.0895 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7419   -1.9306    0.1135 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3322    1.9617    0.8208 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6534    0.6565    2.0782 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7384    1.1652    0.9698 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1509   -0.4654    0.4967 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9652    0.8960   -0.6784 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9325    1.7983   -1.0734 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3306    3.0174   -1.0358 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5836    0.9676    0.8498 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9166    1.1744   -0.8784 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3648    2.5694    0.1215 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
  3 13  1  0
 13 14  2  3
 13 15  1  0
  1 16  1  0
  1 17  1  0
  2 18  1  0
  3 19  1  0
  4 20  1  0
  6 21  1  0
  6 22  1  0
  6 23  1  0
  7 24  1  0
  7 25  1  0
 11 26  1  0
 11 27  1  0
 12 28  1  0
 12 29  1  0
 12 30  1  0
 14 31  1  0
 14 32  1  0
 15 33  1  0
 15 34  1  0
 15 35  1  0
M  END

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0       6.875   3.080   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.127   0.000   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      10.876   0.770   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       9.542  -1.540   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       5.541   2.310   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       8.208   2.310   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.206   0.770   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       6.875   0.000   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.207   0.000   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       9.542   0.000   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       5.541   0.770   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       8.208   0.770   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.540   0.000   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       1.540  -1.540   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0       2.874   0.770   0.000  0.00  0.00           O+0
CONECT    1    6                                                            
CONECT    2    7                                                            
CONECT    3   10                                                            
CONECT    4   10                                                            
CONECT    5   11                                                            
CONECT    6    1   12                                                       
CONECT    7    2   13                                                       
CONECT    8   11   12                                                       
CONECT    9   11   15                                                       
CONECT   10    3    4   12                                                  
CONECT   11    5    8    9                                                  
CONECT   12    6    8   10                                                  
CONECT   13    7   14   15                                                  
CONECT   14   13                                                            
CONECT   15    9   13                                                       
MASTER        0    0    0    0    0    0    0    0   15    0   28    0
END

COMPND    HMDB0031869
HETATM    1  C1  UNL     1      -3.924  -2.119  -0.543  1.00  0.00           C  
HETATM    2  C2  UNL     1      -3.135  -1.154  -0.981  1.00  0.00           C  
HETATM    3  C3  UNL     1      -2.363  -0.256  -0.085  1.00  0.00           C  
HETATM    4  C4  UNL     1      -0.935  -0.400  -0.440  1.00  0.00           C  
HETATM    5  C5  UNL     1      -0.023  -0.746   0.445  1.00  0.00           C  
HETATM    6  C6  UNL     1      -0.366  -1.010   1.847  1.00  0.00           C  
HETATM    7  C7  UNL     1       1.396  -0.865  -0.013  1.00  0.00           C  
HETATM    8  O1  UNL     1       2.247   0.015   0.677  1.00  0.00           O  
HETATM    9  C8  UNL     1       3.599  -0.012   0.329  1.00  0.00           C  
HETATM   10  O2  UNL     1       3.996  -0.806  -0.571  1.00  0.00           O  
HETATM   11  C9  UNL     1       4.593   0.876   0.994  1.00  0.00           C  
HETATM   12  C10 UNL     1       5.964   0.621   0.409  1.00  0.00           C  
HETATM   13  C11 UNL     1      -2.814   1.128  -0.358  1.00  0.00           C  
HETATM   14  C12 UNL     1      -1.976   2.013  -0.845  1.00  0.00           C  
HETATM   15  C13 UNL     1      -4.215   1.491  -0.073  1.00  0.00           C  
HETATM   16  H1  UNL     1      -3.997  -2.244   0.533  1.00  0.00           H  
HETATM   17  H2  UNL     1      -4.477  -2.763  -1.188  1.00  0.00           H  
HETATM   18  H3  UNL     1      -3.046  -1.011  -2.048  1.00  0.00           H  
HETATM   19  H4  UNL     1      -2.564  -0.448   0.986  1.00  0.00           H  
HETATM   20  H5  UNL     1      -0.653  -0.211  -1.469  1.00  0.00           H  
HETATM   21  H6  UNL     1       0.477  -1.548   2.328  1.00  0.00           H  
HETATM   22  H7  UNL     1      -1.255  -1.653   1.981  1.00  0.00           H  
HETATM   23  H8  UNL     1      -0.476  -0.058   2.446  1.00  0.00           H  
HETATM   24  H9  UNL     1       1.491  -0.650  -1.089  1.00  0.00           H  
HETATM   25  H10 UNL     1       1.742  -1.931   0.113  1.00  0.00           H  
HETATM   26  H11 UNL     1       4.332   1.962   0.821  1.00  0.00           H  
HETATM   27  H12 UNL     1       4.653   0.657   2.078  1.00  0.00           H  
HETATM   28  H13 UNL     1       6.738   1.165   0.970  1.00  0.00           H  
HETATM   29  H14 UNL     1       6.151  -0.465   0.497  1.00  0.00           H  
HETATM   30  H15 UNL     1       5.965   0.896  -0.678  1.00  0.00           H  
HETATM   31  H16 UNL     1      -0.933   1.798  -1.073  1.00  0.00           H  
HETATM   32  H17 UNL     1      -2.331   3.017  -1.036  1.00  0.00           H  
HETATM   33  H18 UNL     1      -4.584   0.968   0.850  1.00  0.00           H  
HETATM   34  H19 UNL     1      -4.917   1.174  -0.878  1.00  0.00           H  
HETATM   35  H20 UNL     1      -4.365   2.569   0.121  1.00  0.00           H  
CONECT    1    2    2   16   17
CONECT    2    3   18
CONECT    3    4   13   19
CONECT    4    5    5   20
CONECT    5    6    7
CONECT    6   21   22   23
CONECT    7    8   24   25
CONECT    8    9
CONECT    9   10   10   11
CONECT   11   12   26   27
CONECT   12   28   29   30
CONECT   13   14   14   15
CONECT   14   31   32
CONECT   15   33   34   35
END

