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Showing metabocard for 2-Propenyl 2,4-hexadienoate (HMDB0036227)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 21:17:00 UTC
Update Date2023-02-21 17:25:17 UTC
HMDB IDHMDB0036227
Secondary Accession Numbers
  • HMDB36227
Metabolite Identification
Common Name2-Propenyl 2,4-hexadienoate
Description2-Propenyl 2,4-hexadienoate 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-Propenyl 2,4-hexadienoate.
Structure
Data?1677000317
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0036227 (2-Propenyl 2,4-hexadienoate)


  Mrv0541 05061308572D          

 11 10  0  0  0  0            999 V2000
    4.5888   -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
    3.8743   -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
    3.1599   -0.3020    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
    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  2  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  9  2  0  0  0  0
 11  8  1  0  0  0  0
 11  9  1  0  0  0  0
M  END
Download

3D MOL for HMDB0036227 (2-Propenyl 2,4-hexadienoate)

HMDB0036227
     RDKit          3D
2-Propenyl 2,4-hexadienoate
 23 22  0  0  0  0  0  0  0  0999 V2000
    4.6130    0.8937    0.2064 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7566    0.1950   -0.5293 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0190   -0.9260    0.1062 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6315   -0.6777    0.0263 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0064   -0.5453   -1.1947 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6770   -0.6479   -2.2457 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4237   -0.2869   -1.3203 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2129   -0.1630   -0.2644 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6478    0.0964   -0.4026 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3839    0.2102    0.6907 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8535    0.4745    0.6353 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7556    0.6404    1.2322 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1607    1.7186   -0.2468 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6078    0.4544   -1.5917 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3388   -1.0549    1.1563 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2688   -1.8959   -0.4167 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9121   -0.1833   -2.2802 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7426   -0.2634    0.7023 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1263    0.1983   -1.3663 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8861    0.1051    1.6408 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4229   -0.4505    0.4213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1854    0.8231    1.6370 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0381    1.2852   -0.0776 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
  1 12  1  0
  1 13  1  0
  2 14  1  0
  3 15  1  0
  3 16  1  0
  7 17  1  0
  8 18  1  0
  9 19  1  0
 10 20  1  0
 11 21  1  0
 11 22  1  0
 11 23  1  0
M  END
Download

3D SDF for HMDB0036227 (2-Propenyl 2,4-hexadienoate)


  Mrv0541 05061308572D          

 11 10  0  0  0  0            999 V2000
    4.5888   -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
    3.8743   -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
    3.1599   -0.3020    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
    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  2  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  9  2  0  0  0  0
 11  8  1  0  0  0  0
 11  9  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0036227

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C9H12O2/c1-3-5-6-7-9(10)11-8-4-2/h3-7H,2,8H2,1H3/b5-3+,7-6+

> <INCHI_KEY>
CVNZYQJBZIJLCL-TWTPFVCWSA-N

> <FORMULA>
C9H12O2

> <MOLECULAR_WEIGHT>
152.1904

> <EXACT_MASS>
152.083729628

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
17.033417553265302

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
prop-2-en-1-yl (2E,4E)-hexa-2,4-dienoate

> <ALOGPS_LOGP>
2.55

> <JCHEM_LOGP>
2.557275173333333

> <ALOGPS_LOGS>
-2.70

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-6.815215776057653

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
47.215300000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.02e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
prop-2-en-1-yl (2E,4E)-hexa-2,4-dienoate

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0036227 (2-Propenyl 2,4-hexadienoate)

HMDB0036227
     RDKit          3D
2-Propenyl 2,4-hexadienoate
 23 22  0  0  0  0  0  0  0  0999 V2000
    4.6130    0.8937    0.2064 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7566    0.1950   -0.5293 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0190   -0.9260    0.1062 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6315   -0.6777    0.0263 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0064   -0.5453   -1.1947 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6770   -0.6479   -2.2457 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4237   -0.2869   -1.3203 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2129   -0.1630   -0.2644 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6478    0.0964   -0.4026 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3839    0.2102    0.6907 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8535    0.4745    0.6353 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7556    0.6404    1.2322 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1607    1.7186   -0.2468 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6078    0.4544   -1.5917 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3388   -1.0549    1.1563 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2688   -1.8959   -0.4167 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9121   -0.1833   -2.2802 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7426   -0.2634    0.7023 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1263    0.1983   -1.3663 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8861    0.1051    1.6408 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4229   -0.4505    0.4213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1854    0.8231    1.6370 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0381    1.2852   -0.0776 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
  1 12  1  0
  1 13  1  0
  2 14  1  0
  3 15  1  0
  3 16  1  0
  7 17  1  0
  8 18  1  0
  9 19  1  0
 10 20  1  0
 11 21  1  0
 11 22  1  0
 11 23  1  0
M  END
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PDB for HMDB0036227 (2-Propenyl 2,4-hexadienoate)

