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Showing metabocard for Decanal (HMDB0011623)

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IdentificationTaxonomyOntologyPhysical propertiesSpectraBiological propertiesConcentrationsLinksReferencesenzymes (2) Show 2 proteinsXML
enzymes (2) Show 2 proteins
Record Information
Version5.0
StatusDetected and Quantified
Creation Date2009-01-29 16:48:36 UTC
Update Date2023-02-21 17:17:30 UTC
HMDB IDHMDB0011623
Secondary Accession Numbers
  • HMDB11623
Metabolite Identification
Common NameDecanal
DescriptionDecanal, also known as 1-decyl aldehyde or capraldehyde, 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, decanal is considered to be a fatty aldehyde lipid molecule. Decanal is a very hydrophobic molecule, practically insoluble in water, and relatively neutral. Decanal exists in all eukaryotes, ranging from yeast to humans. Decanal is a sweet, aldehydic, and citrus tasting compound. Decanal is found, on average, in the highest concentration within a few different foods, such as corianders, dills, and gingers and in a lower concentration in limes, sweet oranges, and safflowers. Decanal has also been detected, but not quantified, in several different foods, such as fishes, cauliflowers, citrus, fats and oils, and lemon grass. This could make decanal a potential biomarker for the consumption of these foods. Decanal is a potentially toxic compound. Decanal, with regard to humans, has been found to be associated with several diseases such as uremia, asthma, and perillyl alcohol administration for cancer treatment; decanal has also been linked to the inborn metabolic disorder celiac disease. Decanal occurs naturally and is used in fragrances and flavoring. Chronic exposure of uremic toxins can lead to a number of conditions including renal damage, chronic kidney disease and cardiovascular disease. Uremic toxins tend to accumulate in the blood either through dietary excess or through poor filtration by the kidneys.
Structure
Data?1676999850
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0011623 (Decanal)


  Mrv1652303202019002D          

 11 10  0  0  0  0            999 V2000
    8.5438  -15.1833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8271  -15.5990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2749  -15.5990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9845  -15.1762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2777  -15.1619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5538  -15.5704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1274  -15.5775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8442  -15.1690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6940  -15.5847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4179  -15.1690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9944  -15.5632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  4  3  1  0  0  0  0
  9  4  1  0  0  0  0
  6  5  1  0  0  0  0
 11  5  1  0  0  0  0
  8  6  1  0  0  0  0
 10  7  1  0  0  0  0
  8  7  1  0  0  0  0
 10  9  1  0  0  0  0
M  END
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3D MOL for HMDB0011623 (Decanal)

HMDB0011623
     RDKit          3D
Decanal
 31 30  0  0  0  0  0  0  0  0999 V2000
   -2.8201   -1.3786   -0.6499 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4003   -0.0051   -0.3773 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2851    1.0175   -0.4134 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2832    0.6242    0.6705 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1701    1.6443    0.6351 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8680    1.3409    1.6848 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5093   -0.0049    1.5219 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1803   -0.0725    0.1829 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8636   -1.3950   -0.0620 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4847   -1.3533   -1.3943 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3916   -0.3678   -2.0790 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0580   -1.3225   -1.4424 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6289   -2.0532   -1.0160 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3395   -1.8103    0.2489 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8208   -0.0026    0.6634 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2290    0.2437   -1.0438 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8335    0.9703   -1.4100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6951    2.0181   -0.1731 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8934   -0.3888    0.4722 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7881    0.6075    1.6501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5750    2.6768    0.7980 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3353    1.6871   -0.3423 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4379    1.4863    2.7007 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6285    2.1728    1.5975 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7387   -0.8013    1.5584 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2153   -0.2284    2.3543 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3778   -0.0097   -0.6069 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9235    0.7348    0.1083 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6737   -1.5831    0.6976 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1666   -2.2436   -0.0295 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0254   -2.2036   -1.7634 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  1  0
 10 11  2  0
  1 12  1  0
  1 13  1  0
  1 14  1  0
  2 15  1  0
  2 16  1  0
  3 17  1  0
  3 18  1  0
  4 19  1  0
  4 20  1  0
  5 21  1  0
  5 22  1  0
  6 23  1  0
  6 24  1  0
  7 25  1  0
  7 26  1  0
  8 27  1  0
  8 28  1  0
  9 29  1  0
  9 30  1  0
 10 31  1  0
M  END
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3D SDF for HMDB0011623 (Decanal)


