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Showing metabocard for 4-Oxo-2-nonenal (HMDB0060285)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2013-05-09 21:15:58 UTC
Update Date2023-02-21 17:29:49 UTC
HMDB IDHMDB0060285
Secondary Accession Numbers
  • HMDB60285
Metabolite Identification
Common Name4-Oxo-2-nonenal
Description4-Oxo-2-nonenal, also known as ONE or 4-oxonon-2-enal, 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, 4-oxo-2-nonenal is considered to be a fatty aldehyde lipid molecule. 4-Oxo-2-nonenal is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral.
Structure
Data?1677000589
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0060285 (4-Oxo-2-nonenal)


  Mrv0541 05091314152D          

 11 10  0  0  0  0            999 V2000
    1.7605    1.8414    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
    3.1895    1.8414    0.0000 C   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
    6.7618    1.4289    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
    6.0474    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4763    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
    7.4763    2.6664    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329    0.6039    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
  6  4  1  0  0  0  0
  7  5  2  0  0  0  0
  8  5  1  0  0  0  0
  9  6  1  0  0  0  0
  9  7  1  0  0  0  0
 10  8  2  0  0  0  0
 11  9  2  0  0  0  0
M  END
Download

3D MOL for HMDB0060285 (4-Oxo-2-nonenal)

HMDB0060285
     RDKit          3D
4-Oxo-2-nonenal
 25 24  0  0  0  0  0  0  0  0999 V2000
   -4.0814   -0.3084   -0.9829 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6002   -0.0506   -1.2652 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8794   -0.1578    0.0364 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3739    0.0727   -0.0886 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1661   -0.0657    1.3249 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6214    0.1208    1.4220 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1117    0.7384    2.4018 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5459   -0.3895    0.4106 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8622   -0.2124    0.5146 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7942   -0.7095   -0.4724 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0338   -0.5193   -0.3336 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1074   -1.2079   -0.3169 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6462   -0.5548   -1.8872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4825    0.5187   -0.3982 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5523    1.0175   -1.6274 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2791   -0.7675   -2.0383 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0879   -1.1720    0.4540 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3330    0.5605    0.7429 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0879   -0.6003   -0.8047 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2585    1.1547   -0.3601 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3169    0.7804    1.8975 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1906   -0.9928    1.8179 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2202   -0.9341   -0.4670 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2466    0.3275    1.3781 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4994   -1.2547   -1.3585 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  1  0
  6  7  2  0
  6  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
  1 12  1  0
  1 13  1  0
  1 14  1  0
  2 15  1  0
  2 16  1  0
  3 17  1  0
  3 18  1  0
  4 19  1  0
  4 20  1  0
  5 21  1  0
  5 22  1  0
  8 23  1  0
  9 24  1  0
 10 25  1  0
M  END
Download

3D SDF for HMDB0060285 (4-Oxo-2-nonenal)


  Mrv0541 05091314152D          

 11 10  0  0  0  0            999 V2000
    1.7605    1.8414    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
    3.1895    1.8414    0.0000 C   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
    6.7618    1.4289    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
    6.0474    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4763    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
    7.4763    2.6664    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329    0.6039    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
  6  4  1  0  0  0  0
  7  5  2  0  0  0  0
  8  5  1  0  0  0  0
  9  6  1  0  0  0  0
  9  7  1  0  0  0  0
 10  8  2  0  0  0  0
 11  9  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0060285

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C9H14O2/c1-2-3-4-6-9(11)7-5-8-10/h5,7-8H,2-4,6H2,1H3/b7-5+

> <INCHI_KEY>
SEPPVOUBHWNCAW-FNORWQNLSA-N

> <FORMULA>
C9H14O2

> <MOLECULAR_WEIGHT>
154.2063

> <EXACT_MASS>
154.099379692

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
17.801870511467918

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2E)-4-oxonon-2-enal

> <ALOGPS_LOGP>
2.57

> <JCHEM_LOGP>
2.164336781

> <ALOGPS_LOGS>
-2.27

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-6.0402298983700895

> <JCHEM_POLAR_SURFACE_AREA>
34.14

> <JCHEM_REFRACTIVITY>
45.662600000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.28e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-oxo-2-nonenal

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0060285 (4-Oxo-2-nonenal)

