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Showing metabocard for cis-3-Hexenyl tiglate (HMDB0038279)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2012-09-11 23:33:47 UTC
Update Date2022-09-22 18:34:26 UTC
HMDB IDHMDB0038279
Secondary Accession Numbers
  • HMDB38279
Metabolite Identification
Common Namecis-3-Hexenyl tiglate
Descriptioncis-3-Hexenyl tiglate belongs to the class of organic compounds known as fatty acid esters. These are carboxylic ester derivatives of a fatty acid. Based on a literature review a significant number of articles have been published on cis-3-Hexenyl tiglate.
Structure
Data?1563863171
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0038279 (cis-3-Hexenyl tiglate)


  Mrv0541 05061310202D          

 13 12  0  0  0  0            999 V2000
   -3.2704    0.9355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1599   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7309    0.5230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5559    0.5230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4454   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5559   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8414   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1270   -0.3020    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
    1.7309   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0164   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0164   -1.5395    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020   -0.3020    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  4  1  0  0  0  0
  7  6  2  0  0  0  0
  8  7  1  0  0  0  0
  9  8  1  0  0  0  0
 10  3  1  0  0  0  0
 10  5  2  0  0  0  0
 11 10  1  0  0  0  0
 12 11  2  0  0  0  0
 13  9  1  0  0  0  0
 13 11  1  0  0  0  0
M  END
Download

3D MOL for HMDB0038279 (cis-3-Hexenyl tiglate)

HMDB0038279
     RDKit          3D
cis-3-Hexenyl tiglate
 31 30  0  0  0  0  0  0  0  0999 V2000
    5.0628   -0.0365    0.2576 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6687    0.4637    0.3603 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7177   -0.0907   -0.3710 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1030   -1.2039   -1.2717 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3284    0.3906   -0.2841 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4801   -0.1824   -1.0066 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9651    1.4242    0.5509 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3793    1.8315    0.5891 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3174    0.7460    1.0640 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7191    1.1558    1.1050 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7049    0.5938    0.4185 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4778   -0.5407   -0.4880 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2632   -1.7753   -0.0839 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4995    0.4133   -0.6721 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1159   -1.1324    0.1408 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6832    0.2735    1.1174 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4759    1.2750    1.0386 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4605   -2.0380   -0.6342 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2104   -1.5621   -1.8102 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8556   -0.9062   -2.0256 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4482    2.7438    1.1939 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6622    2.0201   -0.4891 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1063   -0.2456    0.6371 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0092    0.5989    2.1555 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9765    1.9942    1.7548 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7147    0.9929    0.5357 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9412   -0.2577   -1.4887 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4348   -0.7394   -0.7623 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3157   -1.7824    1.0371 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3199   -1.7280   -0.4218 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8363   -2.6961   -0.4923 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
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
  1 14  1  0
  1 15  1  0
  1 16  1  0
  2 17  1  0
  4 18  1  0
  4 19  1  0
  4 20  1  0
  8 21  1  0
  8 22  1  0
  9 23  1  0
  9 24  1  0
 10 25  1  0
 11 26  1  0
 12 27  1  0
 12 28  1  0
 13 29  1  0
 13 30  1  0
 13 31  1  0
M  END
Download

3D SDF for HMDB0038279 (cis-3-Hexenyl tiglate)


  Mrv0541 05061310202D          

 13 12  0  0  0  0            999 V2000
   -3.2704    0.9355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1599   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7309    0.5230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5559    0.5230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4454   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5559   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8414   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1270   -0.3020    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
    1.7309   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0164   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0164   -1.5395    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020   -0.3020    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  4  1  0  0  0  0
  7  6  2  0  0  0  0
  8  7  1  0  0  0  0
  9  8  1  0  0  0  0
 10  3  1  0  0  0  0
 10  5  2  0  0  0  0
 11 10  1  0  0  0  0
 12 11  2  0  0  0  0
 13  9  1  0  0  0  0
 13 11  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0038279

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C11H18O2/c1-4-6-7-8-9-13-11(12)10(3)5-2/h5-7H,4,8-9H2,1-3H3/b7-6-,10-5+

> <INCHI_KEY>
JNWQKXUWZWKUAY-JQEGGOPCSA-N

> <FORMULA>
C11H18O2

> <MOLECULAR_WEIGHT>
182.2594

> <EXACT_MASS>
182.13067982

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
21.727059195452757

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(3Z)-hex-3-en-1-yl (2E)-2-methylbut-2-enoate

