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Showing metabocard for cis-3-Hexenyl crotonate (HMDB0032319)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:49:09 UTC
Update Date2023-02-21 17:21:54 UTC
HMDB IDHMDB0032319
Secondary Accession Numbers
  • HMDB32319
Metabolite Identification
Common Namecis-3-Hexenyl crotonate
Descriptioncis-3-Hexenyl crotonate 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 small amount of articles have been published on cis-3-Hexenyl crotonate.
Structure
Data?1677000114
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0032319 (cis-3-Hexenyl crotonate)


  Mrv0541 05061306272D          

 12 11  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
   -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
    1.7309   -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
    1.0164   -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
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6  5  2  0  0  0  0
  7  6  1  0  0  0  0
  8  4  2  0  0  0  0
  9  7  1  0  0  0  0
 10  8  1  0  0  0  0
 11 10  2  0  0  0  0
 12  9  1  0  0  0  0
 12 10  1  0  0  0  0
M  END
Download

3D MOL for HMDB0032319 (cis-3-Hexenyl crotonate)

HMDB0032319
     RDKit          3D
cis-3-Hexenyl crotonate
 28 27  0  0  0  0  0  0  0  0999 V2000
   -5.5362   -0.6025   -0.4506 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1420   -0.1146   -0.3178 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1145   -0.6786   -0.8913 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7424   -0.1905   -0.7550 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8065   -0.7917   -1.3409 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4094    0.9130   -0.0058 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1453    1.4551    0.1885 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8398    0.4874    0.8557 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1075    1.2323    0.9779 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2014    0.8068    0.4045 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3817   -0.4012   -0.4129 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4271   -1.2576    0.2877 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5882   -1.7078   -0.5153 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0926   -0.2861    0.4560 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0661   -0.1535   -1.3191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9440    0.7692    0.2930 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2959   -1.5527   -1.4978 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2473    2.3278    0.8698 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3570    1.7980   -0.7395 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4223    0.3049    1.8724 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8563   -0.3973    0.2274 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1310    2.1700    1.5671 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1046    1.4223    0.5453 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5205   -1.0300   -0.5755 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7740   -0.0714   -1.4149 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4024   -0.7371    0.3647 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5777   -2.1693   -0.3050 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0272   -1.5451    1.2648 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
  4  5  2  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
  1 13  1  0
  1 14  1  0
  1 15  1  0
  2 16  1  0
  3 17  1  0
  7 18  1  0
  7 19  1  0
  8 20  1  0
  8 21  1  0
  9 22  1  0
 10 23  1  0
 11 24  1  0
 11 25  1  0
 12 26  1  0
 12 27  1  0
 12 28  1  0
M  END
Download

3D SDF for HMDB0032319 (cis-3-Hexenyl crotonate)


  Mrv0541 05061306272D          

 12 11  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
   -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
    1.7309   -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
    1.0164   -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
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6  5  2  0  0  0  0
  7  6  1  0  0  0  0
  8  4  2  0  0  0  0
  9  7  1  0  0  0  0
 10  8  1  0  0  0  0
 11 10  2  0  0  0  0
 12  9  1  0  0  0  0
 12 10  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0032319

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C10H16O2/c1-3-5-6-7-9-12-10(11)8-4-2/h4-6,8H,3,7,9H2,1-2H3/b6-5-,8-4+

> <INCHI_KEY>
KITGYVIOYOCIIE-QNMAEOQASA-N

> <FORMULA>
C10H16O2

> <MOLECULAR_WEIGHT>
168.2328

> <EXACT_MASS>
168.115029756

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
19.353988326340378

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
2.95

> <JCHEM_LOGP>
3.149924364666666

> <ALOGPS_LOGS>
-3.18

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-6.790943071454104

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
51.926200000000016

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.10e-01 g/l

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

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0032319 (cis-3-Hexenyl crotonate)