HMDB0060285
     RDKit          3D
4-Oxo-2-nonenal
 25 24  0  0  0  0  0  0  0  0999 V2000
   -4.0814   -0.3084   -0.9829 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6002   -0.0506   -1.2652 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8794   -0.1578    0.0364 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3739    0.0727   -0.0886 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1661   -0.0657    1.3249 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6214    0.1208    1.4220 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1117    0.7384    2.4018 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5459   -0.3895    0.4106 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8622   -0.2124    0.5146 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7942   -0.7095   -0.4724 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0338   -0.5193   -0.3336 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1074   -1.2079   -0.3169 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6462   -0.5548   -1.8872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4825    0.5187   -0.3982 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5523    1.0175   -1.6274 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2791   -0.7675   -2.0383 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0879   -1.1720    0.4540 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3330    0.5605    0.7429 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0879   -0.6003   -0.8047 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2585    1.1547   -0.3601 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3169    0.7804    1.8975 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1906   -0.9928    1.8179 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2202   -0.9341   -0.4670 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2466    0.3275    1.3781 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4994   -1.2547   -1.3585 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  1  0
  6  7  2  0
  6  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
  1 12  1  0
  1 13  1  0
  1 14  1  0
  2 15  1  0
  2 16  1  0
  3 17  1  0
  3 18  1  0
  4 19  1  0
  4 20  1  0
  5 21  1  0
  5 22  1  0
  8 23  1  0
  9 24  1  0
 10 25  1  0
M  END
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PDB for HMDB0060285 (4-Oxo-2-nonenal)

HEADER    PROTEIN                                 09-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   09-MAY-13         0                                  
HETATM    1  C   UNK     0       3.286   3.437   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       5.954   3.437   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       7.287   2.667   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      12.622   2.667   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       8.621   3.437   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      11.288   3.437   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      13.956   3.437   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       9.955   2.667   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      13.956   4.977   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0       9.955   1.127   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    6                                                       
CONECT    5    7    8                                                       
CONECT    6    4    9                                                       
CONECT    7    5    9                                                       
CONECT    8    5   10                                                       
CONECT    9    6    7   11                                                  
CONECT   10    8                                                            
CONECT   11    9                                                            
MASTER        0    0    0    0    0    0    0    0   11    0   20    0
END
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3D PDB for HMDB0060285 (4-Oxo-2-nonenal)

COMPND    HMDB0060285
HETATM    1  C1  UNL     1      -4.081  -0.308  -0.983  1.00  0.00           C  
HETATM    2  C2  UNL     1      -2.600  -0.051  -1.265  1.00  0.00           C  
HETATM    3  C3  UNL     1      -1.879  -0.158   0.036  1.00  0.00           C  
HETATM    4  C4  UNL     1      -0.374   0.073  -0.089  1.00  0.00           C  
HETATM    5  C5  UNL     1       0.166  -0.066   1.325  1.00  0.00           C  
HETATM    6  C6  UNL     1       1.621   0.121   1.422  1.00  0.00           C  
HETATM    7  O1  UNL     1       2.112   0.738   2.402  1.00  0.00           O  
HETATM    8  C7  UNL     1       2.546  -0.390   0.411  1.00  0.00           C  
HETATM    9  C8  UNL     1       3.862  -0.212   0.515  1.00  0.00           C  
HETATM   10  C9  UNL     1       4.794  -0.710  -0.472  1.00  0.00           C  
HETATM   11  O2  UNL     1       6.034  -0.519  -0.334  1.00  0.00           O  
HETATM   12  H1  UNL     1      -4.107  -1.208  -0.317  1.00  0.00           H  
HETATM   13  H2  UNL     1      -4.646  -0.555  -1.887  1.00  0.00           H  
HETATM   14  H3  UNL     1      -4.482   0.519  -0.398  1.00  0.00           H  
HETATM   15  H4  UNL     1      -2.552   1.017  -1.627  1.00  0.00           H  
HETATM   16  H5  UNL     1      -2.279  -0.767  -2.038  1.00  0.00           H  
HETATM   17  H6  UNL     1      -2.088  -1.172   0.454  1.00  0.00           H  
HETATM   18  H7  UNL     1      -2.333   0.560   0.743  1.00  0.00           H  
HETATM   19  H8  UNL     1       0.088  -0.600  -0.805  1.00  0.00           H  
HETATM   20  H9  UNL     1      -0.258   1.155  -0.360  1.00  0.00           H  
HETATM   21  H10 UNL     1      -0.317   0.780   1.898  1.00  0.00           H  
HETATM   22  H11 UNL     1      -0.191  -0.993   1.818  1.00  0.00           H  
HETATM   23  H12 UNL     1       2.220  -0.934  -0.467  1.00  0.00           H  
HETATM   24  H13 UNL     1       4.247   0.328   1.378  1.00  0.00           H  
HETATM   25  H14 UNL     1       4.499  -1.255  -1.358  1.00  0.00           H  
CONECT    1    2   12   13   14
CONECT    2    3   15   16
CONECT    3    4   17   18
CONECT    4    5   19   20
CONECT    5    6   21   22
CONECT    6    7    7    8
CONECT    8    9    9   23
CONECT    9   10   24
CONECT   10   11   11   25
END
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SMILES for HMDB0060285 (4-Oxo-2-nonenal)

