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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:45:51 UTC

Update Date

2023-02-21 17:21:20 UTC

HMDB ID

HMDB0031840

Secondary Accession Numbers

HMDB31840

Metabolite Identification

Common Name

(S,Z)-Lyratol acetate

Description

(S,Z)-Lyratol acetate, also known as (S,Z)-lyratol acetic 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,Z)-Lyratol acetate.

Structure

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

HMDB0031840
     RDKit          3D
(S,Z)-Lyratol acetate
 32 31  0  0  0  0  0  0  0  0999 V2000
   -2.3498    0.6813    2.6353 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6257   -0.0663    1.5717 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6020   -0.3455    0.5249 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3357    0.2583    0.9540 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7412   -0.4929    1.1665 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5923   -1.9455    0.9494 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0315    0.1339    1.6051 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0720   -0.0882    0.7132 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1209    0.2907   -0.6039 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2777    0.0167   -1.5070 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1269    0.9052   -1.0694 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0842    0.1683   -0.7800 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2809   -0.5957   -1.8383 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3562    1.6247   -0.8856 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3716    1.1251    2.7974 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0997    0.8847    3.4000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6354   -0.4625    1.5058 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5629   -1.4486    0.4282 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2989    1.3368    1.0917 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1486   -2.4207    1.6145 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6064   -2.4171    1.0478 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2988   -2.1015   -0.1136 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3164   -0.3698    2.5754 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8340    1.1754    1.8553 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9937   -0.6878   -2.2960 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1717   -0.2995   -0.9502 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5317    0.9960   -1.9875 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0936   -1.6592   -1.7985 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6332   -0.1608   -2.7594 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6469    2.1632   -0.2312 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3951    1.8717   -0.5482 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1949    1.9296   -1.9432 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  1  0
  9 11  2  0
  3 12  1  0
 12 13  2  3
 12 14  1  0
  1 15  1  0
  1 16  1  0
  2 17  1  0
  3 18  1  0
  4 19  1  0
  6 20  1  0
  6 21  1  0
  6 22  1  0
  7 23  1  0
  7 24  1  0
 10 25  1  0
 10 26  1  0
 10 27  1  0
 13 28  1  0
 13 29  1  0
 14 30  1  0
 14 31  1  0
 14 32  1  0
M  END

HMDB0031840
     RDKit          3D
(S,Z)-Lyratol acetate
 32 31  0  0  0  0  0  0  0  0999 V2000
   -2.3498    0.6813    2.6353 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6257   -0.0663    1.5717 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6020   -0.3455    0.5249 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3357    0.2583    0.9540 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7412   -0.4929    1.1665 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5923   -1.9455    0.9494 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0315    0.1339    1.6051 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0720   -0.0882    0.7132 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1209    0.2907   -0.6039 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2777    0.0167   -1.5070 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1269    0.9052   -1.0694 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0842    0.1683   -0.7800 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2809   -0.5957   -1.8383 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3562    1.6247   -0.8856 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3716    1.1251    2.7974 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0997    0.8847    3.4000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6354   -0.4625    1.5058 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5629   -1.4486    0.4282 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2989    1.3368    1.0917 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1486   -2.4207    1.6145 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6064   -2.4171    1.0478 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2988   -2.1015   -0.1136 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3164   -0.3698    2.5754 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8340    1.1754    1.8553 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9937   -0.6878   -2.2960 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1717   -0.2995   -0.9502 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5317    0.9960   -1.9875 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0936   -1.6592   -1.7985 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6332   -0.1608   -2.7594 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6469    2.1632   -0.2312 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3951    1.8717   -0.5482 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1949    1.9296   -1.9432 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  1  0
  9 11  2  0
  3 12  1  0
 12 13  2  3
 12 14  1  0
  1 15  1  0
  1 16  1  0
  2 17  1  0
  3 18  1  0
  4 19  1  0
  6 20  1  0
  6 21  1  0
  6 22  1  0
  7 23  1  0
  7 24  1  0
 10 25  1  0
 10 26  1  0
 10 27  1  0
 13 28  1  0
 13 29  1  0
 14 30  1  0
 14 31  1  0
 14 32  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       5.541   0.770   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.540  -1.540   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.206   0.770   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.541   2.310   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.540   7.700   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.207   0.000   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.874   2.310   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.207   4.620   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.540   0.000   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.207   3.080   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.874   6.930   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.874   0.770   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       4.207   7.700   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0       2.874   5.390   0.000  0.00  0.00           O+0
CONECT    1    6                                                            
CONECT    2    9                                                            
CONECT    3    9                                                            
CONECT    4   10                                                            
CONECT    5   11                                                            
CONECT    6    1   12                                                       
CONECT    7   10   12                                                       
CONECT    8   10   14                                                       
CONECT    9    2    3   12                                                  
CONECT   10    4    7    8                                                  
CONECT   11    5   13   14                                                  
CONECT   12    6    7    9                                                  
CONECT   13   11                                                            
CONECT   14    8   11                                                       
MASTER        0    0    0    0    0    0    0    0   14    0   26    0
END