HMDB0032319
     RDKit          3D
cis-3-Hexenyl crotonate
 28 27  0  0  0  0  0  0  0  0999 V2000
   -5.5362   -0.6025   -0.4506 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1420   -0.1146   -0.3178 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1145   -0.6786   -0.8913 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7424   -0.1905   -0.7550 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8065   -0.7917   -1.3409 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4094    0.9130   -0.0058 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1453    1.4551    0.1885 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8398    0.4874    0.8557 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1075    1.2323    0.9779 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2014    0.8068    0.4045 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3817   -0.4012   -0.4129 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4271   -1.2576    0.2877 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5882   -1.7078   -0.5153 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0926   -0.2861    0.4560 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0661   -0.1535   -1.3191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9440    0.7692    0.2930 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2959   -1.5527   -1.4978 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2473    2.3278    0.8698 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3570    1.7980   -0.7395 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4223    0.3049    1.8724 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8563   -0.3973    0.2274 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1310    2.1700    1.5671 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1046    1.4223    0.5453 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5205   -1.0300   -0.5755 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7740   -0.0714   -1.4149 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4024   -0.7371    0.3647 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5777   -2.1693   -0.3050 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0272   -1.5451    1.2648 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
  4  5  2  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
  1 13  1  0
  1 14  1  0
  1 15  1  0
  2 16  1  0
  3 17  1  0
  7 18  1  0
  7 19  1  0
  8 20  1  0
  8 21  1  0
  9 22  1  0
 10 23  1  0
 11 24  1  0
 11 25  1  0
 12 26  1  0
 12 27  1  0
 12 28  1  0
M  END
Download

PDB for HMDB0032319 (cis-3-Hexenyl crotonate)

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      -4.771   0.976   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.565  -1.334   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -4.771  -0.564   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -3.437  -1.334   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -2.104  -0.564   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       3.231  -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       1.897  -1.334   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       1.897  -2.874   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0       0.564  -0.564   0.000  0.00  0.00           O+0
CONECT    1    3                                                            
CONECT    2    4                                                            
CONECT    3    1    5                                                       
CONECT    4    2    8                                                       
CONECT    5    3    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    9                                                       
CONECT    8    4   10                                                       
CONECT    9    7   12                                                       
CONECT   10    8   11   12                                                  
CONECT   11   10                                                            
CONECT   12    9   10                                                       
MASTER        0    0    0    0    0    0    0    0   12    0   22    0
END
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3D PDB for HMDB0032319 (cis-3-Hexenyl crotonate)

COMPND    HMDB0032319
HETATM    1  C1  UNL     1      -5.536  -0.602  -0.451  1.00  0.00           C  
HETATM    2  C2  UNL     1      -4.142  -0.115  -0.318  1.00  0.00           C  
HETATM    3  C3  UNL     1      -3.115  -0.679  -0.891  1.00  0.00           C  
HETATM    4  C4  UNL     1      -1.742  -0.191  -0.755  1.00  0.00           C  
HETATM    5  O1  UNL     1      -0.806  -0.792  -1.341  1.00  0.00           O  
HETATM    6  O2  UNL     1      -1.409   0.913  -0.006  1.00  0.00           O  
HETATM    7  C5  UNL     1      -0.145   1.455   0.188  1.00  0.00           C  
HETATM    8  C6  UNL     1       0.840   0.487   0.856  1.00  0.00           C  
HETATM    9  C7  UNL     1       2.108   1.232   0.978  1.00  0.00           C  
HETATM   10  C8  UNL     1       3.201   0.807   0.404  1.00  0.00           C  
HETATM   11  C9  UNL     1       3.382  -0.401  -0.413  1.00  0.00           C  
HETATM   12  C10 UNL     1       4.427  -1.258   0.288  1.00  0.00           C  
HETATM   13  H1  UNL     1      -5.588  -1.708  -0.515  1.00  0.00           H  
HETATM   14  H2  UNL     1      -6.093  -0.286   0.456  1.00  0.00           H  
HETATM   15  H3  UNL     1      -6.066  -0.153  -1.319  1.00  0.00           H  
HETATM   16  H4  UNL     1      -3.944   0.769   0.293  1.00  0.00           H  
HETATM   17  H5  UNL     1      -3.296  -1.553  -1.498  1.00  0.00           H  
HETATM   18  H6  UNL     1      -0.247   2.328   0.870  1.00  0.00           H  
HETATM   19  H7  UNL     1       0.357   1.798  -0.740  1.00  0.00           H  
HETATM   20  H8  UNL     1       0.422   0.305   1.872  1.00  0.00           H  
HETATM   21  H9  UNL     1       0.856  -0.397   0.227  1.00  0.00           H  
HETATM   22  H10 UNL     1       2.131   2.170   1.567  1.00  0.00           H  
HETATM   23  H11 UNL     1       4.105   1.422   0.545  1.00  0.00           H  
HETATM   24  H12 UNL     1       2.521  -1.030  -0.576  1.00  0.00           H  
HETATM   25  H13 UNL     1       3.774  -0.071  -1.415  1.00  0.00           H  
HETATM   26  H14 UNL     1       5.402  -0.737   0.365  1.00  0.00           H  
HETATM   27  H15 UNL     1       4.578  -2.169  -0.305  1.00  0.00           H  
HETATM   28  H16 UNL     1       4.027  -1.545   1.265  1.00  0.00           H  
CONECT    1    2   13   14   15
CONECT    2    3    3   16
CONECT    3    4   17
CONECT    4    5    5    6
CONECT    6    7
CONECT    7    8   18   19
CONECT    8    9   20   21
CONECT    9   10   10   22
CONECT   10   11   23
CONECT   11   12   24   25
CONECT   12   26   27   28
END
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SMILES for HMDB0032319 (cis-3-Hexenyl crotonate)