  Mrv1652303202019002D          

 11 10  0  0  0  0            999 V2000
    8.5438  -15.1833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8271  -15.5990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2749  -15.5990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9845  -15.1762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2777  -15.1619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5538  -15.5704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1274  -15.5775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8442  -15.1690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6940  -15.5847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4179  -15.1690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9944  -15.5632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  4  3  1  0  0  0  0
  9  4  1  0  0  0  0
  6  5  1  0  0  0  0
 11  5  1  0  0  0  0
  8  6  1  0  0  0  0
 10  7  1  0  0  0  0
  8  7  1  0  0  0  0
 10  9  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0011623

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCCCCCC=O

> <INCHI_IDENTIFIER>
InChI=1S/C10H20O/c1-2-3-4-5-6-7-8-9-10-11/h10H,2-9H2,1H3

> <INCHI_KEY>
KSMVZQYAVGTKIV-UHFFFAOYSA-N

> <FORMULA>
C10H20O

> <MOLECULAR_WEIGHT>
156.2652

> <EXACT_MASS>
156.151415262

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
31

> <JCHEM_AVERAGE_POLARIZABILITY>
20.660760737103878

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
decanal

> <ALOGPS_LOGP>
4.44

> <JCHEM_LOGP>
3.4305545353333335

> <ALOGPS_LOGS>
-4.31

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
17.785514020424962

> <JCHEM_PKA_STRONGEST_BASIC>
-6.944305999531455

> <JCHEM_POLAR_SURFACE_AREA>
17.07

> <JCHEM_REFRACTIVITY>
48.55219999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.72e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
decanal

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0011623 (Decanal)

HMDB0011623
     RDKit          3D
Decanal
 31 30  0  0  0  0  0  0  0  0999 V2000
   -2.8201   -1.3786   -0.6499 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4003   -0.0051   -0.3773 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2851    1.0175   -0.4134 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2832    0.6242    0.6705 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1701    1.6443    0.6351 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8680    1.3409    1.6848 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5093   -0.0049    1.5219 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1803   -0.0725    0.1829 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8636   -1.3950   -0.0620 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4847   -1.3533   -1.3943 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3916   -0.3678   -2.0790 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0580   -1.3225   -1.4424 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6289   -2.0532   -1.0160 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3395   -1.8103    0.2489 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8208   -0.0026    0.6634 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2290    0.2437   -1.0438 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8335    0.9703   -1.4100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6951    2.0181   -0.1731 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8934   -0.3888    0.4722 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7881    0.6075    1.6501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5750    2.6768    0.7980 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3353    1.6871   -0.3423 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4379    1.4863    2.7007 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6285    2.1728    1.5975 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7387   -0.8013    1.5584 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2153   -0.2284    2.3543 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3778   -0.0097   -0.6069 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9235    0.7348    0.1083 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6737   -1.5831    0.6976 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1666   -2.2436   -0.0295 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0254   -2.2036   -1.7634 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  1  0
 10 11  2  0
  1 12  1  0
  1 13  1  0
  1 14  1  0
  2 15  1  0
  2 16  1  0
  3 17  1  0
  3 18  1  0
  4 19  1  0
  4 20  1  0
  5 21  1  0
  5 22  1  0
  6 23  1  0
  6 24  1  0
  7 25  1  0
  7 26  1  0
  8 27  1  0
  8 28  1  0
  9 29  1  0
  9 30  1  0
 10 31  1  0
M  END
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PDB for HMDB0011623 (Decanal)

