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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
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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
Predicted Chromatographic Properties
Spectra
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.. .