HMDB0031869
     RDKit          3D
(S,E)-Lyratol propanoate
 35 34  0  0  0  0  0  0  0  0999 V2000
   -3.9240   -2.1192   -0.5433 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1349   -1.1541   -0.9809 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3633   -0.2557   -0.0849 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9353   -0.4004   -0.4401 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0227   -0.7457    0.4449 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3658   -1.0104    1.8468 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3964   -0.8652   -0.0133 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2475    0.0147    0.6770 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5991   -0.0121    0.3289 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9961   -0.8064   -0.5710 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5927    0.8765    0.9941 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9640    0.6212    0.4094 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8145    1.1281   -0.3577 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9756    2.0130   -0.8454 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2152    1.4908   -0.0729 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9968   -2.2435    0.5327 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4772   -2.7633   -1.1878 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0458   -1.0105   -2.0480 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5636   -0.4479    0.9862 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6530   -0.2111   -1.4688 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4773   -1.5478    2.3279 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2546   -1.6530    1.9810 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4756   -0.0585    2.4455 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4906   -0.6498   -1.0895 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7419   -1.9306    0.1135 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3322    1.9617    0.8208 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6534    0.6565    2.0782 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7384    1.1652    0.9698 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1509   -0.4654    0.4967 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9652    0.8960   -0.6784 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9325    1.7983   -1.0734 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3306    3.0174   -1.0358 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5836    0.9676    0.8498 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9166    1.1744   -0.8784 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3648    2.5694    0.1215 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
  3 13  1  0
 13 14  2  3
 13 15  1  0
  1 16  1  0
  1 17  1  0
  2 18  1  0
  3 19  1  0
  4 20  1  0
  6 21  1  0
  6 22  1  0
  6 23  1  0
  7 24  1  0
  7 25  1  0
 11 26  1  0
 11 27  1  0
 12 28  1  0
 12 29  1  0
 12 30  1  0
 14 31  1  0
 14 32  1  0
 15 33  1  0
 15 34  1  0
 15 35  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
(S,e)-Lyratol propanoic acid	Generator
(2E)-4-Ethenyl-2,5-dimethylhexa-2,5-dien-1-yl propanoic acid	HMDB

Chemical Formula

C₁₃H₂₀O₂

Average Molecular Weight

208.2967

Monoisotopic Molecular Weight

208.146329884

IUPAC Name

(2E)-4-ethenyl-2,5-dimethylhexa-2,5-dien-1-yl propanoate

Traditional Name

(2E)-4-ethenyl-2,5-dimethylhexa-2,5-dien-1-yl propanoate

CAS Registry Number

79507-85-0

SMILES

CCC(=O)OC\C(C)=C\C(C=C)C(C)=C

InChI Identifier

InChI=1S/C13H20O2/c1-6-12(10(3)4)8-11(5)9-15-13(14)7-2/h6,8,12H,1,3,7,9H2,2,4-5H3/b11-8+

InChI Key

UYACSVLHQPEITQ-DHZHZOJOSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as carboxylic acid esters. These are carboxylic acid derivatives in which the carbon atom from the carbonyl group is attached to an alkyl or an aryl moiety through an oxygen atom (forming an ester group).