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  C   UNK     0      15.948 -28.342   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      14.611 -29.118   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      17.313 -29.118   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      18.638 -28.329   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      26.652 -28.302   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      25.300 -29.065   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      22.638 -29.078   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      23.976 -28.315   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      19.962 -29.091   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      21.313 -28.315   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      27.990 -29.051   0.000  0.00  0.00           C+0
CONECT    1    2    3                                                       
CONECT    2    1                                                            
CONECT    3    1    4                                                       
CONECT    4    3    9                                                       
CONECT    5    6   11                                                       
CONECT    6    5    8                                                       
CONECT    7   10    8                                                       
CONECT    8    6    7                                                       
CONECT    9    4   10                                                       
CONECT   10    7    9                                                       
CONECT   11    5                                                            
MASTER        0    0    0    0    0    0    0    0   11    0   20    0
END
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3D PDB for HMDB0011623 (Decanal)

COMPND    HMDB0011623
HETATM    1  C1  UNL     1      -2.820  -1.379  -0.650  1.00  0.00           C  
HETATM    2  C2  UNL     1      -3.400  -0.005  -0.377  1.00  0.00           C  
HETATM    3  C3  UNL     1      -2.285   1.018  -0.413  1.00  0.00           C  
HETATM    4  C4  UNL     1      -1.283   0.624   0.671  1.00  0.00           C  
HETATM    5  C5  UNL     1      -0.170   1.644   0.635  1.00  0.00           C  
HETATM    6  C6  UNL     1       0.868   1.341   1.685  1.00  0.00           C  
HETATM    7  C7  UNL     1       1.509  -0.005   1.522  1.00  0.00           C  
HETATM    8  C8  UNL     1       2.180  -0.073   0.183  1.00  0.00           C  
HETATM    9  C9  UNL     1       2.864  -1.395  -0.062  1.00  0.00           C  
HETATM   10  C10 UNL     1       3.485  -1.353  -1.394  1.00  0.00           C  
HETATM   11  O1  UNL     1       3.392  -0.368  -2.079  1.00  0.00           O  
HETATM   12  H1  UNL     1      -2.058  -1.322  -1.442  1.00  0.00           H  
HETATM   13  H2  UNL     1      -3.629  -2.053  -1.016  1.00  0.00           H  
HETATM   14  H3  UNL     1      -2.340  -1.810   0.249  1.00  0.00           H  
HETATM   15  H4  UNL     1      -3.821  -0.003   0.663  1.00  0.00           H  
HETATM   16  H5  UNL     1      -4.229   0.244  -1.044  1.00  0.00           H  
HETATM   17  H6  UNL     1      -1.834   0.970  -1.410  1.00  0.00           H  
HETATM   18  H7  UNL     1      -2.695   2.018  -0.173  1.00  0.00           H  
HETATM   19  H8  UNL     1      -0.893  -0.389   0.472  1.00  0.00           H  
HETATM   20  H9  UNL     1      -1.788   0.607   1.650  1.00  0.00           H  
HETATM   21  H10 UNL     1      -0.575   2.677   0.798  1.00  0.00           H  
HETATM   22  H11 UNL     1       0.335   1.687  -0.342  1.00  0.00           H  
HETATM   23  H12 UNL     1       0.438   1.486   2.701  1.00  0.00           H  
HETATM   24  H13 UNL     1       1.628   2.173   1.598  1.00  0.00           H  
HETATM   25  H14 UNL     1       0.739  -0.801   1.558  1.00  0.00           H  
HETATM   26  H15 UNL     1       2.215  -0.228   2.354  1.00  0.00           H  
HETATM   27  H16 UNL     1       1.378  -0.010  -0.607  1.00  0.00           H  
HETATM   28  H17 UNL     1       2.924   0.735   0.108  1.00  0.00           H  
HETATM   29  H18 UNL     1       3.674  -1.583   0.698  1.00  0.00           H  
HETATM   30  H19 UNL     1       2.167  -2.244  -0.030  1.00  0.00           H  
HETATM   31  H20 UNL     1       4.025  -2.204  -1.763  1.00  0.00           H  
CONECT    1    2   12   13   14
CONECT    2    3   15   16
CONECT    3    4   17   18
CONECT    4    5   19   20
CONECT    5    6   21   22
CONECT    6    7   23   24
CONECT    7    8   25   26
CONECT    8    9   27   28
CONECT    9   10   29   30
CONECT   10   11   11   31
END
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SMILES for HMDB0011623 (Decanal)

