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Showing metabocard for 2-Nonenal (HMDB0031269)

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Record Information
Version5.0
StatusDetected and Quantified
Creation Date2012-09-11 17:42:01 UTC
Update Date2023-02-21 17:20:15 UTC
HMDB IDHMDB0031269
Secondary Accession Numbers
  • HMDB31269
Metabolite Identification
Common Name2-Nonenal
Description2-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. 2-Nonenal is a cucumber, fatty, and green tasting compound. 2-Nonenal has been detected, but not quantified in, several different foods, such as asparagus (Asparagus officinalis), carrots (Daucus carota ssp. sativus), corns (Zea mays), and lemons (Citrus limon). This could make 2-nonenal a potential biomarker for the consumption of these foods. 2-Nonenal, with regard to humans, has been found to be associated with the diseases such as uremia; 2-nonenal has also been linked to the inborn metabolic disorder celiac disease. Based on a literature review very few articles have been published on 2-Nonenal.
Structure
Data?1677000015
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0031269 (2-Nonenal)


  Mrv0541 02241215542D          

 10  9  0  0  0  0            999 V2000
    1.0721   -1.4430    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3296   -1.0305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3296   -1.4430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0721   -1.0305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0721   -0.2055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3296    0.2055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3296    1.0305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3296    1.4430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0721    1.0305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0721    0.2055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
M  END
Download

3D MOL for HMDB0031269 (2-Nonenal)

HMDB0031269
     RDKit          3D
2-Nonenal
 26 25  0  0  0  0  0  0  0  0999 V2000
   -3.5783    0.3285    0.3794 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8276    0.8536   -0.8101 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6479    0.0076   -1.1841 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6634   -0.0540   -0.0072 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5096   -0.9085   -0.4097 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5463   -1.0302    0.7178 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0218    0.3137    1.0287 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2675    0.6989    0.9246 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2910   -0.2106    0.4796 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4811    0.1956    0.3918 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4725    0.9936    0.5120 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9542    0.4991    1.2802 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9474   -0.6913    0.2669 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4656    0.9954   -1.6934 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4355    1.8641   -0.5284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9074   -0.9821   -1.5587 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0896    0.5727   -1.9818 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1857   -0.4422    0.8891 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3630    0.9890    0.2045 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0079   -0.4385   -1.2816 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1702   -1.9053   -0.7455 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2918   -1.7716    0.4246 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0170   -1.4623    1.6122 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2758    1.0493    1.3781 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5400    1.7580    1.1877 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1179   -1.2226    0.2124 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  1  0
  7  8  2  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
  5 21  1  0
  6 22  1  0
  6 23  1  0
  7 24  1  0
  8 25  1  0
  9 26  1  0
M  END
Download

3D SDF for HMDB0031269 (2-Nonenal)


  Mrv0541 02241215542D          

 10  9  0  0  0  0            999 V2000
    1.0721   -1.4430    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3296   -1.0305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3296   -1.4430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0721   -1.0305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0721   -0.2055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3296    0.2055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3296    1.0305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3296    1.4430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0721    1.0305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0721    0.2055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0031269

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCC\C=C/C=O

> <INCHI_IDENTIFIER>
InChI=1S/C9H16O/c1-2-3-4-5-6-7-8-9-10/h7-9H,2-6H2,1H3/b8-7-

> <INCHI_KEY>
BSAIUMLZVGUGKX-FPLPWBNLSA-N

> <FORMULA>
C9H16O

> <MOLECULAR_WEIGHT>
140.2227

> <EXACT_MASS>
140.120115134

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
17.474404752758147

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2Z)-non-2-enal

> <ALOGPS_LOGP>
3.56

> <JCHEM_LOGP>
2.9838093600000004

> <ALOGPS_LOGS>
-3.18

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.20379293601586

> <JCHEM_POLAR_SURFACE_AREA>
17.07

> <JCHEM_REFRACTIVITY>
45.04449999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.28e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2Z)-non-2-enal

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0031269 (2-Nonenal)