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Carboxylic acid derivatives

Direct Parent

Carboxylic acid esters

Alternative Parents

Substituents

Carboxylic acid ester
Monocarboxylic acid or derivatives
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Source

Endogenous

Endogenous (HMDB: HMDB0031869)

Exogenous

Food

Food (HMDB: HMDB0031869)

Exogenous (HMDB: HMDB0031869)

Process

Naturally occurring process

Biological process

Cellular process

Cell signaling (HMDB: HMDB0031869)

Role

Biological role

Energy source (HMDB: HMDB0031869)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0031869)

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.073 g/L	ALOGPS
logP	3.76	ALOGPS
logP	3.24	ChemAxon
logS	-3.5	ALOGPS
pKa (Strongest Basic)	-7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	26.3 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	63.88 m³·mol⁻¹	ChemAxon
Polarizability	24.55 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	151.432	31661259
DarkChem	[M-H]-	150.578	31661259
DeepCCS	[M+H]+	151.922	30932474
DeepCCS	[M-H]-	149.564	30932474
DeepCCS	[M-2H]-	183.376	30932474
DeepCCS	[M+Na]+	158.291	30932474
AllCCS	[M+H]+	151.4	32859911
AllCCS	[M+H-H2O]+	147.8	32859911
AllCCS	[M+NH4]+	154.8	32859911
AllCCS	[M+Na]+	155.7	32859911
AllCCS	[M-H]-	151.8	32859911
AllCCS	[M+Na-2H]-	152.9	32859911
AllCCS	[M+HCOO]-	154.1	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
(S,E)-Lyratol propanoate	CCC(=O)OC\C(C)=C\C(C=C)C(C)=C	1692.5	Standard polar	33892256
(S,E)-Lyratol propanoate	CCC(=O)OC\C(C)=C\C(C=C)C(C)=C	1346.9	Standard non polar	33892256
(S,E)-Lyratol propanoate	CCC(=O)OC\C(C)=C\C(C=C)C(C)=C	1374.3	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - (S,E)-Lyratol propanoate GC-MS (Non-derivatized) - 70eV, Positive	splash10-052o-9500000000-1c696730f99a69e40181	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (S,E)-Lyratol propanoate GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (S,E)-Lyratol propanoate 10V, Positive-QTOF	splash10-0a4i-7950000000-a6cb32dc60bd1b308973	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (S,E)-Lyratol propanoate 20V, Positive-QTOF	splash10-0a4u-9700000000-31bd147de6889e99cd58	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (S,E)-Lyratol propanoate 40V, Positive-QTOF	splash10-05mo-9500000000-1ebf44bb4fde45722059	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (S,E)-Lyratol propanoate 10V, Negative-QTOF	splash10-0a4i-7390000000-82161e17df53949de18b	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (S,E)-Lyratol propanoate 20V, Negative-QTOF	splash10-0ab9-9410000000-85c34e2d00a0b8879fbf	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (S,E)-Lyratol propanoate 40V, Negative-QTOF	splash10-0a4i-9300000000-20167bce9bf01e2ca7c8	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (S,E)-Lyratol propanoate 10V, Negative-QTOF	splash10-053r-1930000000-9c413f6986036ae253d8	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (S,E)-Lyratol propanoate 20V, Negative-QTOF	splash10-00di-9700000000-5ed23950289891f0dc76	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (S,E)-Lyratol propanoate 40V, Negative-QTOF	splash10-00di-9100000000-965e4d1052cc82fc8f16	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (S,E)-Lyratol propanoate 10V, Positive-QTOF	splash10-0a4i-6900000000-cd31fb4dfbb0c61f4bdc	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (S,E)-Lyratol propanoate 20V, Positive-QTOF	splash10-0007-9100000000-5c781d5ca8e584bc4446	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (S,E)-Lyratol propanoate 40V, Positive-QTOF	splash10-0006-9000000000-71dead550707db8e7997	2021-09-22	Wishart Lab	View Spectrum

IR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted IR Spectrum	IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+)	2023-02-04	FELIX lab	View Spectrum
Predicted IR Spectrum	IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)	2023-02-04	FELIX lab	View Spectrum

Biological Properties

Cellular Locations

Extracellular
Membrane

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB008553

KNApSAcK ID

Not Available

Chemspider ID

35013389

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

91748889

PDB ID

Not Available

ChEBI ID

143057

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .

Showing metabocard for (S,E)-Lyratol propanoate (HMDB0031869)

MOL for HMDB0031869 ((S,E)-Lyratol propanoate)

3D MOL for HMDB0031869 ((S,E)-Lyratol propanoate)

3D SDF for HMDB0031869 ((S,E)-Lyratol propanoate)

3D-SDF for HMDB0031869 ((S,E)-Lyratol propanoate)

PDB for HMDB0031869 ((S,E)-Lyratol propanoate)

3D PDB for HMDB0031869 ((S,E)-Lyratol propanoate)

SMILES for HMDB0031869 ((S,E)-Lyratol propanoate)

INCHI for HMDB0031869 ((S,E)-Lyratol propanoate)

Structure for HMDB0031869 ((S,E)-Lyratol propanoate)

3D Structure for HMDB0031869 ((S,E)-Lyratol propanoate)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra

IR Spectra