CCCCCCCCCC=O
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INCHI for HMDB0011623 (Decanal)

InChI=1S/C10H20O/c1-2-3-4-5-6-7-8-9-10-11/h10H,2-9H2,1H3
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View in JSmolView Stereo Labels
Synonyms
ValueSource
1-DecanalChEBI
1-Decyl aldehydeChEBI
CapraldehydeChEBI
CaprinaldehydeChEBI
DecanaldehydeChEBI
N-DecaldehydeChEBI
N-DecanalChEBI
N-Decyl aldehydeChEBI
1-Decanal(mixed isomers)HMDB
Aldehyde C10HMDB
C-10 AldehydeHMDB
Capric aldehydeHMDB
Caprinic aldehydeHMDB
DecaldehydeHMDB
Decanal (acd/name 4.0)HMDB
Decyl aldehydeHMDB
Decylic aldehydeHMDB
N-Decanal (capric aldehyde)HMDB
DecanalMeSH
Chemical FormulaC10H20O
Average Molecular Weight156.2652
Monoisotopic Molecular Weight156.151415262
IUPAC Namedecanal
Traditional Namedecanal
CAS Registry Number112-31-2
SMILES
CCCCCCCCCC=O
InChI Identifier
InChI=1S/C10H20O/c1-2-3-4-5-6-7-8-9-10-11/h10H,2-9H2,1H3
InChI KeyKSMVZQYAVGTKIV-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
StateLiquid
Experimental Molecular Properties
PropertyValueReference
Melting Point-5 °CNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.0077 g/LALOGPS
logP4.44ALOGPS
logP3.43ChemAxon
logS-4.3ALOGPS
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 Count8ChemAxon
Refractivity48.55 m³·mol⁻¹ChemAxon
Polarizability20.66 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]+138.29431661259
DarkChem[M-H]-135.75631661259
DeepCCS[M+H]+145.68230932474
DeepCCS[M-H]-143.22330932474
DeepCCS[M-2H]-179.60830932474
DeepCCS[M+Na]+154.80630932474
AllCCS[M+H]+140.432859911
AllCCS[M+H-H2O]+136.432859911
AllCCS[M+NH4]+144.032859911
AllCCS[M+Na]+145.132859911
AllCCS[M-H]-143.032859911
AllCCS[M+Na-2H]-145.032859911
AllCCS[M+HCOO]-147.232859911

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, 2022.7.93 minutes32390414
Predicted by Siyang on May 30, 202218.7974 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20223.42 minutes32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid2295.5 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid646.6 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid246.3 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid425.1 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid410.4 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid785.7 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 Acid832.9 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)145.8 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid1678.3 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid505.0 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid1604.2 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid613.1 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid448.1 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate706.0 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA603.9 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water25.8 seconds40023050

