Showing metabocard for Decanal (MMDBc0033389)

Record Information
Version1.0
StatusDetected and Quantified
Creation Date2021-11-19 04:46:32 UTC
Update Date2024-09-29 04:11:19 UTC
Metabolite IDMMDBc0033389
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
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for #<Metabolite:0x00007f92046d8ee8>


  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
Download

3D MOL for #<Metabolite:0x00007f92046d8ee8>

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
Download

3D SDF for #<Metabolite:0x00007f92046d8ee8>


  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>
MMDBc0033389

> <DATABASE_NAME>
MIME

> <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 #<Metabolite:0x00007f92046d8ee8>

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
Download

PDB for #<Metabolite:0x00007f92046d8ee8>

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 #<Metabolite:0x00007f92046d8ee8>

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 #<Metabolite:0x00007f92046d8ee8>

CCCCCCCCCC=O
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INCHI for #<Metabolite:0x00007f92046d8ee8>

InChI=1S/C10H20O/c1-2-3-4-5-6-7-8-9-10-11/h10H,2-9H2,1H3
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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
Molecular FormulaC10H20O
Average Mass156.2652
Monoisotopic Mass156.151415262
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