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Showing metabocard for Hex-trans-3-enyl butyrate (HMDB0302421)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2021-09-23 17:39:23 UTC
Update Date2021-09-23 17:39:23 UTC
HMDB IDHMDB0302421
Secondary Accession NumbersNone
Metabolite Identification
Common NameHex-trans-3-enyl butyrate
Description3-hexenyl butanoate is a member of the class of compounds known as fatty acid esters. Fatty acid esters are carboxylic ester derivatives of a fatty acid. 3-hexenyl butanoate is practically insoluble (in water) and an extremely weak basic (essentially neutral) compound (based on its pKa). 3-hexenyl butanoate can be found in tea, which makes 3-hexenyl butanoate a potential biomarker for the consumption of this food product. 3-hexenyl butanoate may be a unique S.cerevisiae (yeast) metabolite.
Structure
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0302421 (Hex-trans-3-enyl butyrate)

61839
  Mrv0541 02241223102D          

 12 11  0  0  0  0            999 V2000
    4.5080    0.6188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -0.6188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6515    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0804    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3659    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7949    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1  7  1  0  0  0  0
  2  7  2  0  0  0  0
  3  4  1  0  0  0  0
  3  7  1  0  0  0  0
  4  9  1  0  0  0  0
  5  6  1  0  0  0  0
  5  8  1  0  0  0  0
  8 11  2  3  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
M  END
Download

3D MOL for HMDB0302421 (Hex-trans-3-enyl butyrate)

HMDB0302421
     RDKit          3D
Hex-trans-3-enyl butyrate
 30 29  0  0  0  0  0  0  0  0999 V2000
   -4.5105    0.9053   -0.3879 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3479    1.1902    0.5472 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6415   -0.0891    0.7856 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3656   -0.2479    0.4628 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6470   -1.5378    0.7012 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1734   -2.0264   -0.6381 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6887   -1.0707   -1.2093 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8811   -0.6545   -0.6433 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2053   -1.1739    0.4542 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7383    0.3697   -1.3178 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9482    0.5960   -0.4443 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4666    1.0900    0.8986 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3074    0.4365    0.2595 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1670    0.1464   -1.1093 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9107    1.8134   -0.8550 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7624    1.5343    1.5381 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6910    1.9660    0.1213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1528   -0.9316    1.2323 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8441    0.5869    0.0157 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3656   -2.3082    1.0718 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1272   -1.3843    1.4509 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2897   -3.0330   -0.5700 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0815   -2.0583   -1.2994 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1077    0.0006   -2.2968 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2043    1.3307   -1.4405 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6853    1.2767   -0.9098 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4247   -0.4203   -0.3162 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5381    0.2992    1.6767 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2006    1.8865    1.2057 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4623    1.5077    0.7785 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  3
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  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
  2 17  1  0
  3 18  1  0
  4 19  1  0
  5 20  1  0
  5 21  1  0
  6 22  1  0
  6 23  1  0
 10 24  1  0
 10 25  1  0
 11 26  1  0
 11 27  1  0
 12 28  1  0
 12 29  1  0
 12 30  1  0
M  END
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3D SDF for HMDB0302421 (Hex-trans-3-enyl butyrate)

61839
  Mrv0541 02241223102D          

 12 11  0  0  0  0            999 V2000
    4.5080    0.6188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -0.6188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6515    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0804    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3659    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7949    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1  7  1  0  0  0  0
  2  7  2  0  0  0  0
  3  4  1  0  0  0  0
  3  7  1  0  0  0  0
  4  9  1  0  0  0  0
  5  6  1  0  0  0  0
  5  8  1  0  0  0  0
  8 11  2  3  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0302421

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCC(=O)OCCC=CCC

> <INCHI_IDENTIFIER>
InChI=1S/C10H18O2/c1-3-5-6-7-9-12-10(11)8-4-2/h5-6H,3-4,7-9H2,1-2H3

> <INCHI_KEY>
ZCHOPXVYTWUHDS-UHFFFAOYSA-N

> <FORMULA>
C10H18O2

> <MOLECULAR_WEIGHT>
170.2487

> <EXACT_MASS>
170.13067982

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
20.361521137170932

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
hex-3-en-1-yl butanoate

> <ALOGPS_LOGP>
3.18

> <JCHEM_LOGP>
2.918767541666666

> <ALOGPS_LOGS>
-2.78

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.033293900568625

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
50.832899999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.81e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
hex-3-en-1-yl butanoate

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0302421 (Hex-trans-3-enyl butyrate)