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
DecanalCCCCCCCCCC=O1476.7Standard polar33892256
DecanalCCCCCCCCCC=O1182.4Standard non polar33892256
DecanalCCCCCCCCCC=O1205.2Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
Decanal,1TMS,isomer #1CCCCCCCCC=CO[Si](C)(C)C1421.0Semi standard non polar33892256
Decanal,1TMS,isomer #1CCCCCCCCC=CO[Si](C)(C)C1359.2Standard non polar33892256
Decanal,1TMS,isomer #1CCCCCCCCC=CO[Si](C)(C)C1471.0Standard polar33892256
Decanal,1TBDMS,isomer #1CCCCCCCCC=CO[Si](C)(C)C(C)(C)C1637.4Semi standard non polar33892256
Decanal,1TBDMS,isomer #1CCCCCCCCC=CO[Si](C)(C)C(C)(C)C1569.9Standard non polar33892256
Decanal,1TBDMS,isomer #1CCCCCCCCC=CO[Si](C)(C)C(C)(C)C1615.9Standard polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental GC-MSGC-MS Spectrum - Decanal EI-B (Non-derivatized)splash10-052f-9000000000-7749bc046eaf4c263d512017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Decanal EI-B (Non-derivatized)splash10-052f-9000000000-87164b5c9889aeaf64472017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Decanal EI-B (Non-derivatized)splash10-052f-9000000000-68c403b2d9fe194c1c552017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Decanal EI-B (Non-derivatized)splash10-05mo-9100000000-d33aea8d64934a73baad2017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Decanal EI-B (Non-derivatized)splash10-052f-9000000000-7749bc046eaf4c263d512018-05-18HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Decanal EI-B (Non-derivatized)splash10-052f-9000000000-87164b5c9889aeaf64472018-05-18HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Decanal EI-B (Non-derivatized)splash10-052f-9000000000-68c403b2d9fe194c1c552018-05-18HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Decanal EI-B (Non-derivatized)splash10-05mo-9100000000-d33aea8d64934a73baad2018-05-18HMDB team, MONA, MassBankView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Decanal GC-MS (Non-derivatized) - 70eV, Positivesplash10-05g3-9100000000-74578afa9afd554784e52016-09-22Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Decanal GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Decanal GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
MSMass Spectrum (Electron Ionization)splash10-052f-9000000000-5c4742446d704137c4cd2014-09-20Not AvailableView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental LC-MS/MSLC-MS/MS Spectrum - Decanal EI-B (HITACHI RMU-6M) , Positive-QTOFsplash10-052f-9000000000-27a6eb7adbde8b4df4eb2012-08-31HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Decanal EI-B (HITACHI M-80B) , Positive-QTOFsplash10-052f-9000000000-6583e86a6ea49f8016782012-08-31HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Decanal EI-B (HP 5970) , Positive-QTOFsplash10-052f-9000000000-68c403b2d9fe194c1c552012-08-31HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Decanal EI-B (HITACHI RMU-6M) , Positive-QTOFsplash10-05mo-9100000000-d33aea8d64934a73baad2012-08-31HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Decanal 35V, Positive-QTOFsplash10-0a4i-6900000000-e1d9d4a1d621cdb8e7832021-09-20HMDB team, MONAView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Decanal 10V, Positive-QTOFsplash10-0a4i-1900000000-2364cb822acc74394aa52016-09-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Decanal 20V, Positive-QTOFsplash10-0a4r-8900000000-a60793d40772b1ee39172016-09-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Decanal 40V, Positive-QTOFsplash10-052f-9000000000-13163f941fae3335f3dc2016-09-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Decanal 10V, Negative-QTOFsplash10-0a4i-0900000000-f8919934fe6be4ffd0fa2016-09-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Decanal 20V, Negative-QTOFsplash10-0a4i-2900000000-96f0e3848fdde9ff60262016-09-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Decanal 40V, Negative-QTOFsplash10-0006-9100000000-3a8fd3c6c088c5e11ca62016-09-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Decanal 10V, Negative-QTOFsplash10-0a4i-0900000000-f6034c6a8245c68a37ac2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Decanal 20V, Negative-QTOFsplash10-0a4i-0900000000-e8b015c2539ebca0f9212021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Decanal 