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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
Data?1677000568
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
Download

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
Biological roleIndustrial application
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 Solubility0.06 g/LALOGPS
logP3.81ALOGPS
logP2.99ChemAxon
logS-3.4ALOGPS
pKa (Strongest Acidic)17.79ChemAxon
pKa (Strongest Basic)-6.9ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area17.07 ŲChemAxon
Rotatable Bond Count7ChemAxon
Refractivity43.95 m³·mol⁻¹ChemAxon
Polarizability18.54 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]+134.50131661259
DarkChem[M-H]-130.51931661259
DeepCCS[M+H]+142.68130932474
DeepCCS[M-H]-140.41630932474
DeepCCS[M-2H]-176.62830932474
DeepCCS[M+Na]+151.65330932474
AllCCS[M+H]+136.232859911
AllCCS[M+H-H2O]+132.232859911
AllCCS[M+NH4]+140.032859911
AllCCS[M+Na]+141.132859911
AllCCS[M-H]-139.032859911
AllCCS[M+Na-2H]-141.232859911
AllCCS[M+HCOO]-143.832859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
NonanalCCCCCCCCC=O1378.4Standard polar33892256
NonanalCCCCCCCCC=O1080.5Standard non polar33892256
NonanalCCCCCCCCC=O1105.1Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
Nonanal,1TMS,isomer #1CCCCCCCC=CO[Si](C)(C)C1322.9Semi standard non polar33892256
Nonanal,1TMS,isomer #1CCCCCCCC=CO[Si](C)(C)C1261.0Standard non polar33892256
Nonanal,1TMS,isomer #1CCCCCCCC=CO[Si](C)(C)C1375.7Standard polar33892256
Nonanal,1TBDMS,isomer #1CCCCCCCC=CO[Si](C)(C)C(C)(C)C1538.4Semi standard non polar33892256
Nonanal,1TBDMS,isomer #1CCCCCCCC=CO[Si](C)(C)C(C)(C)C1475.4Standard non polar33892256
Nonanal,1TBDMS,isomer #1CCCCCCCC=CO[Si](C)(C)C(C)(C)C1529.6Standard polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental GC-MSGC-MS Spectrum - Nonanal EI-B (Non-derivatized)splash10-052f-9000000000-7bfee629e196af9e810a2017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Nonanal EI-B (Non-derivatized)splash10-0a4l-9000000000-7a91b8574f3d51d4856a2017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Nonanal EI-B (Non-derivatized)splash10-052f-9000000000-373d544eb5629e680bc42017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Nonanal EI-B (Non-derivatized)splash10-052f-9000000000-858f5f7c138a343dc4722017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Nonanal EI-B (Non-derivatized)splash10-0a4l-9000000000-6653261e95803e2352362017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Nonanal EI-B (Non-derivatized)splash10-052f-9000000000-7bfee629e196af9e810a2018-05-18HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Nonanal EI-B (Non-derivatized)splash10-0a4l-9000000000-7a91b8574f3d51d4856a2018-05-18HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Nonanal EI-B (Non-derivatized)splash10-052f-9000000000-373d544eb5629e680bc42018-05-18HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Nonanal EI-B (Non-derivatized)splash10-052f-9000000000-858f5f7c138a343dc4722018-05-18HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Nonanal EI-B (Non-derivatized)splash10-0a4l-9000000000-6653261e95803e2352362018-05-18HMDB team, MONA, MassBankView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Nonanal GC-MS (Non-derivatized) - 70eV, Positivesplash10-062l-9000000000-b8472e31e5bcec84f30c2016-09-22Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Nonanal GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
MSMass Spectrum (Electron Ionization)splash10-052f-9000000000-945f6bb4a733637d5cf82014-10-20Not AvailableView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Nonanal 10V, Positive-QTOFsplash10-0006-1900000000-f0ef344b71801c87bae22016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Nonanal 20V, Positive-QTOFsplash10-0006-9700000000-6646461d0ed7f00c97322016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Nonanal 40V, Positive-QTOFsplash10-052f-9000000000-e9cf39f812a5e37b32532016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Nonanal 10V, Negative-QTOFsplash10-0006-0900000000-f0a7779f3ceded55079f2016-08-04Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Nonanal 20V, Negative-QTOFsplash10-0006-2900000000-8a94df0d859760c12b512016-08-04Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Nonanal 40V, Negative-QTOFsplash10-0006-9100000000-c476311d08e1bd1d53df2016-08-04Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Nonanal 10V, Negative-QTOFsplash10-0006-0900000000-31a4c0b614cfbc7c31562021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Nonanal 20V, Negative-QTOFsplash10-0006-0900000000-fc1333865a778fe314522021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Nonanal 40V, Negative-QTOFsplash10-0006-9000000000-3e15d73ab7b0a83b0b4d2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Nonanal 10V, Positive-QTOFsplash10-0aor-9000000000-15622cc20ddbb14ed88c2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Nonanal 20V, Positive-QTOFsplash10-0a4l-9000000000-bacbd1e7d4f6be160b212021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Nonanal 40V, Positive-QTOFsplash10-052f-9000000000-796b68d98dc297622b772021-09-22Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView

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
  • Breath
  • Feces
  • Saliva
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodDetected and Quantified0.26 +/- 0.16 uMAdult (>18 years old)BothNormal details
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Normal		 details
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)BothNormal details
FecesDetected but not QuantifiedNot QuantifiedChildren (1-13 years old)BothNormal details
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Normal		 details
FecesDetected but not QuantifiedNot QuantifiedNewborn (0-30 days old)Both
Normal		 details
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)BothNormal details
FecesDetected and Quantified4874.439-470453.637 nmol/g wet fecesChildren (1-13 years old)Not Specified
Normal		 details
SalivaDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Not SpecifiedNormal details
SalivaDetected but not QuantifiedNot QuantifiedChildren (1-13 years old)BothNormal details
Abnormal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodDetected and Quantified0.48 +/- 0.19 uMAdult (>18 years old)Bothuremia details
BreathDetected but not QuantifiedNot QuantifiedChildren (1-13 years old)Not SpecifiedAllergic asthma details
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Nonalcoholic fatty liver disease (NAFLD)		 details
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)BothImmunoglobulin A nephropathy (IgAN) non progressor details
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)BothImmunoglobulin A nephropathy (IgAN) progressor details
FecesDetected but not QuantifiedNot QuantifiedChildren (1-13 years old)BothAutism details
FecesDetected but not QuantifiedNot QuantifiedChildren (1-13 years old)BothPervasive Developmental Disorder Not Otherwise Specified details
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Campylobacter jejuni infection		 details
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Ulcerative Colitis		 details
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)BothCrohns disease details
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)BothUlcerative colitis details
FecesDetected and Quantified0-175854.749 nmol/g wet fecesChildren (1-13 years old)Not Specified
Treated celiac disease		 details
SalivaDetected but not QuantifiedNot QuantifiedChildren (1-13 years old)BothCeliac 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 ]
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 ]