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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2012-09-11 23:33:47 UTC

Update Date

2023-02-21 17:26:28 UTC

HMDB ID

HMDB0038279

Secondary Accession Numbers

HMDB38279

Metabolite Identification

Common Name

cis-3-Hexenyl tiglate

Description

cis-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

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

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

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

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

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

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

View in JSmol View Stereo Labels

Synonyms

Value	Source
cis-3-Hexenyl tiglic acid	Generator
(e,Z)-2-Methyl-2-butenoic acid 3-hexenyl ester	HMDB
(Z)-3-Hexenyl 2-methylcrotonate	HMDB
2-Methyl-(3Z)-3-hexen-1-yl ester(2E)-2-butenoic acid	HMDB
2-Methyl-(3Z)-3-hexenyl ester(2E)-2-butenoic acid	HMDB
2-Methyl-3-hexenyl ester(e,Z)-2-butenoic acid	HMDB
cis-3-Hexenyl-2-methyl-trans-2-butenoate	HMDB
cis-Hex-3-ene-1-yl trans-2-methyl-2-butenoate	HMDB
FEMA 3931	HMDB

Chemical Formula

C₁₁H₁₈O₂

Average Molecular Weight

182.2594

Monoisotopic Molecular Weight

182.13067982

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 Number

67883-79-8

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 Key

JNWQKXUWZWKUAY-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.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty acid esters

Direct Parent

Fatty 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 Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Ontology

Cellular substructure

Excreta

Biofluid or Excreta

Urine (HMDB: HMDB0038279)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0038279)

Source

Endogenous

Endogenous (HMDB: HMDB0038279)

Animal

Animal (HMDB: HMDB0038279)

Exogenous

Food

Food (HMDB: HMDB0038279)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid Peroxidation (HMDB: HMDB0038279)

Biochemical pathway

Metabolic pathway

Fatty Acid Metabolism (HMDB: HMDB0038279)

Lipid metabolism pathway (HMDB: HMDB0038279)

Cellular process

Cell signaling (HMDB: HMDB0038279)

Biochemical process

Lipid transport (HMDB: HMDB0038279)

Role

Biological role

Energy source (HMDB: HMDB0038279)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0038279)

Food and nutrition

Food additive

Flavoring agent

Flavoring Agent (HMDB: HMDB0038279)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	< 25 °C	Not Available
Boiling Point	140.00 °C. @ 30.00 mm Hg	The Good Scents Company Information System
Water Solubility	23.73 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	4.200 (est)	The Good Scents Company Information System

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.2 g/L	ALOGPS
logP	3.56	ALOGPS
logP	3.55	ChemAxon
logS	-3	ALOGPS
pKa (Strongest Basic)	-6.8	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	56.28 m³·mol⁻¹	ChemAxon
Polarizability	21.73 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]+	146.051	31661259
DarkChem	[M-H]-	141.012	31661259
DeepCCS	[M+H]+	149.035	30932474
DeepCCS	[M-H]-	146.498	30932474
DeepCCS	[M-2H]-	182.438	30932474
DeepCCS	[M+Na]+	157.976	30932474
AllCCS	[M+H]+	145.7	32859911
AllCCS	[M+H-H2O]+	142.0	32859911
AllCCS	[M+NH4]+	149.2	32859911
AllCCS	[M+Na]+	150.2	32859911
AllCCS	[M-H]-	146.5	32859911
AllCCS	[M+Na-2H]-	148.0	32859911
AllCCS	[M+HCOO]-	149.8	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
cis-3-Hexenyl tiglate	CC\C=C/CCOC(=O)C(\C)=C\C	1709.7	Standard polar	33892256
cis-3-Hexenyl tiglate	CC\C=C/CCOC(=O)C(\C)=C\C	1280.5	Standard non polar	33892256
cis-3-Hexenyl tiglate	CC\C=C/CCOC(=O)C(\C)=C\C	1320.4	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 - cis-3-Hexenyl tiglate GC-MS (Non-derivatized) - 70eV, Positive	splash10-001i-9000000000-fca4c39a00d243515a88	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - cis-3-Hexenyl tiglate 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 - cis-3-Hexenyl tiglate 10V, Positive-QTOF	splash10-001i-6900000000-f178ec133a9564bb7775	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - cis-3-Hexenyl tiglate 20V, Positive-QTOF	splash10-001i-9200000000-8e40b3d8aeb6777885f5	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - cis-3-Hexenyl tiglate 40V, Positive-QTOF	splash10-0f8c-9000000000-2a9ceb76cec2d21c8ec5	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - cis-3-Hexenyl tiglate 10V, Negative-QTOF	splash10-001i-4900000000-a8592de3d31fa8224717	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - cis-3-Hexenyl tiglate 20V, Negative-QTOF	splash10-000t-9200000000-28888571988311de1bde	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - cis-3-Hexenyl tiglate 40V, Negative-QTOF	splash10-0a5a-9000000000-24d79d8675a3aa12e2c8	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - cis-3-Hexenyl tiglate 10V, Negative-QTOF	splash10-001i-3900000000-a73a08cbff081332d339	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - cis-3-Hexenyl tiglate 20V, Negative-QTOF	splash10-0002-9000000000-ed13a12739ba80295aec	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - cis-3-Hexenyl tiglate 40V, Negative-QTOF	splash10-0a4i-9000000000-f30fef0bbcfc844c3e4c	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - cis-3-Hexenyl tiglate 10V, Positive-QTOF	splash10-001i-9100000000-5a4031d0f75c0b6ca685	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - cis-3-Hexenyl tiglate 20V, Positive-QTOF	splash10-053r-9000000000-29936bd9439e1ec0bcfc	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - cis-3-Hexenyl tiglate 40V, Positive-QTOF	splash10-0a4i-9000000000-d51cb76310172885f864	2021-09-24	Wishart Lab	View Spectrum

IR Spectra

Spectrum Type	Description	Deposition Date	Source	View
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

Blood
Urine

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Expected but not Quantified	Not Quantified	Not Specified	Not Specified	Cancer patients undergoing total body irradiation	31424920	details
Urine	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Cancer patients undergoing total body irradiation	31424920	details

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

FDB017577

KNApSAcK ID

C00055590

Chemspider ID

16737344

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

15461361

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1002611

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487 ]
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 ]
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 ]
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 ]
(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .
Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.

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

MOL for HMDB0038279 (cis-3-Hexenyl tiglate)

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

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

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

PDB for HMDB0038279 (cis-3-Hexenyl tiglate)

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

SMILES for HMDB0038279 (cis-3-Hexenyl tiglate)

INCHI for HMDB0038279 (cis-3-Hexenyl tiglate)

Structure for HMDB0038279 (cis-3-Hexenyl tiglate)

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

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra

IR Spectra