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Showing metabocard for Nonanal (HMDB0059835)

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Record Information
Version5.0
StatusDetected and Quantified
Creation Date2013-03-07 21:32:07 UTC
Update Date2023-02-21 17:29:28 UTC
HMDB IDHMDB0059835
Secondary Accession Numbers
  • HMDB59835
Metabolite Identification
Common NameNonanal
DescriptionNonanal, also known as nonyl aldehyde or pelargonaldehyde, 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, nonanal is considered to be a fatty aldehyde lipid molecule. Nonanal acts synergistically with carbon dioxide in that regard. Nonanal is a very hydrophobic molecule, practically insoluble in water, and relatively neutral. Nonanal exists in all eukaryotes, ranging from yeast to humans. Nonanal is an aldehydic, citrus, and fat tasting compound. nonanal is found, on average, in the highest concentration in a few different foods, such as corns, tea, and gingers and in a lower concentration in sweet oranges, carrots, and limes. nonanal has also been detected, but not quantified, in several different foods, such as olives, cereals and cereal products, chinese cinnamons, common grapes, and oats. This could make nonanal a potential biomarker for the consumption of these foods. Nonanal has been identified as a compound that attracts Culex mosquitoes. Nonanal is a potentially toxic compound. Nonanal has been found to be associated with several diseases such as pervasive developmental disorder not otherwise specified, autism, crohn's disease, and ulcerative colitis; also nonanal has been linked to the inborn metabolic disorders including celiac disease. Nonanal, also called nonanaldehyde, pelargonaldehyde or Aldehyde C-9, is an alkyl aldehyde. Although it occurs in several natural oils, it is produced commercially by hydroformylation of 1-octene. A colourless, oily liquid, nonanal is a component of perfumes.
Structure
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0059835 (Nonanal)

  Mrv1652303202019002D          

 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  1  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 HMDB0059835 (Nonanal)

HMDB0059835
     RDKit          3D
Nonanal
 28 27  0  0  0  0  0  0  0  0999 V2000
   -3.3323   -0.3692   -0.5957 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0176   -0.9993   -0.2189 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4135   -0.3842    1.0259 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1376    1.0586    0.9047 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2553    1.5646   -0.1535 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1534    1.1783   -0.2467 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5259   -0.2386   -0.4582 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0751   -0.2544   -0.5544 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5503   -1.6296   -0.7665 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7878   -2.5712   -0.8458 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6281    0.4106    0.1354 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1242   -1.1316   -0.7519 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2217    0.1587   -1.5747 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2078   -2.0778   -0.0104 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3225   -0.9519   -1.0804 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6525   -1.0199    1.4473 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2703   -0.4585    1.8035 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6497    1.3633    1.8957 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1241    1.6029    0.9359 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2596    2.7062   -0.0467 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7031    1.4372   -1.1891 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6852    1.5694    0.6856 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6195    1.8322   -1.0532 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1781   -0.6817   -1.3895 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2865   -0.8523    0.4093 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4102    0.3710   -1.4010 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4377    0.1916    0.3831 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6101   -1.8245   -0.8569 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  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
  5 21  1  0
  6 22  1  0
  6 23  1  0
  7 24  1  0
  7 25  1  0
  8 26  1  0
  8 27  1  0
  9 28  1  0
M  END
Download

3D SDF for HMDB0059835 (Nonanal)

  Mrv1652303202019002D          

 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  1  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>
HMDB0059835

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCCCCC=O

> <INCHI_IDENTIFIER>
InChI=1S/C9H18O/c1-2-3-4-5-6-7-8-9-10/h9H,2-8H2,1H3

> <INCHI_KEY>
GYHFUZHODSMOHU-UHFFFAOYSA-N

> <FORMULA>
C9H18O

> <MOLECULAR_WEIGHT>
142.2386

> <EXACT_MASS>
142.135765198

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
28

> <JCHEM_AVERAGE_POLARIZABILITY>
18.536110375447002

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
nonanal

> <ALOGPS_LOGP>
3.81

> <JCHEM_LOGP>
2.985985870333333

> <ALOGPS_LOGS>
-3.37

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
17.785514035703514

> <JCHEM_PKA_STRONGEST_BASIC>
-6.944305999531455

> <JCHEM_POLAR_SURFACE_AREA>
17.07

> <JCHEM_REFRACTIVITY>
43.95119999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.05e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
nonanal

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0059835 (Nonanal)