COMPND    HMDB0031840
HETATM    1  C1  UNL     1      -2.350   0.681   2.635  1.00  0.00           C  
HETATM    2  C2  UNL     1      -2.626  -0.066   1.572  1.00  0.00           C  
HETATM    3  C3  UNL     1      -1.602  -0.346   0.525  1.00  0.00           C  
HETATM    4  C4  UNL     1      -0.336   0.258   0.954  1.00  0.00           C  
HETATM    5  C5  UNL     1       0.741  -0.493   1.166  1.00  0.00           C  
HETATM    6  C6  UNL     1       0.592  -1.946   0.949  1.00  0.00           C  
HETATM    7  C7  UNL     1       2.031   0.134   1.605  1.00  0.00           C  
HETATM    8  O1  UNL     1       3.072  -0.088   0.713  1.00  0.00           O  
HETATM    9  C8  UNL     1       3.121   0.291  -0.604  1.00  0.00           C  
HETATM   10  C9  UNL     1       4.278   0.017  -1.507  1.00  0.00           C  
HETATM   11  O2  UNL     1       2.127   0.905  -1.069  1.00  0.00           O  
HETATM   12  C10 UNL     1      -2.084   0.168  -0.780  1.00  0.00           C  
HETATM   13  C11 UNL     1      -2.281  -0.596  -1.838  1.00  0.00           C  
HETATM   14  C12 UNL     1      -2.356   1.625  -0.886  1.00  0.00           C  
HETATM   15  H1  UNL     1      -1.372   1.125   2.797  1.00  0.00           H  
HETATM   16  H2  UNL     1      -3.100   0.885   3.400  1.00  0.00           H  
HETATM   17  H3  UNL     1      -3.635  -0.462   1.506  1.00  0.00           H  
HETATM   18  H4  UNL     1      -1.563  -1.449   0.428  1.00  0.00           H  
HETATM   19  H5  UNL     1      -0.299   1.337   1.092  1.00  0.00           H  
HETATM   20  H6  UNL     1      -0.149  -2.421   1.614  1.00  0.00           H  
HETATM   21  H7  UNL     1       1.606  -2.417   1.048  1.00  0.00           H  
HETATM   22  H8  UNL     1       0.299  -2.101  -0.114  1.00  0.00           H  
HETATM   23  H9  UNL     1       2.316  -0.370   2.575  1.00  0.00           H  
HETATM   24  H10 UNL     1       1.834   1.175   1.855  1.00  0.00           H  
HETATM   25  H11 UNL     1       3.994  -0.688  -2.296  1.00  0.00           H  
HETATM   26  H12 UNL     1       5.172  -0.300  -0.950  1.00  0.00           H  
HETATM   27  H13 UNL     1       4.532   0.996  -1.988  1.00  0.00           H  
HETATM   28  H14 UNL     1      -2.094  -1.659  -1.798  1.00  0.00           H  
HETATM   29  H15 UNL     1      -2.633  -0.161  -2.759  1.00  0.00           H  
HETATM   30  H16 UNL     1      -1.647   2.163  -0.231  1.00  0.00           H  
HETATM   31  H17 UNL     1      -3.395   1.872  -0.548  1.00  0.00           H  
HETATM   32  H18 UNL     1      -2.195   1.930  -1.943  1.00  0.00           H  
CONECT    1    2    2   15   16
CONECT    2    3   17
CONECT    3    4   12   18
CONECT    4    5    5   19
CONECT    5    6    7
CONECT    6   20   21   22
CONECT    7    8   23   24
CONECT    8    9
CONECT    9   10   11   11
CONECT   10   25   26   27
CONECT   12   13   13   14
CONECT   13   28   29
CONECT   14   30   31   32
END

