Hmdb loader

Showing metabocard for 2,4-Hexadienyl butyrate (HMDB0032312)

Jump To Section:
IdentificationTaxonomyOntologyPhysical propertiesSpectraBiological propertiesConcentrationsLinksReferencesXML
Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:49:07 UTC
Update Date2023-02-21 17:21:53 UTC
HMDB IDHMDB0032312
Secondary Accession Numbers
  • HMDB32312
Metabolite Identification
Common Name2,4-Hexadienyl butyrate
Description2,4-Hexadienyl butyrate 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 2,4-Hexadienyl butyrate.
Structure
Thumb
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0032312 (2,4-Hexadienyl butyrate)


  Mrv0541 05061306272D          

 12 11  0  0  0  0            999 V2000
    7.0638   -2.1730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3480    0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3493   -1.7605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3493   -0.9355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6349   -0.5230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6349    0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770    0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9204    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4914    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4914    1.5395    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2059    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  2  0  0  0  0
  6  5  1  0  0  0  0
  7  6  2  0  0  0  0
  8  4  1  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 HMDB0032312 (2,4-Hexadienyl butyrate)

HMDB0032312
     RDKit          3D
2,4-Hexadienyl butyrate
 28 27  0  0  0  0  0  0  0  0999 V2000
   -5.3937   -0.3076    1.0011 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1921    0.4443    0.4914 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1255   -0.1933    0.0708 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9371    0.4888   -0.4318 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8687   -0.1427   -0.8534 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3203    0.5969   -1.3576 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4562    0.2906   -0.5732 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9531   -0.9961   -0.4427 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3441   -1.9176   -1.0637 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1359   -1.2303    0.3897 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5995    0.0822    0.9749 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9559    1.0607   -0.1363 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2729    0.3312    0.7777 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4646   -1.2993    0.5069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2954   -0.3740    2.0924 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2120    1.5258    0.4732 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1703   -1.2874    0.1157 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9461    1.5686   -0.4544 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8938   -1.2280   -0.8167 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1326    1.6811   -1.2314 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5647    0.3336   -2.4077 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8736   -1.9045    1.2268 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9334   -1.6418   -0.2585 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4989   -0.1408    1.5870 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8152    0.4970    1.6442 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1818    1.8330   -0.1846 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9689    1.4587    0.0633 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0378    0.4710   -1.0762 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
  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
  3 17  1  0
  4 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 HMDB0032312 (2,4-Hexadienyl butyrate)


  Mrv0541 05061306272D          

 12 11  0  0  0  0            999 V2000
    7.0638   -2.1730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3480    0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3493   -1.7605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3493   -0.9355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6349   -0.5230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6349    0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770    0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9204    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4914    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4914    1.5395    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2059    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  2  0  0  0  0
  6  5  1  0  0  0  0
  7  6  2  0  0  0  0
  8  4  1  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>
HMDB0032312

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCC(=O)OC\C=C\C=C\C

> <INCHI_IDENTIFIER>
InChI=1S/C10H16O2/c1-3-5-6-7-9-12-10(11)8-4-2/h3,5-7H,4,8-9H2,1-2H3/b5-3+,7-6+

> <INCHI_KEY>
PTJGYWXDEDRLPB-TWTPFVCWSA-N

> <FORMULA>
C10H16O2

> <MOLECULAR_WEIGHT>
168.2328

> <EXACT_MASS>
168.115029756

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
20.257816035376933

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2E,4E)-hexa-2,4-dien-1-yl butanoate

> <ALOGPS_LOGP>
3.15

> <JCHEM_LOGP>
2.7127533449999994

> <ALOGPS_LOGS>
-2.87

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.043257142740123

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
51.79550000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.25e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2E,4E)-hexa-2,4-dien-1-yl butanoate

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0032312 (2,4-Hexadienyl butyrate)

HMDB0032312
     RDKit          3D
2,4-Hexadienyl butyrate
 28 27  0  0  0  0  0  0  0  0999 V2000
   -5.3937   -0.3076    1.0011 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1921    0.4443    0.4914 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1255   -0.1933    0.0708 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9371    0.4888   -0.4318 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8687   -0.1427   -0.8534 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3203    0.5969   -1.3576 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4562    0.2906   -0.5732 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9531   -0.9961   -0.4427 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3441   -1.9176   -1.0637 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1359   -1.2303    0.3897 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5995    0.0822    0.9749 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9559    1.0607   -0.1363 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2729    0.3312    0.7777 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4646   -1.2993    0.5069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2954   -0.3740    2.0924 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2120    1.5258    0.4732 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1703   -1.2874    0.1157 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9461    1.5686   -0.4544 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8938   -1.2280   -0.8167 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1326    1.6811   -1.2314 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5647    0.3336   -2.4077 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8736   -1.9045    1.2268 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9334   -1.6418   -0.2585 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4989   -0.1408    1.5870 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8152    0.4970    1.6442 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1818    1.8330   -0.1846 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9689    1.4587    0.0633 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0378    0.4710   -1.0762 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
  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
  3 17  1  0
  4 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 HMDB0032312 (2,4-Hexadienyl butyrate)