> <ALOGPS_LOGP>
3.56

> <JCHEM_LOGP>
3.5454748539999996

> <ALOGPS_LOGS>
-2.97

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-6.843054946991081

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
56.28330000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.97e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3Z)-hex-3-en-1-yl (2E)-2-methylbut-2-enoate

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0038279 (cis-3-Hexenyl tiglate)

HMDB0038279
     RDKit          3D
cis-3-Hexenyl tiglate
 31 30  0  0  0  0  0  0  0  0999 V2000
    5.0628   -0.0365    0.2576 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6687    0.4637    0.3603 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7177   -0.0907   -0.3710 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1030   -1.2039   -1.2717 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3284    0.3906   -0.2841 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4801   -0.1824   -1.0066 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9651    1.4242    0.5509 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3793    1.8315    0.5891 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3174    0.7460    1.0640 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7191    1.1558    1.1050 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7049    0.5938    0.4185 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4778   -0.5407   -0.4880 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2632   -1.7753   -0.0839 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4995    0.4133   -0.6721 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1159   -1.1324    0.1408 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6832    0.2735    1.1174 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4759    1.2750    1.0386 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4605   -2.0380   -0.6342 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2104   -1.5621   -1.8102 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8556   -0.9062   -2.0256 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4482    2.7438    1.1939 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6622    2.0201   -0.4891 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1063   -0.2456    0.6371 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0092    0.5989    2.1555 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9765    1.9942    1.7548 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7147    0.9929    0.5357 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9412   -0.2577   -1.4887 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4348   -0.7394   -0.7623 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3157   -1.7824    1.0371 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3199   -1.7280   -0.4218 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8363   -2.6961   -0.4923 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
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
  1 14  1  0
  1 15  1  0
  1 16  1  0
  2 17  1  0
  4 18  1  0
  4 19  1  0
  4 20  1  0
  8 21  1  0
  8 22  1  0
  9 23  1  0
  9 24  1  0
 10 25  1  0
 11 26  1  0
 12 27  1  0
 12 28  1  0
 13 29  1  0
 13 30  1  0
 13 31  1  0
M  END
Download

PDB for HMDB0038279 (cis-3-Hexenyl tiglate)

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      -6.105   1.746   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       5.898  -0.564   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       3.231   0.976   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -4.771   0.976   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.565  -1.334   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -4.771  -0.564   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -3.437  -1.334   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -2.104  -0.564   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.770  -1.334   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       3.231  -0.564   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.897  -1.334   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       1.897  -2.874   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0       0.564  -0.564   0.000  0.00  0.00           O+0
CONECT    1    4                                                            
CONECT    2    5                                                            
CONECT    3   10                                                            
CONECT    4    1    6                                                       
CONECT    5    2   10                                                       
CONECT    6    4    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   13                                                       
CONECT   10    3    5   11                                                  
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13    9   11                                                       
MASTER        0    0    0    0    0    0    0    0   13    0   24    0
END
Download

3D PDB for HMDB0038279 (cis-3-Hexenyl tiglate)