HMDB0031840
     RDKit          3D
(S,Z)-Lyratol acetate
 32 31  0  0  0  0  0  0  0  0999 V2000
   -2.3498    0.6813    2.6353 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6257   -0.0663    1.5717 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6020   -0.3455    0.5249 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3357    0.2583    0.9540 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7412   -0.4929    1.1665 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5923   -1.9455    0.9494 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0315    0.1339    1.6051 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0720   -0.0882    0.7132 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1209    0.2907   -0.6039 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2777    0.0167   -1.5070 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1269    0.9052   -1.0694 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0842    0.1683   -0.7800 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2809   -0.5957   -1.8383 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3562    1.6247   -0.8856 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3716    1.1251    2.7974 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0997    0.8847    3.4000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6354   -0.4625    1.5058 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5629   -1.4486    0.4282 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2989    1.3368    1.0917 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1486   -2.4207    1.6145 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6064   -2.4171    1.0478 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2988   -2.1015   -0.1136 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3164   -0.3698    2.5754 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8340    1.1754    1.8553 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9937   -0.6878   -2.2960 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1717   -0.2995   -0.9502 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5317    0.9960   -1.9875 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0936   -1.6592   -1.7985 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6332   -0.1608   -2.7594 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6469    2.1632   -0.2312 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3951    1.8717   -0.5482 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1949    1.9296   -1.9432 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  1  0
  9 11  2  0
  3 12  1  0
 12 13  2  3
 12 14  1  0
  1 15  1  0
  1 16  1  0
  2 17  1  0
  3 18  1  0
  4 19  1  0
  6 20  1  0
  6 21  1  0
  6 22  1  0
  7 23  1  0
  7 24  1  0
 10 25  1  0
 10 26  1  0
 10 27  1  0
 13 28  1  0
 13 29  1  0
 14 30  1  0
 14 31  1  0
 14 32  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

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

Chemical Formula

C₁₂H₁₈O₂

Average Molecular Weight

194.2701

Monoisotopic Molecular Weight

194.13067982

IUPAC Name

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

Traditional Name

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

CAS Registry Number

79549-21-6

SMILES

CC(=O)OC\C(C)=C\C(C=C)C(C)=C

InChI Identifier

InChI=1S/C12H18O2/c1-6-12(9(2)3)7-10(4)8-14-11(5)13/h6-7,12H,1-2,8H2,3-5H3/b10-7+

InChI Key

MYZPBDIATBBLPX-JXMROGBWSA-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

Extracellular (HMDB: HMDB0031840)
Membrane (HMDB: HMDB0031840)

Source

Exogenous

Exogenous (HMDB: HMDB0031840)

Endogenous

Endogenous (HMDB: HMDB0031840)