CC\C=C/CCOC(=O)\C=C\C
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INCHI for HMDB0032319 (cis-3-Hexenyl crotonate)

InChI=1S/C10H16O2/c1-3-5-6-7-9-12-10(11)8-4-2/h4-6,8H,3,7,9H2,1-2H3/b6-5-,8-4+
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View in JSmolView Stereo Labels
Synonyms
ValueSource
cis-3-Hexenyl crotonic acidGenerator
(3E)-3-Hexen-1-yl ester(2E)-2-butenoic acidHMDB
(3E)-3-Hexenyl ester(2E)-2-butenoic acidHMDB
(3Z)-3-Hexen-1-yl ester(2E)-2-butenoic acidHMDB
(3Z)-3-Hexenyl (2Z)-2-butenoateHMDB
(3Z)-3-Hexenyl ester(2E)-2-butenoic acidHMDB
(e)-3-Hexenyl crotonateHMDB
(Z)-3-Hexenyl (e)-2-butenoateHMDB
(Z)-3-Hexenyl crotonateHMDB
cis-3-Hexenyl trans-2-butenoateHMDB
Chemical FormulaC10H16O2
Average Molecular Weight168.2328
Monoisotopic Molecular Weight168.115029756
IUPAC Name(3Z)-hex-3-en-1-yl (2E)-but-2-enoate
Traditional Name(3Z)-hex-3-en-1-yl (2E)-but-2-enoate
CAS Registry Number65405-80-3
SMILES
CC\C=C/CCOC(=O)\C=C\C
InChI Identifier
InChI=1S/C10H16O2/c1-3-5-6-7-9-12-10(11)8-4-2/h4-6,8H,3,7,9H2,1-2H3/b6-5-,8-4+
InChI KeyKITGYVIOYOCIIE-QNMAEOQASA-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
Physiological effect
Organoleptic effect
Disposition
Biological locationRoute of exposureSource
Process
Naturally occurring process
Role
Biological roleIndustrial application
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.11 g/LALOGPS
logP2.95ALOGPS
logP3.15ChemAxon
logS-3.2ALOGPS
pKa (Strongest Basic)-6.8ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area26.3 ŲChemAxon
Rotatable Bond Count6ChemAxon
Refractivity51.93 m³·mol⁻¹ChemAxon
Polarizability19.35 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]+141.87731661259
DarkChem[M-H]-137.43231661259
DeepCCS[M+H]+142.94230932474
DeepCCS[M-H]-139.49630932474
DeepCCS[M-2H]-176.77630932474
DeepCCS[M+Na]+152.23830932474
AllCCS[M+H]+141.832859911
AllCCS[M+H-H2O]+137.932859911
AllCCS[M+NH4]+145.432859911
AllCCS[M+Na]+146.532859911
AllCCS[M-H]-142.632859911
AllCCS[M+Na-2H]-144.432859911
AllCCS[M+HCOO]-146.432859911