COMPND    HMDB0038279
HETATM    1  C1  UNL     1       5.063  -0.036   0.258  1.00  0.00           C  
HETATM    2  C2  UNL     1       3.669   0.464   0.360  1.00  0.00           C  
HETATM    3  C3  UNL     1       2.718  -0.091  -0.371  1.00  0.00           C  
HETATM    4  C4  UNL     1       3.103  -1.204  -1.272  1.00  0.00           C  
HETATM    5  C5  UNL     1       1.328   0.391  -0.284  1.00  0.00           C  
HETATM    6  O1  UNL     1       0.480  -0.182  -1.007  1.00  0.00           O  
HETATM    7  O2  UNL     1       0.965   1.424   0.551  1.00  0.00           O  
HETATM    8  C6  UNL     1      -0.379   1.832   0.589  1.00  0.00           C  
HETATM    9  C7  UNL     1      -1.317   0.746   1.064  1.00  0.00           C  
HETATM   10  C8  UNL     1      -2.719   1.156   1.105  1.00  0.00           C  
HETATM   11  C9  UNL     1      -3.705   0.594   0.418  1.00  0.00           C  
HETATM   12  C10 UNL     1      -3.478  -0.541  -0.488  1.00  0.00           C  
HETATM   13  C11 UNL     1      -4.263  -1.775  -0.084  1.00  0.00           C  
HETATM   14  H1  UNL     1       5.499   0.413  -0.672  1.00  0.00           H  
HETATM   15  H2  UNL     1       5.116  -1.132   0.141  1.00  0.00           H  
HETATM   16  H3  UNL     1       5.683   0.274   1.117  1.00  0.00           H  
HETATM   17  H4  UNL     1       3.476   1.275   1.039  1.00  0.00           H  
HETATM   18  H5  UNL     1       3.460  -2.038  -0.634  1.00  0.00           H  
HETATM   19  H6  UNL     1       2.210  -1.562  -1.810  1.00  0.00           H  
HETATM   20  H7  UNL     1       3.856  -0.906  -2.026  1.00  0.00           H  
HETATM   21  H8  UNL     1      -0.448   2.744   1.194  1.00  0.00           H  
HETATM   22  H9  UNL     1      -0.662   2.020  -0.489  1.00  0.00           H  
HETATM   23  H10 UNL     1      -1.106  -0.246   0.637  1.00  0.00           H  
HETATM   24  H11 UNL     1      -1.009   0.599   2.156  1.00  0.00           H  
HETATM   25  H12 UNL     1      -2.976   1.994   1.755  1.00  0.00           H  
HETATM   26  H13 UNL     1      -4.715   0.993   0.536  1.00  0.00           H  
HETATM   27  H14 UNL     1      -3.941  -0.258  -1.489  1.00  0.00           H  
HETATM   28  H15 UNL     1      -2.435  -0.739  -0.762  1.00  0.00           H  
HETATM   29  H16 UNL     1      -4.316  -1.782   1.037  1.00  0.00           H  
HETATM   30  H17 UNL     1      -5.320  -1.728  -0.422  1.00  0.00           H  
HETATM   31  H18 UNL     1      -3.836  -2.696  -0.492  1.00  0.00           H  
CONECT    1    2   14   15   16
CONECT    2    3    3   17
CONECT    3    4    5
CONECT    4   18   19   20
CONECT    5    6    6    7
CONECT    7    8
CONECT    8    9   21   22
CONECT    9   10   23   24
CONECT   10   11   11   25
CONECT   11   12   26
CONECT   12   13   27   28
CONECT   13   29   30   31
END
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SMILES for HMDB0038279 (cis-3-Hexenyl tiglate)

CC\C=C/CCOC(=O)C(\C)=C\C
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INCHI for HMDB0038279 (cis-3-Hexenyl tiglate)

InChI=1S/C11H18O2/c1-4-6-7-8-9-13-11(12)10(3)5-2/h5-7H,4,8-9H2,1-3H3/b7-6-,10-5+
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View in JSmolView Stereo Labels
Synonyms
ValueSource
cis-3-Hexenyl tiglic acidGenerator
(e,Z)-2-Methyl-2-butenoic acid 3-hexenyl esterHMDB
(Z)-3-Hexenyl 2-methylcrotonateHMDB
2-Methyl-(3Z)-3-hexen-1-yl ester(2E)-2-butenoic acidHMDB
2-Methyl-(3Z)-3-hexenyl ester(2E)-2-butenoic acidHMDB
2-Methyl-3-hexenyl ester(e,Z)-2-butenoic acidHMDB
cis-3-Hexenyl-2-methyl-trans-2-butenoateHMDB
cis-Hex-3-ene-1-yl trans-2-methyl-2-butenoateHMDB
FEMA 3931HMDB
Chemical FormulaC11H18O2
Average Molecular Weight182.2594
Monoisotopic Molecular Weight182.13067982
IUPAC Name(3Z)-hex-3-en-1-yl (2E)-2-methylbut-2-enoate
Traditional Name(3Z)-hex-3-en-1-yl (2E)-2-methylbut-2-enoate
CAS Registry Number67883-79-8
SMILES
CC\C=C/CCOC(=O)C(\C)=C\C
InChI Identifier
InChI=1S/C11H18O2/c1-4-6-7-8-9-13-11(12)10(3)5-2/h5-7H,4,8-9H2,1-3H3/b7-6-,10-5+
InChI KeyJNWQKXUWZWKUAY-JQEGGOPCSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as fatty acid esters. These are carboxylic ester derivatives of a fatty acid.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassFatty Acyls
Sub ClassFatty acid esters
Direct ParentFatty acid esters
Alternative Parents
Substituents
  • Fatty acid ester
  • Alpha,beta-unsaturated carboxylic ester
  • Enoate ester
  • Carboxylic acid ester
  • Monocarboxylic acid or derivatives
  • Carboxylic acid derivative
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Carbonyl group
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Ontology
Disposition