HMDB0059835
     RDKit          3D
Nonanal
 28 27  0  0  0  0  0  0  0  0999 V2000
   -3.3323   -0.3692   -0.5957 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0176   -0.9993   -0.2189 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4135   -0.3842    1.0259 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1376    1.0586    0.9047 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2553    1.5646   -0.1535 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1534    1.1783   -0.2467 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5259   -0.2386   -0.4582 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0751   -0.2544   -0.5544 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5503   -1.6296   -0.7665 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7878   -2.5712   -0.8458 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6281    0.4106    0.1354 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1242   -1.1316   -0.7519 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2217    0.1587   -1.5747 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2078   -2.0778   -0.0104 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3225   -0.9519   -1.0804 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6525   -1.0199    1.4473 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2703   -0.4585    1.8035 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6497    1.3633    1.8957 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1241    1.6029    0.9359 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2596    2.7062   -0.0467 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7031    1.4372   -1.1891 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6852    1.5694    0.6856 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6195    1.8322   -1.0532 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1781   -0.6817   -1.3895 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2865   -0.8523    0.4093 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4102    0.3710   -1.4010 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4377    0.1916    0.3831 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6101   -1.8245   -0.8569 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  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
  5 21  1  0
  6 22  1  0
  6 23  1  0
  7 24  1  0
  7 25  1  0
  8 26  1  0
  8 27  1  0
  9 28  1  0
M  END
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PDB for HMDB0059835 (Nonanal)

HEADER    PROTEIN                                 20-MAR-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   20-MAR-20         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 HMDB0059835 (Nonanal)

COMPND    HMDB0059835
HETATM    1  C1  UNL     1      -3.332  -0.369  -0.596  1.00  0.00           C  
HETATM    2  C2  UNL     1      -2.018  -0.999  -0.219  1.00  0.00           C  
HETATM    3  C3  UNL     1      -1.413  -0.384   1.026  1.00  0.00           C  
HETATM    4  C4  UNL     1      -1.138   1.059   0.905  1.00  0.00           C  
HETATM    5  C5  UNL     1      -0.255   1.565  -0.154  1.00  0.00           C  
HETATM    6  C6  UNL     1       1.153   1.178  -0.247  1.00  0.00           C  
HETATM    7  C7  UNL     1       1.526  -0.239  -0.458  1.00  0.00           C  
HETATM    8  C8  UNL     1       3.075  -0.254  -0.554  1.00  0.00           C  
HETATM    9  C9  UNL     1       3.550  -1.630  -0.767  1.00  0.00           C  
HETATM   10  O1  UNL     1       2.788  -2.571  -0.846  1.00  0.00           O  
HETATM   11  H1  UNL     1      -3.628   0.411   0.135  1.00  0.00           H  
HETATM   12  H2  UNL     1      -4.124  -1.132  -0.752  1.00  0.00           H  
HETATM   13  H3  UNL     1      -3.222   0.159  -1.575  1.00  0.00           H  
HETATM   14  H4  UNL     1      -2.208  -2.078  -0.010  1.00  0.00           H  
HETATM   15  H5  UNL     1      -1.322  -0.952  -1.080  1.00  0.00           H  
HETATM   16  H6  UNL     1      -0.652  -1.020   1.447  1.00  0.00           H  
HETATM   17  H7  UNL     1      -2.270  -0.458   1.804  1.00  0.00           H  
HETATM   18  H8  UNL     1      -0.650   1.363   1.896  1.00  0.00           H  
HETATM   19  H9  UNL     1      -2.124   1.603   0.936  1.00  0.00           H  
HETATM   20  H10 UNL     1      -0.260   2.706  -0.047  1.00  0.00           H  
HETATM   21  H11 UNL     1      -0.703   1.437  -1.189  1.00  0.00           H  
HETATM   22  H12 UNL     1       1.685   1.569   0.686  1.00  0.00           H  
HETATM   23  H13 UNL     1       1.620   1.832  -1.053  1.00  0.00           H  
HETATM   24  H14 UNL     1       1.178  -0.682  -1.390  1.00  0.00           H  
HETATM   25  H15 UNL     1       1.286  -0.852   0.409  1.00  0.00           H  
HETATM   26  H16 UNL     1       3.410   0.371  -1.401  1.00  0.00           H  
HETATM   27  H17 UNL     1       3.438   0.192   0.383  1.00  0.00           H  
HETATM   28  H18 UNL     1       4.610  -1.824  -0.857  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   24   25
CONECT    8    9   26   27
CONECT    9   10   10   28
END
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SMILES for HMDB0059835 (Nonanal)

CCCCCCCCC=O
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INCHI for HMDB0059835 (Nonanal)