Predicted Retention Times

Underivatized

Chromatographic MethodRetention TimeReference
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. Predicted by Afia on May 17, 2022.7.32 minutes32390414
Predicted by Siyang on May 30, 202214.4278 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20223.39 minutes32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid2222.8 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid405.3 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid160.2 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid280.2 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid162.3 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid572.4 seconds40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid559.1 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)69.7 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid1288.2 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid484.2 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid1272.0 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid415.9 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid378.4 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate339.3 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA375.6 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water10.1 seconds40023050

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
cis-3-Hexenyl crotonateCC\C=C/CCOC(=O)\C=C\C1674.0Standard polar33892256
cis-3-Hexenyl crotonateCC\C=C/CCOC(=O)\C=C\C1218.3Standard non polar33892256
cis-3-Hexenyl crotonateCC\C=C/CCOC(=O)\C=C\C1283.7Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental GC-MSGC-MS Spectrum - cis-3-Hexenyl crotonate EI-B (Non-derivatized)splash10-014i-9000000000-c727e746c3c867f93a012017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - cis-3-Hexenyl crotonate EI-B (Non-derivatized)splash10-014i-9000000000-c727e746c3c867f93a012018-05-18HMDB team, MONA, MassBankView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - cis-3-Hexenyl crotonate GC-MS (Non-derivatized) - 70eV, Positivesplash10-014i-9000000000-6e03b536e82b58d3590d2017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - cis-3-Hexenyl crotonate 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 crotonate 10V, Positive-QTOFsplash10-014i-7900000000-2291fc990c0972aa308b2016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - cis-3-Hexenyl crotonate 20V, Positive-QTOFsplash10-00lr-9100000000-e5a8307ae04105f9b18c2016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - cis-3-Hexenyl crotonate 40V, Positive-QTOFsplash10-0frx-9000000000-dce9f235edeb18a638dc2016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - cis-3-Hexenyl crotonate 10V, Negative-QTOFsplash10-014i-9700000000-b485ae3c24cdd1dc83362016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - cis-3-Hexenyl crotonate 20V, Negative-QTOFsplash10-014r-9100000000-1d29fe73e0390deddeec2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - cis-3-Hexenyl crotonate 40V, Negative-QTOFsplash10-014u-9000000000-c0893a61f7bd827690d92016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - cis-3-Hexenyl crotonate 10V, Negative-QTOFsplash10-014i-9800000000-10769e75a966913e42602021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - cis-3-Hexenyl crotonate 20V, Negative-QTOFsplash10-000i-9000000000-9a6a10dfecb6fcca78e52021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - cis-3-Hexenyl crotonate 40V, Negative-QTOFsplash10-00kf-9000000000-fc9809098983e5c3f63c2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - cis-3-Hexenyl crotonate 10V, Positive-QTOFsplash10-067i-9000000000-a88a872ba617fa0211742021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - cis-3-Hexenyl crotonate 20V, Positive-QTOFsplash10-0api-9000000000-490ed30c6805f3a976852021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - cis-3-Hexenyl crotonate 40V, Positive-QTOFsplash10-0ar3-9000000000-42a1694300cdc675a7a32021-09-24Wishart LabView Spectrum

IR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+)2023-02-04FELIX labView Spectrum
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)2023-02-04FELIX labView Spectrum
Biological Properties
Cellular Locations
  • Extracellular
  • Membrane
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB009569
KNApSAcK IDC00055584
Chemspider ID17347416
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound16220110
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
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. (). EAFUS: Everything Added to Food in the United States.. .
  6. Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.