HMDB0031269
     RDKit          3D
2-Nonenal
 26 25  0  0  0  0  0  0  0  0999 V2000
   -3.5783    0.3285    0.3794 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8276    0.8536   -0.8101 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6479    0.0076   -1.1841 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6634   -0.0540   -0.0072 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5096   -0.9085   -0.4097 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5463   -1.0302    0.7178 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0218    0.3137    1.0287 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2675    0.6989    0.9246 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2910   -0.2106    0.4796 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4811    0.1956    0.3918 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4725    0.9936    0.5120 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9542    0.4991    1.2802 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9474   -0.6913    0.2669 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4656    0.9954   -1.6934 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4355    1.8641   -0.5284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9074   -0.9821   -1.5587 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0896    0.5727   -1.9818 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1857   -0.4422    0.8891 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3630    0.9890    0.2045 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0079   -0.4385   -1.2816 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1702   -1.9053   -0.7455 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2918   -1.7716    0.4246 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0170   -1.4623    1.6122 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2758    1.0493    1.3781 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5400    1.7580    1.1877 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1179   -1.2226    0.2124 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  1  0
  7  8  2  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
  5 21  1  0
  6 22  1  0
  6 23  1  0
  7 24  1  0
  8 25  1  0
  9 26  1  0
M  END
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PDB for HMDB0031269 (2-Nonenal)

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  O   UNK     0       2.001  -2.694   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0       0.615  -1.924   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.615  -2.694   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.001  -1.924   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.001  -0.384   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.615   0.384   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.615   1.924   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.615   2.694   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.001   1.924   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.001   0.384   0.000  0.00  0.00           C+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 HMDB0031269 (2-Nonenal)

COMPND    HMDB0031269
HETATM    1  C1  UNL     1      -3.578   0.329   0.379  1.00  0.00           C  
HETATM    2  C2  UNL     1      -2.828   0.854  -0.810  1.00  0.00           C  
HETATM    3  C3  UNL     1      -1.648   0.008  -1.184  1.00  0.00           C  
HETATM    4  C4  UNL     1      -0.663  -0.054  -0.007  1.00  0.00           C  
HETATM    5  C5  UNL     1       0.510  -0.908  -0.410  1.00  0.00           C  
HETATM    6  C6  UNL     1       1.546  -1.030   0.718  1.00  0.00           C  
HETATM    7  C7  UNL     1       2.022   0.314   1.029  1.00  0.00           C  
HETATM    8  C8  UNL     1       3.267   0.699   0.925  1.00  0.00           C  
HETATM    9  C9  UNL     1       4.291  -0.211   0.480  1.00  0.00           C  
HETATM   10  O1  UNL     1       5.481   0.196   0.392  1.00  0.00           O  
HETATM   11  H1  UNL     1      -4.472   0.994   0.512  1.00  0.00           H  
HETATM   12  H2  UNL     1      -2.954   0.499   1.280  1.00  0.00           H  
HETATM   13  H3  UNL     1      -3.947  -0.691   0.267  1.00  0.00           H  
HETATM   14  H4  UNL     1      -3.466   0.995  -1.693  1.00  0.00           H  
HETATM   15  H5  UNL     1      -2.435   1.864  -0.528  1.00  0.00           H  
HETATM   16  H6  UNL     1      -1.907  -0.982  -1.559  1.00  0.00           H  
HETATM   17  H7  UNL     1      -1.090   0.573  -1.982  1.00  0.00           H  
HETATM   18  H8  UNL     1      -1.186  -0.442   0.889  1.00  0.00           H  
HETATM   19  H9  UNL     1      -0.363   0.989   0.205  1.00  0.00           H  
HETATM   20  H10 UNL     1       1.008  -0.439  -1.282  1.00  0.00           H  
HETATM   21  H11 UNL     1       0.170  -1.905  -0.745  1.00  0.00           H  
HETATM   22  H12 UNL     1       2.292  -1.772   0.425  1.00  0.00           H  
HETATM   23  H13 UNL     1       1.017  -1.462   1.612  1.00  0.00           H  
HETATM   24  H14 UNL     1       1.276   1.049   1.378  1.00  0.00           H  
HETATM   25  H15 UNL     1       3.540   1.758   1.188  1.00  0.00           H  
HETATM   26  H16 UNL     1       4.118  -1.223   0.212  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   20   21
CONECT    6    7   22   23
CONECT    7    8    8   24
CONECT    8    9   25
CONECT    9   10   10   26
END
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SMILES for HMDB0031269 (2-Nonenal)