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      13.186  -4.056   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.516   0.564   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      11.852  -3.286   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       3.850   1.334   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      11.852  -1.746   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      10.518  -0.976   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      10.518   0.564   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       5.184   0.564   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       9.185   1.334   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       6.517   1.334   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       6.517   2.874   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0       7.851   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
Download

3D PDB for HMDB0032312 (2,4-Hexadienyl butyrate)

COMPND    HMDB0032312
HETATM    1  C1  UNL     1      -5.394  -0.308   1.001  1.00  0.00           C  
HETATM    2  C2  UNL     1      -4.192   0.444   0.491  1.00  0.00           C  
HETATM    3  C3  UNL     1      -3.125  -0.193   0.071  1.00  0.00           C  
HETATM    4  C4  UNL     1      -1.937   0.489  -0.432  1.00  0.00           C  
HETATM    5  C5  UNL     1      -0.869  -0.143  -0.853  1.00  0.00           C  
HETATM    6  C6  UNL     1       0.320   0.597  -1.358  1.00  0.00           C  
HETATM    7  O1  UNL     1       1.456   0.291  -0.573  1.00  0.00           O  
HETATM    8  C7  UNL     1       1.953  -0.996  -0.443  1.00  0.00           C  
HETATM    9  O2  UNL     1       1.344  -1.918  -1.064  1.00  0.00           O  
HETATM   10  C8  UNL     1       3.136  -1.230   0.390  1.00  0.00           C  
HETATM   11  C9  UNL     1       3.599   0.082   0.975  1.00  0.00           C  
HETATM   12  C10 UNL     1       3.956   1.061  -0.136  1.00  0.00           C  
HETATM   13  H1  UNL     1      -6.273   0.331   0.778  1.00  0.00           H  
HETATM   14  H2  UNL     1      -5.465  -1.299   0.507  1.00  0.00           H  
HETATM   15  H3  UNL     1      -5.295  -0.374   2.092  1.00  0.00           H  
HETATM   16  H4  UNL     1      -4.212   1.526   0.473  1.00  0.00           H  
HETATM   17  H5  UNL     1      -3.170  -1.287   0.116  1.00  0.00           H  
HETATM   18  H6  UNL     1      -1.946   1.569  -0.454  1.00  0.00           H  
HETATM   19  H7  UNL     1      -0.894  -1.228  -0.817  1.00  0.00           H  
HETATM   20  H8  UNL     1       0.133   1.681  -1.231  1.00  0.00           H  
HETATM   21  H9  UNL     1       0.565   0.334  -2.408  1.00  0.00           H  
HETATM   22  H10 UNL     1       2.874  -1.905   1.227  1.00  0.00           H  
HETATM   23  H11 UNL     1       3.933  -1.642  -0.258  1.00  0.00           H  
HETATM   24  H12 UNL     1       4.499  -0.141   1.587  1.00  0.00           H  
HETATM   25  H13 UNL     1       2.815   0.497   1.644  1.00  0.00           H  
HETATM   26  H14 UNL     1       3.182   1.833  -0.185  1.00  0.00           H  
HETATM   27  H15 UNL     1       4.969   1.459   0.063  1.00  0.00           H  
HETATM   28  H16 UNL     1       4.038   0.471  -1.076  1.00  0.00           H  
CONECT    1    2   13   14   15
CONECT    2    3    3   16
CONECT    3    4   17
CONECT    4    5    5   18
CONECT    5    6   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
Download

SMILES for HMDB0032312 (2,4-Hexadienyl butyrate)

CCCC(=O)OC\C=C\C=C\C
Download

INCHI for HMDB0032312 (2,4-Hexadienyl butyrate)

