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Showing metabocard for 2-Nonenal, 4-oxo- (HMDB0245270)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-10 22:21:30 UTC
Update Date2021-09-26 22:53:38 UTC
HMDB IDHMDB0245270
Secondary Accession NumbersNone
Metabolite Identification
Common Name2-Nonenal, 4-oxo-
Description4-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. Based on a literature review a significant number of articles have been published on 4-oxonon-2-enal. This compound has been identified in human blood as reported by (PMID: 31557052 ). 2-nonenal, 4-oxo- is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 2-Nonenal, 4-oxo- is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.
Structure
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0245270 (2-Nonenal, 4-oxo-)


  Mrv1652309112100212D          

 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
    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
    5.3329    0.6039    0.0000 O   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
    6.7618    1.4289    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
    7.4763    2.6664    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  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
  8  6  1  4  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
M  END
Download

3D MOL for HMDB0245270 (2-Nonenal, 4-oxo-)

HMDB0245270
     RDKit          3D
2-Nonenal, 4-oxo-
 25 24  0  0  0  0  0  0  0  0999 V2000
    3.9406    0.8917   -0.3024 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5791    0.4246    0.2196 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1215   -0.7928   -0.5224 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7820   -1.3061   -0.0478 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2323   -0.2318   -0.2485 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5920   -0.6373    0.1826 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7499   -1.7757    0.6464 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6773    0.3133    0.0435 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9218   -0.0129    0.4210 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0164    0.9232    0.2893 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1612    0.5914    0.6486 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7737    1.6109   -1.1522 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4102    1.4504    0.5231 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5913    0.0588   -0.5729 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9209    1.2874    0.1284 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7264    0.1520    1.2821 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0352   -0.5018   -1.5991 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8622   -1.6026   -0.4307 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8197   -1.5542    1.0425 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5219   -2.2324   -0.5947 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2874    0.1178   -1.2882 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0353    0.6264    0.4345 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5409    1.3029   -0.3596 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1184   -0.9970    0.8342 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8225    1.8940   -0.1184 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  3
  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 HMDB0245270 (2-Nonenal, 4-oxo-)


  Mrv1652309112100212D          

 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
    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
    5.3329    0.6039    0.0000 O   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
    6.7618    1.4289    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
    7.4763    2.6664    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  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
  8  6  1  4  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0245270

> <DATABASE_NAME>
hmdb

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

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

> <INCHI_KEY>
SEPPVOUBHWNCAW-UHFFFAOYSA-N

> <FORMULA>
C9H14O2

> <MOLECULAR_WEIGHT>
154.209

> <EXACT_MASS>
154.099379691

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
25

> <JCHEM_AVERAGE_POLARIZABILITY>
17.547797804062228

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
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>
45.66259999999999

> <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 HMDB0245270 (2-Nonenal, 4-oxo-)

HMDB0245270
     RDKit          3D
2-Nonenal, 4-oxo-
 25 24  0  0  0  0  0  0  0  0999 V2000
    3.9406    0.8917   -0.3024 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5791    0.4246    0.2196 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1215   -0.7928   -0.5224 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7820   -1.3061   -0.0478 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2323   -0.2318   -0.2485 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5920   -0.6373    0.1826 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7499   -1.7757    0.6464 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6773    0.3133    0.0435 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9218   -0.0129    0.4210 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0164    0.9232    0.2893 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1612    0.5914    0.6486 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7737    1.6109   -1.1522 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4102    1.4504    0.5231 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5913    0.0588   -0.5729 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9209    1.2874    0.1284 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7264    0.1520    1.2821 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0352   -0.5018   -1.5991 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8622   -1.6026   -0.4307 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8197   -1.5542    1.0425 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5219   -2.2324   -0.5947 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2874    0.1178   -1.2882 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0353    0.6264    0.4345 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5409    1.3029   -0.3596 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1184   -0.9970    0.8342 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8225    1.8940   -0.1184 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  3
  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 HMDB0245270 (2-Nonenal, 4-oxo-)

HEADER    PROTEIN                                 11-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-21         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       8.621   3.437   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       9.955   2.667   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       9.955   1.127   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      11.288   3.437   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      12.622   2.667   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      13.956   3.437   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      13.956   4.977   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    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10                                                            
MASTER        0    0    0    0    0    0    0    0   11    0   20    0
END
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3D PDB for HMDB0245270 (2-Nonenal, 4-oxo-)