CCCCCC\C=C/C=O
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INCHI for HMDB0031269 (2-Nonenal)

InChI=1S/C9H16O/c1-2-3-4-5-6-7-8-9-10/h7-9H,2-6H2,1H3/b8-7-
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View in JSmolView Stereo Labels
Synonyms
ValueSource
2-Nonen-1-alHMDB
2-Nonenal (acd/name 4.0)HMDB
3-Hexyl-2-propenalHMDB
3-Hexyl-acroleinHMDB
3-HexylacroleinHMDB
alpha-Nonenyl aldehydeHMDB
beta-HexylacroleinHMDB
HeptylideneacetaldehydeHMDB
Non-2-enalHMDB
2(e)-NonenalMeSH, HMDB
2-Nonenal, (trans)-isomerMeSH, HMDB
2-Nonenal, (cis)-isomerMeSH, HMDB
cis-2-NonenalMeSH, HMDB
trans-2-NonenalMeSH, HMDB
2-NonenalMeSH
Chemical FormulaC9H16O
Average Molecular Weight140.2227
Monoisotopic Molecular Weight140.120115134
IUPAC Name(2Z)-non-2-enal
Traditional Name(2Z)-non-2-enal
CAS Registry Number2463-53-8
SMILES
CCCCCC\C=C/C=O
InChI Identifier
InChI=1S/C9H16O/c1-2-3-4-5-6-7-8-9-10/h7-9H,2-6H2,1H3/b8-7-
InChI KeyBSAIUMLZVGUGKX-FPLPWBNLSA-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
  • Enal
  • Alpha,beta-unsaturated aldehyde
  • Organic oxide
  • Hydrocarbon derivative
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Ontology
Physiological effect
Organoleptic effect
Disposition
Source
ProcessNot Available
RoleNot Available
Physical Properties
StateLiquid
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling Point188.00 to 190.00 °C. @ 760.00 mm HgThe Good Scents Company Information System
Water Solubility204.9 mg/L @ 25 °C (est)The Good Scents Company Information System
LogP3.319 (est)The Good Scents Company Information System
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.093 g/LALOGPS
logP3.56ALOGPS
logP2.98ChemAxon
logS-3.2ALOGPS
pKa (Strongest Basic)-4.2ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area17.07 ŲChemAxon
Rotatable Bond Count6ChemAxon
Refractivity45.04 m³·mol⁻¹ChemAxon
Polarizability17.47 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]+134.97931661259
DarkChem[M-H]-132.23431661259
DeepCCS[M+H]+139.68630932474
DeepCCS[M-H]-137.39130932474
DeepCCS[M-2H]-173.74630932474
DeepCCS[M+Na]+148.71130932474
AllCCS[M+H]+135.032859911
AllCCS[M+H-H2O]+130.832859911
AllCCS[M+NH4]+138.832859911
AllCCS[M+Na]+139.932859911
AllCCS[M-H]-138.532859911
AllCCS[M+Na-2H]-140.832859911
AllCCS[M+HCOO]-143.432859911

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, 2022.6.93 minutes32390414
Predicted by Siyang on May 30, 202217.3896 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20224.69 minutes32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid2224.2 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid570.8 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid230.3 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid418.1 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid382.5 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid760.0 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 Acid730.8 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)154.7 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid1537.9 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid495.7 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid1520.4 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid575.5 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid451.5 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate666.5 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA590.3 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water15.5 seconds40023050