CCCCCC(=O)\C=C\C=O
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INCHI for HMDB0060285 (4-Oxo-2-nonenal)

InChI=1S/C9H14O2/c1-2-3-4-6-9(11)7-5-8-10/h5,7-8H,2-4,6H2,1H3/b7-5+
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View in JSmolView Stereo Labels
Synonyms
ValueSource
ONEChEBI
4-Oxonon-2-enalHMDB
4-oxo-2-NonenalChEBI
Chemical FormulaC9H14O2
Average Molecular Weight154.2063
Monoisotopic Molecular Weight154.099379692
IUPAC Name(2E)-4-oxonon-2-enal
Traditional Name4-oxo-2-nonenal
CAS Registry NumberNot Available
SMILES
CCCCCC(=O)\C=C\C=O
InChI Identifier
InChI=1S/C9H14O2/c1-2-3-4-6-9(11)7-5-8-10/h5,7-8H,2-4,6H2,1H3/b7-5+
InChI KeySEPPVOUBHWNCAW-FNORWQNLSA-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,beta-unsaturated ketone
  • Enone
  • Enal
  • Alpha,beta-unsaturated aldehyde
  • Acryloyl-group
  • Ketone
  • Organic oxide
  • Hydrocarbon derivative
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
Ontology
Physiological effectNot Available
Disposition
Biological locationSource
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
Water Solubility0.83 g/LALOGPS
logP2.57ALOGPS
logP2.16ChemAxon
logS-2.3ALOGPS
pKa (Strongest Basic)-6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area34.14 ŲChemAxon
Rotatable Bond Count6ChemAxon
Refractivity45.66 m³·mol⁻¹ChemAxon
Polarizability17.8 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
DeepCCS[M+H]+140.08330932474
DeepCCS[M-H]-136.90330932474
DeepCCS[M-2H]-174.46330932474
DeepCCS[M+Na]+149.52730932474
AllCCS[M+H]+137.132859911
AllCCS[M+H-H2O]+133.032859911
AllCCS[M+NH4]+140.832859911
AllCCS[M+Na]+141.932859911
AllCCS[M-H]-138.132859911
AllCCS[M+Na-2H]-140.032859911
AllCCS[M+HCOO]-142.132859911

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, 2022.5.7 minutes32390414
Predicted by Siyang on May 30, 202214.1079 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20224.38 minutes32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid1920.8 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid450.7 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid170.5 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid292.6 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid224.5 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid572.2 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 Acid637.1 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)106.0 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid1218.5 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid385.4 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid1329.8 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid385.6 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid372.1 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate482.4 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA467.0 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water18.0 seconds40023050