40V, Negative-QTOFsplash10-05mo-9000000000-37e48635ff257cb68c232021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Decanal 10V, Positive-QTOFsplash10-0aou-9000000000-1723af53a3cc3d7ba5d52021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Decanal 20V, Positive-QTOFsplash10-0a4l-9000000000-e15457d7e27d24aee44b2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Decanal 40V, Positive-QTOFsplash10-052f-9000000000-c777b63c4ee6c891865e2021-09-23Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Experimental 2D NMR[1H, 13C]-HSQC NMR Spectrum (2D, 600 MHz, CDCl3, experimental)2012-12-05Wishart 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 (predicted from logP)
Biospecimen Locations
  • Blood
  • Breath
  • Feces
  • Saliva
  • Urine
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodDetected and Quantified0.11 +/- 0.03 uMAdult (>18 years old)BothNormal details
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Normal		 details
FecesDetected but not QuantifiedNot QuantifiedChildren (1-13 years old)Not Specified
Normal		 details
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Normal		 details
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)BothNormal details
SalivaDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Not SpecifiedNormal details
UrineDetected but not QuantifiedNot QuantifiedAdult (>18 years old)BothNormal details
Abnormal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodDetected and Quantified0.15 +/- 0.06 uMAdult (>18 years old)Bothuremia details
BreathDetected but not QuantifiedNot QuantifiedChildren (1-13 years old)Not SpecifiedAllergic asthma details
FecesDetected but not QuantifiedNot QuantifiedChildren (1-13 years old)Not Specified
Treated celiac disease		 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
UrineDetected but not QuantifiedNot QuantifiedAdult (>18 years old)BothBreast cancer 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 ]
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 ]
Perillyl alcohol administration for cancer treatment
  1. Silva CL, Passos M, Camara JS: Solid phase microextraction, mass spectrometry and metabolomic approaches for detection of potential urinary cancer biomarkers--a powerful strategy for breast cancer diagnosis. Talanta. 2012 Jan 30;89:360-8. doi: 10.1016/j.talanta.2011.12.041. Epub 2011 Dec 22. [PubMed:22284503 ]
Associated OMIM IDs
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB012768
KNApSAcK IDC00030804
Chemspider ID7883
KEGG Compound IDC12307
BioCyc IDCPD-8490
BiGG IDNot Available
Wikipedia LinkDecanal
METLIN IDNot Available
PubChem Compound8175
PDB IDNot Available
ChEBI ID31457
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Download (PDF)
General References
  1. Caldwell GS, Bentley MG, Olive PJ: The use of a brine shrimp (Artemia salina) bioassay to assess the toxicity of diatom extracts and short chain aldehydes. Toxicon. 2003 Sep;42(3):301-6. [PubMed:14559082 ]
  2. Zhang Z, Zhu L, Ma Y, Huang Y, Li G: Preparation of polypyrrole composite solid-phase microextraction fiber coatings by sol-gel technique for the trace analysis of polar biological volatile organic compounds. Analyst. 2013 Feb 21;138(4):1156-66. doi: 10.1039/c2an36231g. [PubMed:23282483 ]
  3. 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 ]

Enzymes

Enzyme Details
1. Retinal dehydrogenase 2
General function:
Involved in oxidoreductase activity
Specific function:
Recognizes as substrates free retinal and cellular retinol-binding protein-bound retinal. Does metabolize octanal and decanal but does not metabolize citral, benzaldehyde, acetaldehyde and propanal efficiently (By similarity).
Gene Name:
ALDH1A2
Uniprot ID:
O94788
Molecular weight:
54672.24
Enzyme Details
2. Aldehyde dehydrogenase family 8 member A1
General function:
Involved in oxidoreductase activity
Specific function:
Converts 9-cis-retinal to 9-cis-retinoic acid. Has lower activity towards 13-cis-retinal. Has much lower activity towards all-trans-retinal. Has highest activity with benzaldehyde and decanal (in vitro). Has a preference for NAD, but shows considerable activity with NADP (in vitro)
Gene Name:
ALDH8A1
Uniprot ID:
Q9H2A2
Molecular weight:
53400.9