HMDB0302421
     RDKit          3D
Hex-trans-3-enyl butyrate
 30 29  0  0  0  0  0  0  0  0999 V2000
   -4.5105    0.9053   -0.3879 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3479    1.1902    0.5472 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6415   -0.0891    0.7856 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3656   -0.2479    0.4628 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6470   -1.5378    0.7012 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1734   -2.0264   -0.6381 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6887   -1.0707   -1.2093 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8811   -0.6545   -0.6433 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2053   -1.1739    0.4542 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7383    0.3697   -1.3178 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9482    0.5960   -0.4443 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4666    1.0900    0.8986 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3074    0.4365    0.2595 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1670    0.1464   -1.1093 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9107    1.8134   -0.8550 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7624    1.5343    1.5381 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6910    1.9660    0.1213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1528   -0.9316    1.2323 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8441    0.5869    0.0157 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3656   -2.3082    1.0718 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1272   -1.3843    1.4509 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2897   -3.0330   -0.5700 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0815   -2.0583   -1.2994 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1077    0.0006   -2.2968 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2043    1.3307   -1.4405 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6853    1.2767   -0.9098 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4247   -0.4203   -0.3162 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5381    0.2992    1.6767 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2006    1.8865    1.2057 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4623    1.5077    0.7785 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  3
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  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
  2 17  1  0
  3 18  1  0
  4 19  1  0
  5 20  1  0
  5 21  1  0
  6 22  1  0
  6 23  1  0
 10 24  1  0
 10 25  1  0
 11 26  1  0
 11 27  1  0
 12 28  1  0
 12 29  1  0
 12 30  1  0
M  END
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PDB for HMDB0302421 (Hex-trans-3-enyl butyrate)

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: 61839                                             
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  O   UNK     0       8.415   1.155   0.000  0.00  0.00           O+0
HETATM    2  O   UNK     0       7.081  -1.155   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0       5.748   1.155   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.414   0.385   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      11.082   1.155   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       9.748   0.385   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       7.081   0.385   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      12.416   0.385   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       3.080   1.155   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      15.083   0.385   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      13.750   1.155   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      16.417   1.155   0.000  0.00  0.00           C+0
CONECT    1    6    7                                                       
CONECT    2    7                                                            
CONECT    3    4    7                                                       
CONECT    4    3    9                                                       
CONECT    5    6    8                                                       
CONECT    6    1    5                                                       
CONECT    7    1    2    3                                                  
CONECT    8    5   11                                                       
CONECT    9    4                                                            
CONECT   10   11   12                                                       
CONECT   11    8   10                                                       
CONECT   12   10                                                            
MASTER        0    0    0    0    0    0    0    0   12    0   22    0
END
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3D PDB for HMDB0302421 (Hex-trans-3-enyl butyrate)

COMPND    HMDB0302421
HETATM    1  C1  UNL     1      -4.511   0.905  -0.388  1.00  0.00           C  
HETATM    2  C2  UNL     1      -3.348   1.190   0.547  1.00  0.00           C  
HETATM    3  C3  UNL     1      -2.642  -0.089   0.786  1.00  0.00           C  
HETATM    4  C4  UNL     1      -1.366  -0.248   0.463  1.00  0.00           C  
HETATM    5  C5  UNL     1      -0.647  -1.538   0.701  1.00  0.00           C  
HETATM    6  C6  UNL     1      -0.173  -2.026  -0.638  1.00  0.00           C  
HETATM    7  O1  UNL     1       0.689  -1.071  -1.209  1.00  0.00           O  
HETATM    8  C7  UNL     1       1.881  -0.655  -0.643  1.00  0.00           C  
HETATM    9  O2  UNL     1       2.205  -1.174   0.454  1.00  0.00           O  
HETATM   10  C8  UNL     1       2.738   0.370  -1.318  1.00  0.00           C  
HETATM   11  C9  UNL     1       3.948   0.596  -0.444  1.00  0.00           C  
HETATM   12  C10 UNL     1       3.467   1.090   0.899  1.00  0.00           C  
HETATM   13  H1  UNL     1      -5.307   0.436   0.260  1.00  0.00           H  
HETATM   14  H2  UNL     1      -4.167   0.146  -1.109  1.00  0.00           H  
HETATM   15  H3  UNL     1      -4.911   1.813  -0.855  1.00  0.00           H  
HETATM   16  H4  UNL     1      -3.762   1.534   1.538  1.00  0.00           H  
HETATM   17  H5  UNL     1      -2.691   1.966   0.121  1.00  0.00           H  
HETATM   18  H6  UNL     1      -3.153  -0.932   1.232  1.00  0.00           H  
HETATM   19  H7  UNL     1      -0.844   0.587   0.016  1.00  0.00           H  
HETATM   20  H8  UNL     1      -1.366  -2.308   1.072  1.00  0.00           H  
HETATM   21  H9  UNL     1       0.127  -1.384   1.451  1.00  0.00           H  
HETATM   22  H10 UNL     1       0.290  -3.033  -0.570  1.00  0.00           H  
HETATM   23  H11 UNL     1      -1.081  -2.058  -1.299  1.00  0.00           H  
HETATM   24  H12 UNL     1       3.108   0.001  -2.297  1.00  0.00           H  
HETATM   25  H13 UNL     1       2.204   1.331  -1.440  1.00  0.00           H  
HETATM   26  H14 UNL     1       4.685   1.277  -0.910  1.00  0.00           H  
HETATM   27  H15 UNL     1       4.425  -0.420  -0.316  1.00  0.00           H  
HETATM   28  H16 UNL     1       3.538   0.299   1.677  1.00  0.00           H  
HETATM   29  H17 UNL     1       4.201   1.887   1.206  1.00  0.00           H  
HETATM   30  H18 UNL     1       2.462   1.508   0.779  1.00  0.00           H  
CONECT    1    2   13   14   15
CONECT    2    3   16   17
CONECT    3    4    4   18
CONECT    4    5   19
CONECT    5    6   20   21
CONECT    6    7   22   23
CONECT    7    8
CONECT    8    9    9   10
CONECT   10   11   24   25
CONECT   11   12   26   27
CONECT   12   28   29   30
END
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SMILES for HMDB0302421 (Hex-trans-3-enyl butyrate)