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
4-Oxo-2-nonenalCCCCCC(=O)\C=C\C=O1909.1Standard polar33892256
4-Oxo-2-nonenalCCCCCC(=O)\C=C\C=O1265.8Standard non polar33892256
4-Oxo-2-nonenalCCCCCC(=O)\C=C\C=O1284.4Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
4-Oxo-2-nonenal,1TMS,isomer #1CCCCC=C(/C=C/C=O)O[Si](C)(C)C1540.4Semi standard non polar33892256
4-Oxo-2-nonenal,1TMS,isomer #1CCCCC=C(/C=C/C=O)O[Si](C)(C)C1475.6Standard non polar33892256
4-Oxo-2-nonenal,1TMS,isomer #1CCCCC=C(/C=C/C=O)O[Si](C)(C)C1622.6Standard polar33892256
4-Oxo-2-nonenal,1TBDMS,isomer #1CCCCC=C(/C=C/C=O)O[Si](C)(C)C(C)(C)C1788.9Semi standard non polar33892256
4-Oxo-2-nonenal,1TBDMS,isomer #1CCCCC=C(/C=C/C=O)O[Si](C)(C)C(C)(C)C1696.6Standard non polar33892256
4-Oxo-2-nonenal,1TBDMS,isomer #1CCCCC=C(/C=C/C=O)O[Si](C)(C)C(C)(C)C1774.4Standard polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 4-Oxo-2-nonenal GC-MS (Non-derivatized) - 70eV, Positivesplash10-001i-9100000000-efe591273d1495c166412017-09-20Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 4-Oxo-2-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 - 4-Oxo-2-nonenal 10V, Positive-QTOFsplash10-0a4i-0900000000-8ec31c41cff7a0abc1ec2017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Oxo-2-nonenal 20V, Positive-QTOFsplash10-0a4i-9300000000-14a57e9edd8caf6e55fd2017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Oxo-2-nonenal 40V, Positive-QTOFsplash10-0a4l-9000000000-04249f87579540c3dfa62017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Oxo-2-nonenal 10V, Negative-QTOFsplash10-0udi-1900000000-97fbe8cd492af4744c912017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Oxo-2-nonenal 20V, Negative-QTOFsplash10-0ufs-7900000000-4622bf1943efad74191b2017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Oxo-2-nonenal 40V, Negative-QTOFsplash10-00kg-9000000000-593e3b0de4db89a8085c2017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Oxo-2-nonenal 10V, Positive-QTOFsplash10-0a4i-9300000000-0f00b478e15f9b349e552021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Oxo-2-nonenal 20V, Positive-QTOFsplash10-01bc-9000000000-25aae135f639a67b483d2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Oxo-2-nonenal 40V, Positive-QTOFsplash10-014l-9000000000-3a083438fee7b2bc6ae42021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Oxo-2-nonenal 10V, Negative-QTOFsplash10-0udi-0900000000-f560fa00e40e3a40a4082021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Oxo-2-nonenal 20V, Negative-QTOFsplash10-0006-9200000000-15a328c4f2314dc06d8a2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Oxo-2-nonenal 40V, Negative-QTOFsplash10-05mn-9000000000-03973c4d1196913dbb382021-10-12Wishart 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 (predicted from logP)
Biospecimen Locations
  • Blood
  • Urine
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodExpected but not QuantifiedNot QuantifiedNot SpecifiedNot SpecifiedCancer patients undergoing total body irradiation details
UrineDetected but not QuantifiedNot QuantifiedNot SpecifiedNot SpecifiedCancer patients undergoing total body irradiation details
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia Link4-Oxo-2-nonenal
METLIN IDNot Available
PubChem Compound6445537
PDB IDNot Available
ChEBI ID58972
Food Biomarker OntologyNot Available
VMH IDCE2577
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Thiele I, Swainston N, Fleming RM, Hoppe A, Sahoo S, Aurich MK, Haraldsdottir H, Mo ML, Rolfsson O, Stobbe MD, Thorleifsson SG, Agren R, Bolling C, Bordel S, Chavali AK, Dobson P, Dunn WB, Endler L, Hala D, Hucka M, Hull D, Jameson D, Jamshidi N, Jonsson JJ, Juty N, Keating S, Nookaew I, Le Novere N, Malys N, Mazein A, Papin JA, Price ND, Selkov E Sr, Sigurdsson MI, Simeonidis E, Sonnenschein N, Smallbone K, Sorokin A, van Beek JH, Weichart D, Goryanin I, Nielsen J, Westerhoff HV, Kell DB, Mendes P, Palsson BO: A community-driven global reconstruction of human metabolism. Nat Biotechnol. 2013 May;31(5):419-25. doi: 10.1038/nbt.2488. Epub 2013 Mar 3. [PubMed:23455439 ]