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       8.566  -0.564   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -3.437  -1.334   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       7.232  -1.334   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.104  -0.564   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       5.898  -0.564   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.565  -1.334   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       3.231  -0.564   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -0.770  -1.334   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.897  -1.334   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       1.897  -2.874   0.000  0.00  0.00           O+0
HETATM   11  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   11                                                       
CONECT    9    7   10   11                                                  
CONECT   10    9                                                            
CONECT   11    8    9                                                       
MASTER        0    0    0    0    0    0    0    0   11    0   20    0
END
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3D PDB for HMDB0036227 (2-Propenyl 2,4-hexadienoate)

COMPND    HMDB0036227
HETATM    1  C1  UNL     1       4.613   0.894   0.206  1.00  0.00           C  
HETATM    2  C2  UNL     1       3.757   0.195  -0.529  1.00  0.00           C  
HETATM    3  C3  UNL     1       3.019  -0.926   0.106  1.00  0.00           C  
HETATM    4  O1  UNL     1       1.632  -0.678   0.026  1.00  0.00           O  
HETATM    5  C4  UNL     1       1.006  -0.545  -1.195  1.00  0.00           C  
HETATM    6  O2  UNL     1       1.677  -0.648  -2.246  1.00  0.00           O  
HETATM    7  C5  UNL     1      -0.424  -0.287  -1.320  1.00  0.00           C  
HETATM    8  C6  UNL     1      -1.213  -0.163  -0.264  1.00  0.00           C  
HETATM    9  C7  UNL     1      -2.648   0.096  -0.403  1.00  0.00           C  
HETATM   10  C8  UNL     1      -3.384   0.210   0.691  1.00  0.00           C  
HETATM   11  C9  UNL     1      -4.853   0.474   0.635  1.00  0.00           C  
HETATM   12  H1  UNL     1       4.756   0.640   1.232  1.00  0.00           H  
HETATM   13  H2  UNL     1       5.161   1.719  -0.247  1.00  0.00           H  
HETATM   14  H3  UNL     1       3.608   0.454  -1.592  1.00  0.00           H  
HETATM   15  H4  UNL     1       3.339  -1.055   1.156  1.00  0.00           H  
HETATM   16  H5  UNL     1       3.269  -1.896  -0.417  1.00  0.00           H  
HETATM   17  H6  UNL     1      -0.912  -0.183  -2.280  1.00  0.00           H  
HETATM   18  H7  UNL     1      -0.743  -0.263   0.702  1.00  0.00           H  
HETATM   19  H8  UNL     1      -3.126   0.198  -1.366  1.00  0.00           H  
HETATM   20  H9  UNL     1      -2.886   0.105   1.641  1.00  0.00           H  
HETATM   21  H10 UNL     1      -5.423  -0.451   0.421  1.00  0.00           H  
HETATM   22  H11 UNL     1      -5.185   0.823   1.637  1.00  0.00           H  
HETATM   23  H12 UNL     1      -5.038   1.285  -0.078  1.00  0.00           H  
CONECT    1    2    2   12   13
CONECT    2    3   14
CONECT    3    4   15   16
CONECT    4    5
CONECT    5    6    6    7
CONECT    7    8    8   17
CONECT    8    9   18
CONECT    9   10   10   19
CONECT   10   11   20
CONECT   11   21   22   23
END
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SMILES for HMDB0036227 (2-Propenyl 2,4-hexadienoate)

C\C=C\C=C\C(=O)OCC=C
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INCHI for HMDB0036227 (2-Propenyl 2,4-hexadienoate)

InChI=1S/C9H12O2/c1-3-5-6-7-9(10)11-8-4-2/h3-7H,2,8H2,1H3/b5-3+,7-6+
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View in JSmolView Stereo Labels
Synonyms
ValueSource
2-Propenyl 2,4-hexadienoic acidGenerator
(e,e)-2-Propenyl 2,4-hexadienoateHMDB
2,4-Hexadienoic acid, 2-propenyl esterHMDB
2-Propen-1-yl ester(2E,4E)-2,4-hexadienoic acidHMDB
2-Propenyl ester(2E,4E)-2,4-hexadienoic acidHMDB
2-Propenyl ester(e,e)-2,4-hexadienoic acidHMDB
Allyl (2E,4E)-2,4-hexadienoateHMDB
Allyl 2,4-hexadienoateHMDB
Allyl hexa-2,4-dienoateHMDB
Allyl hexadienoateHMDB
Allyl sorbateHMDB
Sorbic acid, allyl esterHMDB
trans,trans-2-Propenyl 2,4-hexadienoateHMDB
Chemical FormulaC9H12O2
Average Molecular Weight152.1904
Monoisotopic Molecular Weight152.083729628
IUPAC Nameprop-2-en-1-yl (2E,4E)-hexa-2,4-dienoate
Traditional Nameprop-2-en-1-yl (2E,4E)-hexa-2,4-dienoate
CAS Registry Number7493-75-6
SMILES
C\C=C\C=C\C(=O)OCC=C
InChI Identifier
InChI=1S/C9H12O2/c1-3-5-6-7-9(10)11-8-4-2/h3-7H,2,8H2,1H3/b5-3+,7-6+
InChI KeyCVNZYQJBZIJLCL-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
  • 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 Solubility0.3 g/LALOGPS
logP2.55ALOGPS
logP2.56ChemAxon
logS-2.7ALOGPS
pKa (Strongest Basic)-6.8ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area26.3 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity47.22 m³·mol⁻¹ChemAxon
Polarizability17.03 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+136.50431661259
DarkChem[M-H]-134.4731661259
DeepCCS[M+H]+135.5230932474
DeepCCS[M-H]-132.97130932474
DeepCCS[M-2H]-168.99430932474
DeepCCS[M+Na]+144.25430932474
AllCCS[M+H]+135.432859911
AllCCS[M+H-H2O]+131.332859911
AllCCS[M+NH4]+139.232859911
AllCCS[M+Na]+140.332859911
AllCCS[M-H]-134.232859911
AllCCS[M+Na-2H]-136.032859911
AllCCS[M+HCOO]-138.132859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
2-Propenyl 2,4-hexadienoateC\C=C\C=C\C(=O)OCC=C1798.8Standard polar33892256
2-Propenyl 2,4-hexadienoateC\C=C\C=C\C(=O)OCC=C1147.7Standard non polar33892256
2-Propenyl 2,4-hexadienoateC\C=C\C=C\C(=O)OCC=C1210.1Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental GC-MSGC-MS Spectrum - 2-Propenyl 2,4-hexadienoate EI-B (Non-derivatized)splash10-014v-9100000000-e91fdbb9ce14515b74d72017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - 2-Propenyl 2,4-hexadienoate EI-B (Non-derivatized)splash10-014v-9100000000-e91fdbb9ce14515b74d72018-05-18HMDB team, MONA, MassBankView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2-Propenyl 2,4-hexadienoate GC-MS (Non-derivatized) - 70eV, Positivesplash10-00kb-9200000000-3a1420d3fcf0205946072017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2-Propenyl 2,4-hexadienoate GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2-Propenyl 2,4-hexadienoate 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-Propenyl 2,4-hexadienoate 10V, Positive-QTOFsplash10-0udi-6900000000-212f20faaa58923dfb802016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Propenyl 2,4-hexadienoate 20V, Positive-QTOFsplash10-0udi-9100000000-279fee351c0ab2c6e55a2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Propenyl 2,4-hexadienoate 40V, Positive-QTOFsplash10-0udi-9000000000-f8695b49ba901da831012016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Propenyl 2,4-hexadienoate 10V, Negative-QTOFsplash10-0udl-6900000000-b305cd28e2cad8f951312016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Propenyl 2,4-hexadienoate 20V, Negative-QTOFsplash10-03dl-9700000000-15d8c78892f3d5cb9ca72016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Propenyl 2,4-hexadienoate 40V, Negative-QTOFsplash10-0006-9100000000-96445b3d1a12234805382016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Propenyl 2,4-hexadienoate 10V, Negative-QTOFsplash10-03dl-9800000000-7816a6b78056bcfc07de2021-09-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Propenyl 2,4-hexadienoate 20V, Negative-QTOFsplash10-0006-9200000000-3db3e00bdc1ddef9a75c2021-09-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Propenyl 2,4-hexadienoate 40V, Negative-QTOFsplash10-02t9-9000000000-4a35d11992494d5c281c2021-09-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Propenyl 2,4-hexadienoate 10V, Positive-QTOFsplash10-07bb-9300000000-f6d066cc883f48e4d09e2021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Propenyl 2,4-hexadienoate 20V, Positive-QTOFsplash10-014l-9000000000-671a05757e8db60558d12021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Propenyl 2,4-hexadienoate 40V, Positive-QTOFsplash10-016r-9000000000-62f0c5fb0647b212a0862021-09-25Wishart 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 IDFDB015085
KNApSAcK IDNot Available
Chemspider ID4940525
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound6435833
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. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .
  6. Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.