InChI=1S/C9H18O/c1-2-3-4-5-6-7-8-9-10/h9H,2-8H2,1H3
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View in JSmolView Stereo Labels
Synonyms
ValueSource
N-NonaldehydeChEBI
Nonanoic aldehydeChEBI
Nonyl aldehydeChEBI
NonylaldehydeChEBI
Nonylic aldehydeChEBI
PelargonaldehydeChEBI
Pelargonic aldehydeChEBI
N-NonylaldehydeHMDB
NonanalMeSH
Chemical FormulaC9H18O
Average Molecular Weight142.2386
Monoisotopic Molecular Weight142.135765198
IUPAC Namenonanal
Traditional Namenonanal
CAS Registry NumberNot Available
SMILES
CCCCCCCCC=O
InChI Identifier
InChI=1S/C9H18O/c1-2-3-4-5-6-7-8-9-10/h9H,2-8H2,1H3
InChI KeyGYHFUZHODSMOHU-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-hydrogen aldehyde
  • Organic oxide
  • Hydrocarbon derivative
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
Ontology
Physiological effect
Health effectOrganoleptic effect
Disposition
Biological locationRoute of exposureSource
Process
Naturally occurring process
Role
Industrial applicationBiological role
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
Predicted Chromatographic Properties
Spectra
Biological Properties
Cellular Locations
  • Membrane (predicted from logP)
Biospecimen Locations
  • Blood
  • Breath
  • Feces
  • Saliva
Tissue LocationsNot Available
Pathways
Normal Concentrations
Abnormal Concentrations
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 ]
Asthma
  1. Caldeira M, Perestrelo R, Barros AS, Bilelo MJ, Morete A, Camara JS, Rocha SM: Allergic asthma exhaled breath metabolome: a challenge for comprehensive two-dimensional gas chromatography. J Chromatogr A. 2012 Sep 7;1254:87-97. doi: 10.1016/j.chroma.2012.07.023. Epub 2012 Jul 16. [PubMed:22835687 ]
Ulcerative colitis
  1. Garner CE, Smith S, de Lacy Costello B, White P, Spencer R, Probert CS, Ratcliffe NM: Volatile organic compounds from feces and their potential for diagnosis of gastrointestinal disease. FASEB J. 2007 Jun;21(8):1675-88. Epub 2007 Feb 21. [PubMed:17314143 ]
  2. Ahmed I, Greenwood R, Costello B, Ratcliffe N, Probert CS: Investigation of faecal volatile organic metabolites as novel diagnostic biomarkers in inflammatory bowel disease. Aliment Pharmacol Ther. 2016 Mar;43(5):596-611. doi: 10.1111/apt.13522. Epub 2016 Jan 25. [PubMed:26806034 ]
Nonalcoholic fatty liver disease
  1. Raman M, Ahmed I, Gillevet PM, Probert CS, Ratcliffe NM, Smith S, Greenwood R, Sikaroodi M, Lam V, Crotty P, Bailey J, Myers RP, Rioux KP: Fecal microbiome and volatile organic compound metabolome in obese humans with nonalcoholic fatty liver disease. Clin Gastroenterol Hepatol. 2013 Jul;11(7):868-75.e1-3. doi: 10.1016/j.cgh.2013.02.015. Epub 2013 Feb 27. [PubMed:23454028 ]
Autism
  1. De Angelis M, Piccolo M, Vannini L, Siragusa S, De Giacomo A, Serrazzanetti DI, Cristofori F, Guerzoni ME, Gobbetti M, Francavilla R: Fecal microbiota and metabolome of children with autism and pervasive developmental disorder not otherwise specified. PLoS One. 2013 Oct 9;8(10):e76993. doi: 10.1371/journal.pone.0076993. eCollection 2013. [PubMed:24130822 ]
Pervasive developmental disorder not otherwise specified
  1. De Angelis M, Piccolo M, Vannini L, Siragusa S, De Giacomo A, Serrazzanetti DI, Cristofori F, Guerzoni ME, Gobbetti M, Francavilla R: Fecal microbiota and metabolome of children with autism and pervasive developmental disorder not otherwise specified. PLoS One. 2013 Oct 9;8(10):e76993. doi: 10.1371/journal.pone.0076993. eCollection 2013. [PubMed:24130822 ]
Crohn's disease
  1. Ahmed I, Greenwood R, Costello B, Ratcliffe N, Probert CS: Investigation of faecal volatile organic metabolites as novel diagnostic biomarkers in inflammatory bowel disease. Aliment Pharmacol Ther. 2016 Mar;43(5):596-611. doi: 10.1111/apt.13522. Epub 2016 Jan 25. [PubMed:26806034 ]
Celiac disease
  1. Francavilla R, Ercolini D, Piccolo M, Vannini L, Siragusa S, De Filippis F, De Pasquale I, Di Cagno R, Di Toma M, Gozzi G, Serrazanetti DI, De Angelis M, Gobbetti M: Salivary microbiota and metabolome associated with celiac disease. Appl Environ Microbiol. 2014 Jun;80(11):3416-25. doi: 10.1128/AEM.00362-14. Epub 2014 Mar 21. [PubMed:24657864 ]
  2. 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 IDFDB003303
KNApSAcK IDC00030828
Chemspider ID29029
KEGG Compound IDNot Available
BioCyc IDCPD-8491
BiGG IDNot Available
Wikipedia LinkNonanal
METLIN IDNot Available
PubChem Compound31289
PDB IDNot Available
ChEBI ID84268
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDMDB00029900
Good Scents IDNot Available
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 ]