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Showing metabocard for (Z)-3,5-Hexadienyl butyrate (HMDB0301835)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2021-09-23 02:54:55 UTC
Update Date2021-09-23 02:54:55 UTC
HMDB IDHMDB0301835
Secondary Accession NumbersNone
Metabolite Identification
Common Name(Z)-3,5-Hexadienyl butyrate
Description(z)-3,5-hexadienyl butyrate is a member of the class of compounds known as fatty acid esters. Fatty acid esters are carboxylic ester derivatives of a fatty acid (z)-3,5-hexadienyl butyrate is practically insoluble (in water) and an extremely weak basic (essentially neutral) compound (based on its pKa). (z)-3,5-hexadienyl butyrate can be found in passion fruit, which makes (z)-3,5-hexadienyl butyrate a potential biomarker for the consumption of this food product.
Structure
Thumb
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0301835 ((Z)-3,5-Hexadienyl butyrate)


  Mrv0541 02241221412D          

 12 11  0  0  0  0            999 V2000
    3.9039   -0.6039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9039   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895   -1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7605   -1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0461   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0461   -0.6039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7605   -0.1914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7605    0.6336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184   -1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0474   -1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  2 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
M  END
Download

3D MOL for HMDB0301835 ((Z)-3,5-Hexadienyl butyrate)

HMDB0301835
     RDKit          3D
(Z)-3,5-Hexadienyl butyrate
 28 27  0  0  0  0  0  0  0  0999 V2000
   -5.4408   -0.5165   -0.5261 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2104   -0.0854   -0.3310 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9108    0.6600    0.8618 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7131    1.1074    1.1032 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6008    0.8865    0.1907 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5425    0.1062    1.0013 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5407   -0.1159    0.1364 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6983   -0.7834    0.4839 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8073   -1.2303    1.6499 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8283   -1.0030   -0.4516 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8725    0.0643   -0.1019 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0867   -0.0205   -0.9632 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6981   -1.0737   -1.4022 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1905   -0.3015    0.2087 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5178   -0.3429   -1.1167 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7425    0.8398    1.5703 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5063    1.6737    2.0168 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0844    1.8695   -0.0336 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7562    0.2897   -0.6901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3184    0.7197    1.8743 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0569   -0.8143    1.3217 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2302   -2.0226   -0.3119 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5317   -0.8510   -1.5136 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0701    0.0523    0.9789 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3600    1.0463   -0.3174 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9425   -0.8034   -1.7217 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9707   -0.3026   -0.3508 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3504    0.9514   -1.4397 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  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
  2 15  1  0
  3 16  1  0
  4 17  1  0
  5 18  1  0
  5 19  1  0
  6 20  1  0
  6 21  1  0
 10 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 HMDB0301835 ((Z)-3,5-Hexadienyl butyrate)


  Mrv0541 02241221412D          

 12 11  0  0  0  0            999 V2000
    3.9039   -0.6039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9039   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895   -1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7605   -1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0461   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0461   -0.6039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7605   -0.1914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7605    0.6336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184   -1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0474   -1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  2 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0301835

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCC(=O)OCC\C=C/C=C

> <INCHI_IDENTIFIER>
InChI=1S/C10H16O2/c1-3-5-6-7-9-12-10(11)8-4-2/h3,5-6H,1,4,7-9H2,2H3/b6-5-

> <INCHI_KEY>
USOPMHKCANPDTP-WAYWQWQTSA-N

> <FORMULA>
C10H16O2

> <MOLECULAR_WEIGHT>
168.2328

> <EXACT_MASS>
168.115029756

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
19.474342056913414

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(3Z)-hexa-3,5-dien-1-yl butanoate

> <ALOGPS_LOGP>
3.03

> <JCHEM_LOGP>
2.6147795553333335

> <ALOGPS_LOGS>
-2.90

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.03329424642484

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
50.876999999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.14e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(Z)-3,5-hexadienyl butyrate

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0301835 ((Z)-3,5-Hexadienyl butyrate)