Biological location

Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting Point< 25 °CNot Available
Boiling Point140.00 °C. @ 30.00 mm HgThe Good Scents Company Information System
Water Solubility23.73 mg/L @ 25 °C (est)The Good Scents Company Information System
LogP4.200 (est)The Good Scents Company Information System
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.2 g/LALOGPS
logP3.56ALOGPS
logP3.55ChemAxon
logS-3ALOGPS
pKa (Strongest Basic)-6.8ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area26.3 ŲChemAxon
Rotatable Bond Count6ChemAxon
Refractivity56.28 m³·mol⁻¹ChemAxon
Polarizability21.73 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+146.05131661259
DarkChem[M-H]-141.01231661259
DeepCCS[M+H]+149.03530932474
DeepCCS[M-H]-146.49830932474
DeepCCS[M-2H]-182.43830932474
DeepCCS[M+Na]+157.97630932474

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
cis-3-Hexenyl tiglateCC\C=C/CCOC(=O)C(\C)=C\C1709.7Standard polar33892256
cis-3-Hexenyl tiglateCC\C=C/CCOC(=O)C(\C)=C\C1280.5Standard non polar33892256
cis-3-Hexenyl tiglateCC\C=C/CCOC(=O)C(\C)=C\C1320.4Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - cis-3-Hexenyl tiglate GC-MS (Non-derivatized) - 70eV, Positivesplash10-001i-9000000000-fca4c39a00d243515a882017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - cis-3-Hexenyl tiglate GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - cis-3-Hexenyl tiglate 10V, Positive-QTOFsplash10-001i-6900000000-f178ec133a9564bb77752016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - cis-3-Hexenyl tiglate 20V, Positive-QTOFsplash10-001i-9200000000-8e40b3d8aeb6777885f52016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - cis-3-Hexenyl tiglate 40V, Positive-QTOFsplash10-0f8c-9000000000-2a9ceb76cec2d21c8ec52016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - cis-3-Hexenyl tiglate 10V, Negative-QTOFsplash10-001i-4900000000-a8592de3d31fa82247172016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - cis-3-Hexenyl tiglate 20V, Negative-QTOFsplash10-000t-9200000000-28888571988311de1bde2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - cis-3-Hexenyl tiglate 40V, Negative-QTOFsplash10-0a5a-9000000000-24d79d8675a3aa12e2c82016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - cis-3-Hexenyl tiglate 10V, Negative-QTOFsplash10-001i-3900000000-a73a08cbff081332d3392021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - cis-3-Hexenyl tiglate 20V, Negative-QTOFsplash10-0002-9000000000-ed13a12739ba80295aec2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - cis-3-Hexenyl tiglate 40V, Negative-QTOFsplash10-0a4i-9000000000-f30fef0bbcfc844c3e4c2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - cis-3-Hexenyl tiglate 10V, Positive-QTOFsplash10-001i-9100000000-5a4031d0f75c0b6ca6852021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - cis-3-Hexenyl tiglate 20V, Positive-QTOFsplash10-053r-9000000000-29936bd9439e1ec0bcfc2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - cis-3-Hexenyl tiglate 40V, Positive-QTOFsplash10-0a4i-9000000000-d51cb76310172885f8642021-09-24Wishart LabView Spectrum
Biological Properties
Cellular Locations
  • Extracellular
  • Membrane
Biospecimen Locations
  • Blood
  • Urine
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodExpected but not QuantifiedNot QuantifiedNot SpecifiedNot SpecifiedCancer patients undergoing total body irradiation details
UrineDetected but not QuantifiedNot QuantifiedNot SpecifiedNot SpecifiedCancer patients undergoing total body irradiation details
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB017577
KNApSAcK IDC00055590
Chemspider ID16737344
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound15461361
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1002611
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487 ]
  2. Watson AD: Thematic review series: systems biology approaches to metabolic and cardiovascular disorders. Lipidomics: a global approach to lipid analysis in biological systems. J Lipid Res. 2006 Oct;47(10):2101-11. Epub 2006 Aug 10. [PubMed:16902246 ]
  3. Sethi JK, Vidal-Puig AJ: Thematic review series: adipocyte biology. Adipose tissue function and plasticity orchestrate nutritional adaptation. J Lipid Res. 2007 Jun;48(6):1253-62. Epub 2007 Mar 20. [PubMed:17374880 ]
  4. Lingwood D, Simons K: Lipid rafts as a membrane-organizing principle. Science. 2010 Jan 1;327(5961):46-50. doi: 10.1126/science.1174621. [PubMed:20044567 ]
  5. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .
  6. Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.