COMPND    HMDB0245270
HETATM    1  C1  UNL     1       3.941   0.892  -0.302  1.00  0.00           C  
HETATM    2  C2  UNL     1       2.579   0.425   0.220  1.00  0.00           C  
HETATM    3  C3  UNL     1       2.122  -0.793  -0.522  1.00  0.00           C  
HETATM    4  C4  UNL     1       0.782  -1.306  -0.048  1.00  0.00           C  
HETATM    5  C5  UNL     1      -0.232  -0.232  -0.249  1.00  0.00           C  
HETATM    6  C6  UNL     1      -1.592  -0.637   0.183  1.00  0.00           C  
HETATM    7  O1  UNL     1      -1.750  -1.776   0.646  1.00  0.00           O  
HETATM    8  C7  UNL     1      -2.677   0.313   0.043  1.00  0.00           C  
HETATM    9  C8  UNL     1      -3.922  -0.013   0.421  1.00  0.00           C  
HETATM   10  C9  UNL     1      -5.016   0.923   0.289  1.00  0.00           C  
HETATM   11  O2  UNL     1      -6.161   0.591   0.649  1.00  0.00           O  
HETATM   12  H1  UNL     1       3.774   1.611  -1.152  1.00  0.00           H  
HETATM   13  H2  UNL     1       4.410   1.450   0.523  1.00  0.00           H  
HETATM   14  H3  UNL     1       4.591   0.059  -0.573  1.00  0.00           H  
HETATM   15  H4  UNL     1       1.921   1.287   0.128  1.00  0.00           H  
HETATM   16  H5  UNL     1       2.726   0.152   1.282  1.00  0.00           H  
HETATM   17  H6  UNL     1       2.035  -0.502  -1.599  1.00  0.00           H  
HETATM   18  H7  UNL     1       2.862  -1.603  -0.431  1.00  0.00           H  
HETATM   19  H8  UNL     1       0.820  -1.554   1.043  1.00  0.00           H  
HETATM   20  H9  UNL     1       0.522  -2.232  -0.595  1.00  0.00           H  
HETATM   21  H10 UNL     1      -0.287   0.118  -1.288  1.00  0.00           H  
HETATM   22  H11 UNL     1       0.035   0.626   0.435  1.00  0.00           H  
HETATM   23  H12 UNL     1      -2.541   1.303  -0.360  1.00  0.00           H  
HETATM   24  H13 UNL     1      -4.118  -0.997   0.834  1.00  0.00           H  
HETATM   25  H14 UNL     1      -4.822   1.894  -0.118  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 HMDB0245270 (2-Nonenal, 4-oxo-)

CCCCCC(=O)C=CC=O
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INCHI for HMDB0245270 (2-Nonenal, 4-oxo-)

InChI=1S/C9H14O2/c1-2-3-4-6-9(11)7-5-8-10/h5,7-8H,2-4,6H2,1H3
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View in JSmolView Stereo Labels
Synonyms
ValueSource
4-oxo-2-NonenalMeSH
Chemical FormulaC9H14O2
Average Molecular Weight154.209
Monoisotopic Molecular Weight154.099379691
IUPAC Name4-oxonon-2-enal
Traditional Name4-oxo-2-nonenal
CAS Registry NumberNot Available
SMILES
CCCCCC(=O)C=CC=O
InChI Identifier
InChI=1S/C9H14O2/c1-2-3-4-6-9(11)7-5-8-10/h5,7-8H,2-4,6H2,1H3
InChI KeySEPPVOUBHWNCAW-UHFFFAOYSA-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 DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological location
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
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
Polarizability17.55 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]+136.18430932474
DeepCCS[M-H]-132.97830932474
DeepCCS[M-2H]-170.24330932474
DeepCCS[M+Na]+145.33130932474
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 Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
2-Nonenal, 4-oxo-CCCCCC(=O)C=CC=O1909.2Standard polar33892256
2-Nonenal, 4-oxo-CCCCCC(=O)C=CC=O1265.7Standard non polar33892256
2-Nonenal, 4-oxo-CCCCCC(=O)C=CC=O1284.4Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
2-Nonenal, 4-oxo-,1TMS,isomer #1CCCCC=C(C=CC=O)O[Si](C)(C)C1540.4Semi standard non polar33892256
2-Nonenal, 4-oxo-,1TMS,isomer #1CCCCC=C(C=CC=O)O[Si](C)(C)C1475.6Standard non polar33892256
2-Nonenal, 4-oxo-,1TMS,isomer #1CCCCC=C(C=CC=O)O[Si](C)(C)C1622.6Standard polar33892256
2-Nonenal, 4-oxo-,1TBDMS,isomer #1CCCCC=C(C=CC=O)O[Si](C)(C)C(C)(C)C1788.9Semi standard non polar33892256
2-Nonenal, 4-oxo-,1TBDMS,isomer #1CCCCC=C(C=CC=O)O[Si](C)(C)C(C)(C)C1696.6Standard non polar33892256
2-Nonenal, 4-oxo-,1TBDMS,isomer #1CCCCC=C(C=CC=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 - 2-Nonenal, 4-oxo- GC-MS (Non-derivatized) - 70eV, Positivesplash10-001i-9100000000-efe591273d1495c166412021-09-24Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2-Nonenal, 4-oxo- 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-Nonenal, 4-oxo- 10V, Positive-QTOFsplash10-0a4i-9300000000-0f00b478e15f9b349e552021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Nonenal, 4-oxo- 20V, Positive-QTOFsplash10-01bc-9000000000-25aae135f639a67b483d2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Nonenal, 4-oxo- 40V, Positive-QTOFsplash10-014l-9000000000-3a083438fee7b2bc6ae42021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Nonenal, 4-oxo- 10V, Negative-QTOFsplash10-0udi-0900000000-f560fa00e40e3a40a4082021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Nonenal, 4-oxo- 20V, Negative-QTOFsplash10-0006-9200000000-15a328c4f2314dc06d8a2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Nonenal, 4-oxo- 40V, Negative-QTOFsplash10-05mn-9000000000-03973c4d1196913dbb382021-10-12Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen Locations
  • Blood
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodDetected but not QuantifiedNot QuantifiedNot SpecifiedNot SpecifiedNormal details
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID21233475
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound216297
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. Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]