HMDB0301835
     RDKit          3D
(Z)-3,5-Hexadienyl butyrate
 28 27  0  0  0  0  0  0  0  0999 V2000
   -5.4408   -0.5165   -0.5261 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2104   -0.0854   -0.3310 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9108    0.6600    0.8618 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7131    1.1074    1.1032 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6008    0.8865    0.1907 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5425    0.1062    1.0013 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5407   -0.1159    0.1364 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6983   -0.7834    0.4839 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8073   -1.2303    1.6499 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8283   -1.0030   -0.4516 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8725    0.0643   -0.1019 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0867   -0.0205   -0.9632 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6981   -1.0737   -1.4022 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1905   -0.3015    0.2087 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5178   -0.3429   -1.1167 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7425    0.8398    1.5703 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5063    1.6737    2.0168 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0844    1.8695   -0.0336 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7562    0.2897   -0.6901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3184    0.7197    1.8743 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0569   -0.8143    1.3217 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2302   -2.0226   -0.3119 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5317   -0.8510   -1.5136 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0701    0.0523    0.9789 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3600    1.0463   -0.3174 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9425   -0.8034   -1.7217 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9707   -0.3026   -0.3508 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3504    0.9514   -1.4397 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  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
  2 15  1  0
  3 16  1  0
  4 17  1  0
  5 18  1  0
  5 19  1  0
  6 20  1  0
  6 21  1  0
 10 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 HMDB0301835 ((Z)-3,5-Hexadienyl butyrate)

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  O   UNK     0       7.287  -1.127   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0       7.287  -2.667   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       5.954  -3.437   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0       4.620  -2.667   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       3.286  -3.437   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.953  -2.667   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.953  -1.127   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       3.286  -0.357   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       3.286   1.183   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       8.621  -3.437   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       9.955  -2.667   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      11.288  -3.437   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   10                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8                                                            
CONECT   10    2   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11                                                            
MASTER        0    0    0    0    0    0    0    0   12    0   22    0
END
Download

3D PDB for HMDB0301835 ((Z)-3,5-Hexadienyl butyrate)

COMPND    HMDB0301835
HETATM    1  C1  UNL     1      -5.441  -0.517  -0.526  1.00  0.00           C  
HETATM    2  C2  UNL     1      -4.210  -0.085  -0.331  1.00  0.00           C  
HETATM    3  C3  UNL     1      -3.911   0.660   0.862  1.00  0.00           C  
HETATM    4  C4  UNL     1      -2.713   1.107   1.103  1.00  0.00           C  
HETATM    5  C5  UNL     1      -1.601   0.887   0.191  1.00  0.00           C  
HETATM    6  C6  UNL     1      -0.542   0.106   1.001  1.00  0.00           C  
HETATM    7  O1  UNL     1       0.541  -0.116   0.136  1.00  0.00           O  
HETATM    8  C7  UNL     1       1.698  -0.783   0.484  1.00  0.00           C  
HETATM    9  O2  UNL     1       1.807  -1.230   1.650  1.00  0.00           O  
HETATM   10  C8  UNL     1       2.828  -1.003  -0.452  1.00  0.00           C  
HETATM   11  C9  UNL     1       3.873   0.064  -0.102  1.00  0.00           C  
HETATM   12  C10 UNL     1       5.087  -0.020  -0.963  1.00  0.00           C  
HETATM   13  H1  UNL     1      -5.698  -1.074  -1.402  1.00  0.00           H  
HETATM   14  H2  UNL     1      -6.191  -0.301   0.209  1.00  0.00           H  
HETATM   15  H3  UNL     1      -3.518  -0.343  -1.117  1.00  0.00           H  
HETATM   16  H4  UNL     1      -4.742   0.840   1.570  1.00  0.00           H  
HETATM   17  H5  UNL     1      -2.506   1.674   2.017  1.00  0.00           H  
HETATM   18  H6  UNL     1      -1.084   1.870  -0.034  1.00  0.00           H  
HETATM   19  H7  UNL     1      -1.756   0.290  -0.690  1.00  0.00           H  
HETATM   20  H8  UNL     1      -0.318   0.720   1.874  1.00  0.00           H  
HETATM   21  H9  UNL     1      -1.057  -0.814   1.322  1.00  0.00           H  
HETATM   22  H10 UNL     1       3.230  -2.023  -0.312  1.00  0.00           H  
HETATM   23  H11 UNL     1       2.532  -0.851  -1.514  1.00  0.00           H  
HETATM   24  H12 UNL     1       4.070   0.052   0.979  1.00  0.00           H  
HETATM   25  H13 UNL     1       3.360   1.046  -0.317  1.00  0.00           H  
HETATM   26  H14 UNL     1       4.942  -0.803  -1.722  1.00  0.00           H  
HETATM   27  H15 UNL     1       5.971  -0.303  -0.351  1.00  0.00           H  
HETATM   28  H16 UNL     1       5.350   0.951  -1.440  1.00  0.00           H  
CONECT    1    2    2   13   14
CONECT    2    3   15
CONECT    3    4    4   16
CONECT    4    5   17
CONECT    5    6   18   19
CONECT    6    7   20   21
CONECT    7    8
CONECT    8    9    9   10
CONECT   10   11   22   23
CONECT   11   12   24   25
CONECT   12   26   27   28
END
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SMILES for HMDB0301835 ((Z)-3,5-Hexadienyl butyrate)