InChI=1S/C10H16O2/c1-3-5-6-7-9-12-10(11)8-4-2/h3,5-7H,4,8-9H2,1-2H3/b5-3+,7-6+
Download
View in JSmolView Stereo Labels
Synonyms
ValueSource
2,4-Hexadienyl butyric acidGenerator
2,4-Hexadienol butanoateHMDB
2,4-Hexadienol monobutyrateHMDB
Butanoic acid, 2,4-hexadien-1-yl esterHMDB
Butanoic acid, 2,4-hexadienyl esterHMDB
Butyric acid, 2,4-hexadienyl esterHMDB
Butyric acid, 2,4-hexadienyl ester (8ci)HMDB
Hexa-2,4-dienyl butyrateHMDB
Sorbyl butyrateHMDB
Chemical FormulaC10H16O2
Average Molecular Weight168.2328
Monoisotopic Molecular Weight168.115029756
IUPAC Name(2E,4E)-hexa-2,4-dien-1-yl butanoate
Traditional Name(2E,4E)-hexa-2,4-dien-1-yl butanoate
CAS Registry Number16930-93-1
SMILES
CCCC(=O)OC\C=C\C=C\C
InChI Identifier
InChI=1S/C10H16O2/c1-3-5-6-7-9-12-10(11)8-4-2/h3,5-7H,4,8-9H2,1-2H3/b5-3+,7-6+
InChI KeyPTJGYWXDEDRLPB-TWTPFVCWSA-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 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 Solubility0.22 g/LALOGPS
logP3.15ALOGPS
logP2.71ChemAxon
logS-2.9ALOGPS
pKa (Strongest Basic)-7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area26.3 ŲChemAxon
Rotatable Bond Count6ChemAxon
Refractivity51.8 m³·mol⁻¹ChemAxon
Polarizability20.26 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]+139.87631661259
DarkChem[M-H]-139.22431661259
DeepCCS[M+H]+136.94230932474
DeepCCS[M-H]-133.56830932474
DeepCCS[M-2H]-170.68130932474
DeepCCS[M+Na]+146.15730932474
AllCCS[M+H]+141.632859911
AllCCS[M+H-H2O]+137.832859911
AllCCS[M+NH4]+145.332859911
AllCCS[M+Na]+146.332859911
AllCCS[M-H]-142.432859911
AllCCS[M+Na-2H]-144.132859911
AllCCS[M+HCOO]-146.132859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
2,4-Hexadienyl butyrateCCCC(=O)OC\C=C\C=C\C1767.8Standard polar33892256
2,4-Hexadienyl butyrateCCCC(=O)OC\C=C\C=C\C1259.2Standard non polar33892256
2,4-Hexadienyl butyrateCCCC(=O)OC\C=C\C=C\C1288.3Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 2,4-Hexadienyl butyrate GC-MS (Non-derivatized) - 70eV, Positivesplash10-001l-9000000000-c255a85c5aed81e4d2062017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2,4-Hexadienyl butyrate 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 - 2,4-Hexadienyl butyrate 10V, Negative-QTOFsplash10-014i-9600000000-c5ec08bb27f5992f78672016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,4-Hexadienyl butyrate 20V, Negative-QTOFsplash10-014r-9100000000-e28e660a3bde7a3cc4692016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,4-Hexadienyl butyrate 40V, Negative-QTOFsplash10-00kf-9000000000-495e02331e100607b4782016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,4-Hexadienyl butyrate 10V, Negative-QTOFsplash10-00kb-9100000000-4475d53ec41fc07781522021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,4-Hexadienyl butyrate 20V, Negative-QTOFsplash10-000i-9000000000-8a7bd0ff6df7925250362021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,4-Hexadienyl butyrate 40V, Negative-QTOFsplash10-014i-9000000000-4f3c2a9daf8b23dee0352021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,4-Hexadienyl butyrate 10V, Positive-QTOFsplash10-0159-9700000000-ccaff10d82cc6f7bfb3f2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,4-Hexadienyl butyrate 20V, Positive-QTOFsplash10-001i-9000000000-11ac47ea15ecb728389d2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,4-Hexadienyl butyrate 40V, Positive-QTOFsplash10-0uec-9000000000-f2da41d6e1ba017ff8492016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,4-Hexadienyl butyrate 10V, Positive-QTOFsplash10-003r-9000000000-16d8086aa259c2aa06942021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,4-Hexadienyl butyrate 20V, Positive-QTOFsplash10-057i-9000000000-3c15cf83b08e25e867e32021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,4-Hexadienyl butyrate 40V, Positive-QTOFsplash10-053u-9000000000-2f356cf3c027257169cb2021-09-22Wishart 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 IDFDB009560
KNApSAcK IDNot Available
Chemspider ID5020873
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound6537958
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.