Process

Not Available

Role

Not Available

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	0.12 g/L	ALOGPS
logP	3.33	ALOGPS
logP	2.54	ChemAxon
logS	-3.2	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	6	ChemAxon
Refractivity	59.25 m³·mol⁻¹	ChemAxon
Polarizability	22.57 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]+	147.969	31661259
DarkChem	[M-H]-	147.163	31661259
DeepCCS	[M+H]+	146.875	30932474
DeepCCS	[M-H]-	144.48	30932474
DeepCCS	[M-2H]-	178.804	30932474
DeepCCS	[M+Na]+	153.433	30932474
AllCCS	[M+H]+	146.1	32859911
AllCCS	[M+H-H2O]+	142.4	32859911
AllCCS	[M+NH4]+	149.6	32859911
AllCCS	[M+Na]+	150.6	32859911
AllCCS	[M-H]-	146.3	32859911
AllCCS	[M+Na-2H]-	147.5	32859911
AllCCS	[M+HCOO]-	148.9	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022.	7.14 minutes	32390414
Predicted by Siyang on May 30, 2022	16.5562 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	1.13 minutes	32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid	25.0 seconds	40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	2406.6 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	524.6 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	194.3 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	309.2 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	95.3 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	569.9 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	810.1 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	94.0 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	1421.3 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	520.4 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	1419.5 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	442.9 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	406.3 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	404.3 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	449.9 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	8.3 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
(S,Z)-Lyratol acetate	CC(=O)OC\C(C)=C\C(C=C)C(C)=C	1625.7	Standard polar	33892256
(S,Z)-Lyratol acetate	CC(=O)OC\C(C)=C\C(C=C)C(C)=C	1291.7	Standard non polar	33892256
(S,Z)-Lyratol acetate	CC(=O)OC\C(C)=C\C(C=C)C(C)=C	1292.1	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,Z)-Lyratol acetate GC-MS (Non-derivatized) - 70eV, Positive	splash10-000f-9500000000-d91addc72ffd6406011c	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (S,Z)-Lyratol acetate 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,Z)-Lyratol acetate 10V, Positive-QTOF	splash10-000b-2900000000-a86e10ba4010f05fb952	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (S,Z)-Lyratol acetate 20V, Positive-QTOF	splash10-000i-5900000000-5d81ad74f5448f6a9335	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (S,Z)-Lyratol acetate 40V, Positive-QTOF	splash10-0006-9600000000-a4c4ba971e6b14ad88bd	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (S,Z)-Lyratol acetate 10V, Negative-QTOF	splash10-0006-3900000000-bac3984db202ddc0fd38	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (S,Z)-Lyratol acetate 20V, Negative-QTOF	splash10-052f-9700000000-f6a4eaebd6bfe177ea5a	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (S,Z)-Lyratol acetate 40V, Negative-QTOF	splash10-052f-9300000000-47b990468eb9c9e4658f	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (S,Z)-Lyratol acetate 10V, Positive-QTOF	splash10-0a4m-7900000000-2703903871ef972ebd50	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (S,Z)-Lyratol acetate 20V, Positive-QTOF	splash10-0007-9100000000-581e901e1c9c558acce3	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (S,Z)-Lyratol acetate 40V, Positive-QTOF	splash10-0006-9100000000-e27d2edfee281ab530b2	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (S,Z)-Lyratol acetate 10V, Negative-QTOF	splash10-053r-2900000000-f739d11ebaccc96a5571	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (S,Z)-Lyratol acetate 20V, Negative-QTOF	splash10-05fu-9800000000-7f07ffe7d7101797adf9	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (S,Z)-Lyratol acetate 40V, Negative-QTOF	splash10-0a4m-9100000000-60a35fe6b35b13694690	2021-09-23	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

FDB008521

KNApSAcK ID

Not Available

Chemspider ID

4932559

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

6427141

PDB ID

Not Available

ChEBI ID

Not Available

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,Z)-Lyratol acetate (HMDB0031840)

MOL for HMDB0031840 ((S,Z)-Lyratol acetate)

3D MOL for HMDB0031840 ((S,Z)-Lyratol acetate)

3D SDF for HMDB0031840 ((S,Z)-Lyratol acetate)

3D-SDF for HMDB0031840 ((S,Z)-Lyratol acetate)

PDB for HMDB0031840 ((S,Z)-Lyratol acetate)

3D PDB for HMDB0031840 ((S,Z)-Lyratol acetate)

SMILES for HMDB0031840 ((S,Z)-Lyratol acetate)

INCHI for HMDB0031840 ((S,Z)-Lyratol acetate)

Structure for HMDB0031840 ((S,Z)-Lyratol acetate)

3D Structure for HMDB0031840 ((S,Z)-Lyratol acetate)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra

IR Spectra