CCCC(=O)OCC\C=C/C=C
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INCHI for HMDB0301835 ((Z)-3,5-Hexadienyl butyrate)

InChI=1S/C10H16O2/c1-3-5-6-7-9-12-10(11)8-4-2/h3,5-6H,1,4,7-9H2,2H3/b6-5-
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View in JSmolView Stereo Labels
Synonyms
ValueSource
(3Z)-Hexa-3,5-dien-1-yl butanoic acidGenerator
(Z)-3,5-Hexadienyl butyric acidGenerator
Chemical FormulaC10H16O2
Average Molecular Weight168.2328
Monoisotopic Molecular Weight168.115029756
IUPAC Name(3Z)-hexa-3,5-dien-1-yl butanoate
Traditional Name(Z)-3,5-hexadienyl butyrate
CAS Registry NumberNot Available
SMILES
CCCC(=O)OCC\C=C/C=C
InChI Identifier
InChI=1S/C10H16O2/c1-3-5-6-7-9-12-10(11)8-4-2/h3,5-6H,1,4,7-9H2,2H3/b6-5-
InChI KeyUSOPMHKCANPDTP-WAYWQWQTSA-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 Descriptors
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
logP3.03ALOGPS
logP2.61ChemAxon
logS-2.9ALOGPS
pKa (Strongest Basic)-7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area26.3 ŲChemAxon
Rotatable Bond Count7ChemAxon
Refractivity50.88 m³·mol⁻¹ChemAxon
Polarizability19.47 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]+142.26132859911
AllCCS[M+H-H2O]+138.432859911
AllCCS[M+Na]+146.88932859911
AllCCS[M+NH4]+145.85432859911
AllCCS[M-H]-142.35232859911
AllCCS[M+Na-2H]-144.08632859911
AllCCS[M+HCOO]-146.06532859911
DeepCCS[M+H]+138.69230932474
DeepCCS[M-H]-135.22430932474
DeepCCS[M-2H]-172.44530932474
DeepCCS[M+Na]+147.8230932474

Predicted Retention Times

Underivatized

Chromatographic MethodRetention TimeReference
Predicted by Siyang on May 30, 202216.5881 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20223.66 minutes32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid2236.4 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid526.7 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid202.3 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid369.3 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid358.0 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid673.9 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 Acid666.7 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)87.1 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid1448.4 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid487.6 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid1369.5 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid486.5 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid399.4 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate464.3 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA497.9 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water12.0 seconds40023050

Predicted Kovats Retention Indices

Not Available
Spectra

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (Z)-3,5-Hexadienyl butyrate 10V, Positive-QTOFsplash10-014i-7900000000-26b6ca9ecf2ac50084042016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (Z)-3,5-Hexadienyl butyrate 20V, Positive-QTOFsplash10-0089-9100000000-4a2cc37e87b379a0f3972016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (Z)-3,5-Hexadienyl butyrate 40V, Positive-QTOFsplash10-0f7o-9000000000-bd74d359c794e436132a2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (Z)-3,5-Hexadienyl butyrate 10V, Negative-QTOFsplash10-014i-9700000000-c9c51c185265654f354f2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (Z)-3,5-Hexadienyl butyrate 20V, Negative-QTOFsplash10-014r-9100000000-a88d4d7f6cd877b2cd812016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (Z)-3,5-Hexadienyl butyrate 40V, Negative-QTOFsplash10-00kf-9000000000-6c16de3fd3787eb1a7a72016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (Z)-3,5-Hexadienyl butyrate 10V, Positive-QTOFsplash10-003r-9000000000-3cca127c6a4d1a9c77fd2021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (Z)-3,5-Hexadienyl butyrate 20V, Positive-QTOFsplash10-00pi-9000000000-918d6be289152aa611432021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (Z)-3,5-Hexadienyl butyrate 40V, Positive-QTOFsplash10-0f7o-9000000000-cd0ba39288173c3357072021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (Z)-3,5-Hexadienyl butyrate 10V, Negative-QTOFsplash10-0002-9200000000-6365d50bbc534df991b02021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (Z)-3,5-Hexadienyl butyrate 20V, Negative-QTOFsplash10-000i-9000000000-665af95c61484630f1102021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (Z)-3,5-Hexadienyl butyrate 40V, Negative-QTOFsplash10-014i-9000000000-a1e6c8aff1e8a5723e882021-10-21Wishart 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 IDFDB001487
KNApSAcK IDC00001312
Chemspider ID4444605
KEGG Compound IDC08489
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem CompoundNot Available
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