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
2-NonenalCCCCCC\C=C/C=O1504.5Standard polar33892256
2-NonenalCCCCCC\C=C/C=O1128.0Standard non polar33892256
2-NonenalCCCCCC\C=C/C=O1155.1Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 2-Nonenal GC-MS (Non-derivatized) - 70eV, Positivesplash10-0693-9100000000-fe986a33ebee50d94c742017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2-Nonenal GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2-Nonenal GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
MSMass Spectrum (Electron Ionization)splash10-054o-9000000000-2d339566c8edf566c3092014-09-20Not AvailableView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Nonenal 10V, Positive-QTOFsplash10-0006-1900000000-d743ce7dbe98059caa972016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Nonenal 20V, Positive-QTOFsplash10-006x-9600000000-fac276d62d90751c05042016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Nonenal 40V, Positive-QTOFsplash10-052f-9000000000-74804619dd37ef95e2df2016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Nonenal 10V, Negative-QTOFsplash10-000i-0900000000-bac8cbc4ed9a3b5f5c632016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Nonenal 20V, Negative-QTOFsplash10-000i-1900000000-31e9e8394ef8b17eeb1a2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Nonenal 40V, Negative-QTOFsplash10-0006-9200000000-b2d9978875d508fa9f652016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Nonenal 10V, Positive-QTOFsplash10-0aou-9000000000-a9ff59a18d738cd588e32021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Nonenal 20V, Positive-QTOFsplash10-0pvi-9000000000-732983a018f828b14d982021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Nonenal 40V, Positive-QTOFsplash10-00kf-9000000000-82fe9a98445a007178972021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Nonenal 10V, Negative-QTOFsplash10-000i-1900000000-5154dea66db50a71770c2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Nonenal 20V, Negative-QTOFsplash10-0bt9-0900000000-ec406aafa01e91bd39262021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Nonenal 40V, Negative-QTOFsplash10-014i-9000000000-ef6e2d3b48b5b8f2cfec2021-09-22Wishart LabView Spectrum

IR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+)2023-02-03FELIX labView Spectrum
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)2023-02-03FELIX labView Spectrum
Biological Properties
Cellular Locations
  • Membrane
Biospecimen Locations
  • Blood
  • Feces
  • Saliva
  • Urine
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodDetected and Quantified0.13 +/- 0.04 uMAdult (>18 years old)BothNormal details
FecesDetected and Quantified0-26481.685 nmol/g wet fecesChildren (1-13 years old)Not Specified
Normal		 details
SalivaDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Not SpecifiedNormal details
UrineDetected but not QuantifiedNot QuantifiedAdult (>18 years old)BothNormal
    • Zhang, S., Liu, L...
 details
Abnormal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodDetected and Quantified0.73 +/- 0.42 uMAdult (>18 years old)Bothuremia details
FecesDetected and Quantified0-121616.0674 nmol/g wet fecesChildren (1-13 years old)Not Specified
Treated celiac disease		 details
Associated Disorders and Diseases
Disease References
Uremia
  1. Duranton F, Cohen G, De Smet R, Rodriguez M, Jankowski J, Vanholder R, Argiles A: Normal and pathologic concentrations of uremic toxins. J Am Soc Nephrol. 2012 Jul;23(7):1258-70. doi: 10.1681/ASN.2011121175. Epub 2012 May 24. [PubMed:22626821 ]
Celiac disease
  1. Di Cagno R, De Angelis M, De Pasquale I, Ndagijimana M, Vernocchi P, Ricciuti P, Gagliardi F, Laghi L, Crecchio C, Guerzoni ME, Gobbetti M, Francavilla R: Duodenal and faecal microbiota of celiac children: molecular, phenotype and metabolome characterization. BMC Microbiol. 2011 Oct 4;11:219. doi: 10.1186/1471-2180-11-219. [PubMed:21970810 ]
Associated OMIM IDs
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB003311
KNApSAcK IDC00029331
Chemspider ID4510945
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia Link2-Nonenal
METLIN IDNot Available
PubChem Compound5354833
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDMDB00029835
Good Scents IDrw1438521
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Duranton F, Cohen G, De Smet R, Rodriguez M, Jankowski J, Vanholder R, Argiles A: Normal and pathologic concentrations of uremic toxins. J Am Soc Nephrol. 2012 Jul;23(7):1258-70. doi: 10.1681/ASN.2011121175. Epub 2012 May 24. [PubMed:22626821 ]
  2. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .