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Showing metabocard for trans-4-Nonenal (HMDB0032535)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:50:20 UTC
Update Date2023-02-21 17:22:18 UTC
HMDB IDHMDB0032535
Secondary Accession Numbers
  • HMDB32535
Metabolite Identification
Common Nametrans-4-Nonenal
Descriptiontrans-4-Nonenal belongs to the class of organic compounds known as medium-chain aldehydes. These are an aldehyde with a chain length containing between 6 and 12 carbon atoms. Thus, trans-4-nonenal is considered to be a fatty aldehyde. trans-4-Nonenal is a fruity tasting compound. trans-4-Nonenal has been detected, but not quantified in, carrots (Daucus carota ssp. sativus). This could make trans-4-nonenal a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on trans-4-Nonenal.
Structure
Data?1677000138
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0032535 (trans-4-Nonenal)


  Mrv0541 05061306332D          

 10  9  0  0  0  0            999 V2000
    3.3000    1.4289    0.0000 C   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
    2.0625    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    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
    0.0000   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.8579    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  2  0  0  0  0
  7  6  1  0  0  0  0
  8  7  1  0  0  0  0
  9  8  1  0  0  0  0
 10  9  2  0  0  0  0
M  END
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3D MOL for HMDB0032535 (trans-4-Nonenal)

HMDB0032535
     RDKit          3D
trans-4-Nonenal
 26 25  0  0  0  0  0  0  0  0999 V2000
   -2.0246   -1.2949   -0.4733 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8518   -0.0967   -0.2170 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2494    1.2373   -0.3976 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0961    1.6267    0.4390 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1161    0.7873    0.3144 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2848    1.3045   -0.1054 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4512    0.3981   -0.2031 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1498   -1.0138    0.1934 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3964   -1.8051    0.0494 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4381   -1.3156   -0.3306 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6433   -2.1265   -0.9545 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6639   -1.7556    0.4688 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1730   -1.1681   -1.1525 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3541   -0.1973    0.7935 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7331   -0.1571   -0.9295 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1057    1.9790   -0.2904 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9644    1.3968   -1.4888 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3345    1.7223    1.5228 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8082    2.6828    0.1438 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1349   -0.2570    0.5612 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3172    2.3499   -0.3499 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7926    0.4083   -1.2509 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2914    0.7512    0.4441 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8468   -1.1045    1.2575 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3884   -1.4949   -0.4515 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3944   -2.8570    0.2873 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
  1 11  1  0
  1 12  1  0
  1 13  1  0
  2 14  1  0
  2 15  1  0
  3 16  1  0
  3 17  1  0
  4 18  1  0
  4 19  1  0
  5 20  1  0
  6 21  1  0
  7 22  1  0
  7 23  1  0
  8 24  1  0
  8 25  1  0
  9 26  1  0
M  END
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3D SDF for HMDB0032535 (trans-4-Nonenal)


  Mrv0541 05061306332D          

 10  9  0  0  0  0            999 V2000
    3.3000    1.4289    0.0000 C   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
    2.0625    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    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
    0.0000   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.8579    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  2  0  0  0  0
  7  6  1  0  0  0  0
  8  7  1  0  0  0  0
  9  8  1  0  0  0  0
 10  9  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0032535

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCC\C=C\CCC=O

> <INCHI_IDENTIFIER>
InChI=1S/C9H16O/c1-2-3-4-5-6-7-8-9-10/h5-6,9H,2-4,7-8H2,1H3/b6-5+

> <INCHI_KEY>
QPULDJYQYDGZEI-AATRIKPKSA-N

> <FORMULA>
C9H16O

> <MOLECULAR_WEIGHT>
140.2227

> <EXACT_MASS>
140.120115134

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
17.736472029319884

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(4E)-non-4-enal

> <ALOGPS_LOGP>
3.25

> <JCHEM_LOGP>
2.6240642136666663

> <ALOGPS_LOGS>
-3.10

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.720216918620842

> <JCHEM_PKA_STRONGEST_BASIC>
-6.95124539790127

> <JCHEM_POLAR_SURFACE_AREA>
17.07

> <JCHEM_REFRACTIVITY>
45.0678

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.11e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(4E)-non-4-enal

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0032535 (trans-4-Nonenal)

HMDB0032535
     RDKit          3D
trans-4-Nonenal
 26 25  0  0  0  0  0  0  0  0999 V2000
   -2.0246   -1.2949   -0.4733 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8518   -0.0967   -0.2170 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2494    1.2373   -0.3976 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0961    1.6267    0.4390 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1161    0.7873    0.3144 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2848    1.3045   -0.1054 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4512    0.3981   -0.2031 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1498   -1.0138    0.1934 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3964   -1.8051    0.0494 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4381   -1.3156   -0.3306 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6433   -2.1265   -0.9545 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6639   -1.7556    0.4688 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1730   -1.1681   -1.1525 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3541   -0.1973    0.7935 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7331   -0.1571   -0.9295 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1057    1.9790   -0.2904 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9644    1.3968   -1.4888 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3345    1.7223    1.5228 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8082    2.6828    0.1438 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1349   -0.2570    0.5612 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3172    2.3499   -0.3499 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7926    0.4083   -1.2509 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2914    0.7512    0.4441 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8468   -1.1045    1.2575 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3884   -1.4949   -0.4515 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3944   -2.8570    0.2873 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
  1 11  1  0
  1 12  1  0
  1 13  1  0
  2 14  1  0
  2 15  1  0
  3 16  1  0
  3 17  1  0
  4 18  1  0
  4 19  1  0
  5 20  1  0
  6 21  1  0
  7 22  1  0
  7 23  1  0
  8 24  1  0
  8 25  1  0
  9 26  1  0
M  END
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PDB for HMDB0032535 (trans-4-Nonenal)

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       6.160   2.667   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.620   2.667   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       3.850   1.334   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.310   1.334   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.540   0.000   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.770  -1.334   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.000  -2.667   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.770  -4.001   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       0.000  -5.335   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
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   10                                                       
CONECT   10    9                                                            
MASTER        0    0    0    0    0    0    0    0   10    0   18    0
END
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3D PDB for HMDB0032535 (trans-4-Nonenal)

COMPND    HMDB0032535
HETATM    1  C1  UNL     1      -2.025  -1.295  -0.473  1.00  0.00           C  
HETATM    2  C2  UNL     1      -2.852  -0.097  -0.217  1.00  0.00           C  
HETATM    3  C3  UNL     1      -2.249   1.237  -0.398  1.00  0.00           C  
HETATM    4  C4  UNL     1      -1.096   1.627   0.439  1.00  0.00           C  
HETATM    5  C5  UNL     1       0.116   0.787   0.314  1.00  0.00           C  
HETATM    6  C6  UNL     1       1.285   1.304  -0.105  1.00  0.00           C  
HETATM    7  C7  UNL     1       2.451   0.398  -0.203  1.00  0.00           C  
HETATM    8  C8  UNL     1       2.150  -1.014   0.193  1.00  0.00           C  
HETATM    9  C9  UNL     1       3.396  -1.805   0.049  1.00  0.00           C  
HETATM   10  O1  UNL     1       4.438  -1.316  -0.331  1.00  0.00           O  
HETATM   11  H1  UNL     1      -2.643  -2.126  -0.954  1.00  0.00           H  
HETATM   12  H2  UNL     1      -1.664  -1.756   0.469  1.00  0.00           H  
HETATM   13  H3  UNL     1      -1.173  -1.168  -1.152  1.00  0.00           H  
HETATM   14  H4  UNL     1      -3.354  -0.197   0.794  1.00  0.00           H  
HETATM   15  H5  UNL     1      -3.733  -0.157  -0.929  1.00  0.00           H  
HETATM   16  H6  UNL     1      -3.106   1.979  -0.290  1.00  0.00           H  
HETATM   17  H7  UNL     1      -1.964   1.397  -1.489  1.00  0.00           H  
HETATM   18  H8  UNL     1      -1.335   1.722   1.523  1.00  0.00           H  
HETATM   19  H9  UNL     1      -0.808   2.683   0.144  1.00  0.00           H  
HETATM   20  H10 UNL     1       0.135  -0.257   0.561  1.00  0.00           H  
HETATM   21  H11 UNL     1       1.317   2.350  -0.350  1.00  0.00           H  
HETATM   22  H12 UNL     1       2.793   0.408  -1.251  1.00  0.00           H  
HETATM   23  H13 UNL     1       3.291   0.751   0.444  1.00  0.00           H  
HETATM   24  H14 UNL     1       1.847  -1.105   1.257  1.00  0.00           H  
HETATM   25  H15 UNL     1       1.388  -1.495  -0.452  1.00  0.00           H  
HETATM   26  H16 UNL     1       3.394  -2.857   0.287  1.00  0.00           H  
CONECT    1    2   11   12   13
CONECT    2    3   14   15
CONECT    3    4   16   17
CONECT    4    5   18   19
CONECT    5    6    6   20
CONECT    6    7   21
CONECT    7    8   22   23
CONECT    8    9   24   25
CONECT    9   10   10   26
END
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SMILES for HMDB0032535 (trans-4-Nonenal)

CCCC\C=C\CCC=O
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INCHI for HMDB0032535 (trans-4-Nonenal)

InChI=1S/C9H16O/c1-2-3-4-5-6-7-8-9-10/h5-6,9H,2-4,7-8H2,1H3/b6-5+
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View in JSmolView Stereo Labels
Synonyms
ValueSource
(4E)-4-NonenalHMDB
(e)-4-NonenalHMDB
4-Nonenal (trans)HMDB
Chemical FormulaC9H16O
Average Molecular Weight140.2227
Monoisotopic Molecular Weight140.120115134
IUPAC Name(4E)-non-4-enal
Traditional Name(4E)-non-4-enal
CAS Registry Number2277-16-9
SMILES
CCCC\C=C\CCC=O
InChI Identifier
InChI=1S/C9H16O/c1-2-3-4-5-6-7-8-9-10/h5-6,9H,2-4,7-8H2,1H3/b6-5+
InChI KeyQPULDJYQYDGZEI-AATRIKPKSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as medium-chain aldehydes. These are an aldehyde with a chain length containing between 6 and 12 carbon atoms.
KingdomOrganic compounds
Super ClassOrganic oxygen compounds
ClassOrganooxygen compounds
Sub ClassCarbonyl compounds
Direct ParentMedium-chain aldehydes
Alternative Parents
Substituents
  • Medium-chain aldehyde
  • Alpha-hydrogen aldehyde
  • Organic oxide
  • Hydrocarbon derivative
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
Ontology
Physiological effect
Organoleptic effect
Disposition
Biological locationSource
ProcessNot Available
RoleNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling Point196.00 to 197.00 °C. @ 760.00 mm Hg (est)The Good Scents Company Information System
Water Solubility0 slightlyThe Good Scents Company Information System
LogP2.999 (est)The Good Scents Company Information System
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.11 g/LALOGPS
logP3.25ALOGPS
logP2.62ChemAxon
logS-3.1ALOGPS
pKa (Strongest Acidic)15.72ChemAxon
pKa (Strongest Basic)-7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area17.07 ŲChemAxon
Rotatable Bond Count6ChemAxon
Refractivity45.07 m³·mol⁻¹ChemAxon
Polarizability17.74 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]+135.49731661259
DarkChem[M-H]-132.62231661259
DeepCCS[M+H]+135.84830932474
DeepCCS[M-H]-133.51630932474
DeepCCS[M-2H]-169.84130932474
DeepCCS[M+Na]+144.65830932474
AllCCS[M+H]+135.232859911
AllCCS[M+H-H2O]+131.132859911
AllCCS[M+NH4]+139.132859911
AllCCS[M+Na]+140.232859911
AllCCS[M-H]-138.732859911
AllCCS[M+Na-2H]-141.032859911
AllCCS[M+HCOO]-143.632859911

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, 2022.6.61 minutes32390414
Predicted by Siyang on May 30, 202216.7317 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20225.13 minutes32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid2083.1 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid541.5 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid216.9 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid393.0 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid399.6 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid712.3 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 Acid648.7 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)127.4 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid1494.6 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid491.9 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid1376.3 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid544.0 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid400.3 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate562.2 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA566.3 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water15.8 seconds40023050

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
trans-4-NonenalCCCC\C=C\CCC=O1430.2Standard polar33892256
trans-4-NonenalCCCC\C=C\CCC=O1081.0Standard non polar33892256
trans-4-NonenalCCCC\C=C\CCC=O1099.9Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
trans-4-Nonenal,1TMS,isomer #1CCCC/C=C/CC=CO[Si](C)(C)C1296.3Semi standard non polar33892256
trans-4-Nonenal,1TMS,isomer #1CCCC/C=C/CC=CO[Si](C)(C)C1246.8Standard non polar33892256
trans-4-Nonenal,1TBDMS,isomer #1CCCC/C=C/CC=CO[Si](C)(C)C(C)(C)C1514.7Semi standard non polar33892256
trans-4-Nonenal,1TBDMS,isomer #1CCCC/C=C/CC=CO[Si](C)(C)C(C)(C)C1463.6Standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - trans-4-Nonenal GC-MS (Non-derivatized) - 70eV, Positivesplash10-016u-9100000000-a0148b0d1c10c76a7ca52017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - trans-4-Nonenal 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 - trans-4-Nonenal 10V, Positive-QTOFsplash10-0006-1900000000-5f3a43bc4b103e9a9b632016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - trans-4-Nonenal 20V, Positive-QTOFsplash10-0006-9500000000-02e3cfa8b22200aa80792016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - trans-4-Nonenal 40V, Positive-QTOFsplash10-052f-9000000000-6066b9758e590130d50b2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - trans-4-Nonenal 10V, Negative-QTOFsplash10-000i-0900000000-b61ac3b43b7f66403ce72016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - trans-4-Nonenal 20V, Negative-QTOFsplash10-000i-2900000000-611d5fa9edd35fa80a6c2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - trans-4-Nonenal 40V, Negative-QTOFsplash10-0006-9000000000-b81b2420f2979bd6755c2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - trans-4-Nonenal 10V, Negative-QTOFsplash10-000i-0900000000-c458f09e6091931ba80e2021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - trans-4-Nonenal 20V, Negative-QTOFsplash10-000i-0900000000-6e1b2b7eee96eb8abc5b2021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - trans-4-Nonenal 40V, Negative-QTOFsplash10-0006-9000000000-6fb19426a000b605851a2021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - trans-4-Nonenal 10V, Positive-QTOFsplash10-067i-9000000000-d02706a685df2c791d992021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - trans-4-Nonenal 20V, Positive-QTOFsplash10-0aou-9000000000-31100f91354f438158e02021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - trans-4-Nonenal 40V, Positive-QTOFsplash10-066u-9000000000-35967a6edf390124d2852021-09-25Wishart 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
  • 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 IDFDB010405
KNApSAcK IDNot Available
Chemspider ID4446458
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound5283337
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1593831
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. (). EAFUS: Everything Added to Food in the United States.. .