CCCC(=O)OCCC=CCC
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INCHI for HMDB0302421 (Hex-trans-3-enyl butyrate)

InChI=1S/C10H18O2/c1-3-5-6-7-9-12-10(11)8-4-2/h5-6H,3-4,7-9H2,1-2H3
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View in JSmolView Stereo Labels
Synonyms
ValueSource
3-Hexenyl butanoic acidGenerator
Hex-trans-3-enyl butyric acidGenerator
Chemical FormulaC10H18O2
Average Molecular Weight170.2487
Monoisotopic Molecular Weight170.13067982
IUPAC Namehex-3-en-1-yl butanoate
Traditional Namehex-3-en-1-yl butanoate
CAS Registry NumberNot Available
SMILES
CCCC(=O)OCCC=CCC
InChI Identifier
InChI=1S/C10H18O2/c1-3-5-6-7-9-12-10(11)8-4-2/h5-6H,3-4,7-9H2,1-2H3
InChI KeyZCHOPXVYTWUHDS-UHFFFAOYSA-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
  • 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 effectNot Available
Disposition
Source
ProcessNot Available
RoleNot Available
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
logP3.18ALOGPS
logP2.92ChemAxon
logS-2.8ALOGPS
pKa (Strongest Basic)-7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area26.3 ŲChemAxon
Rotatable Bond Count7ChemAxon
Refractivity50.83 m³·mol⁻¹ChemAxon
Polarizability20.36 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
AllCCS[M+H]+143.57532859911
AllCCS[M+H-H2O]+139.7732859911
AllCCS[M+Na]+148.13532859911
AllCCS[M+NH4]+147.11532859911
AllCCS[M-H]-144.39832859911
AllCCS[M+Na-2H]-146.22332859911
AllCCS[M+HCOO]-148.30432859911
DeepCCS[M+H]+138.52530932474
DeepCCS[M-H]-135.36130932474
DeepCCS[M-2H]-172.26830932474
DeepCCS[M+Na]+147.73630932474

Predicted Kovats Retention Indices

Not Available
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Hex-trans-3-enyl butyrate GC-MS (Non-derivatized) - 70eV, Positivesplash10-00yi-9000000000-5029832fb89783f632922016-09-22Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Hex-trans-3-enyl butyrate 10V, Positive-QTOFsplash10-00di-6900000000-cbb7019e3a3002668eb02016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Hex-trans-3-enyl butyrate 20V, Positive-QTOFsplash10-0089-9100000000-8704e54ca7f9548209ba2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Hex-trans-3-enyl butyrate 40V, Positive-QTOFsplash10-000x-9000000000-e9ca1f61ae6cc2b616052016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Hex-trans-3-enyl butyrate 10V, Negative-QTOFsplash10-014i-9700000000-05311f80cf66aff1287a2016-08-04Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Hex-trans-3-enyl butyrate 20V, Negative-QTOFsplash10-014r-9100000000-80466b7908d7a7bf4b3b2016-08-04Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Hex-trans-3-enyl butyrate 40V, Negative-QTOFsplash10-00kf-9000000000-c207c15621f07911056f2016-08-04Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Hex-trans-3-enyl butyrate 10V, Positive-QTOFsplash10-001i-9000000000-0a8f0a1df3e7b0b9b9cb2021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Hex-trans-3-enyl butyrate 20V, Positive-QTOFsplash10-053r-9000000000-943fc92b1094efebc6652021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Hex-trans-3-enyl butyrate 40V, Positive-QTOFsplash10-052f-9000000000-e52ee53e6e8f8fd3c76a2021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Hex-trans-3-enyl butyrate 10V, Negative-QTOFsplash10-00kb-9500000000-536da18d3d38162ef2a62021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Hex-trans-3-enyl butyrate 20V, Negative-QTOFsplash10-000j-9000000000-60fa4597785928c936992021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Hex-trans-3-enyl butyrate 40V, Negative-QTOFsplash10-014i-9000000000-e0b0792598127680e9c92021-10-21Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
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 IDFDB004510
KNApSAcK IDC00053005
Chemspider ID55712
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound61839
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 ReferencesNot Available