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Showing metabocard for Lauric aldehyde (HMDB0033933)

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Record Information
Version5.0
StatusDetected and Quantified
Creation Date2012-09-11 18:42:25 UTC
Update Date2023-02-21 17:23:46 UTC
HMDB IDHMDB0033933
Secondary Accession Numbers
  • HMDB33933
Metabolite Identification
Common NameLauric aldehyde
DescriptionLauric aldehyde, also known as dodecanaldehyde or N-dodecanal, 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, lauric aldehyde is considered to be a fatty aldehyde. Lauric aldehyde is an aldehydic, citrus, and fat tasting compound. Lauric aldehyde is found, on average, in the highest concentration within a few different foods, such as corianders (Coriandrum sativum), sweet oranges (Citrus sinensis), and lemons (Citrus limon) and in a lower concentration in mandarin orange (clementine, tangerine), limes (Citrus aurantiifolia), and beer. Lauric aldehyde has also been detected, but not quantified in, several different foods, such as evergreen blackberries (Rubus laciniatus), herbs and spices, fruits, cucumbers (Cucumis sativus), and celery stalks (Apium graveolens var. dulce). This could make lauric aldehyde a potential biomarker for the consumption of these foods. Lauric aldehyde is a secondary metabolite. Secondary metabolites are metabolically or physiologically non-essential metabolites that may serve a role as defense or signalling molecules. In some cases they are simply molecules that arise from the incomplete metabolism of other secondary metabolites. Lauric aldehyde, with regard to humans, has been found to be associated with the diseases such as asthma; lauric aldehyde has also been linked to the inborn metabolic disorder celiac disease. Based on a literature review a significant number of articles have been published on Lauric aldehyde.
Structure
Data?1677000226
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0033933 (Lauric aldehyde)


  Mrv1652303202019002D          

 13 12  0  0  0  0            999 V2000
    5.4730    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1875    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9020    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6164    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3309    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0454    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7599    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4743    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1888    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9033    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6177    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3322    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0467    3.9849    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  1  0  0  0  0
  9  8  1  0  0  0  0
 10  9  1  0  0  0  0
 11 10  1  0  0  0  0
 12 11  1  0  0  0  0
 13 12  2  0  0  0  0
M  END
Download

3D MOL for HMDB0033933 (Lauric aldehyde)

HMDB0033933
     RDKit          3D
Lauric aldehyde
 37 36  0  0  0  0  0  0  0  0999 V2000
    5.6122    0.2454   -0.9141 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3205    0.8493   -1.3510 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1717    0.5622   -0.4059 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9086   -0.9027   -0.2584 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7648   -1.1179    0.6991 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5229   -0.4616    0.2008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6526   -0.6848    1.1677 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8346    0.0314    0.5371 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0495   -0.1186    1.3990 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2510    0.5612    0.8415 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6151    0.0128   -0.5076 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8125    0.6802   -1.0774 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1851    0.2986   -2.1771 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4131    1.0220   -0.7733 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9893   -0.4287   -1.7249 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5761   -0.3342    0.0059 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4481    1.9606   -1.3590 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0208    0.4841   -2.3508 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2858    1.0751   -0.8847 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3899    1.0514    0.5519 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6371   -1.3636   -1.2390 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8392   -1.4015    0.0801 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9923   -0.6557    1.7046 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5902   -2.2031    0.8801 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6222    0.6484    0.1582 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2270   -0.8629   -0.7697 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8237   -1.7849    1.1972 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4249   -0.3213    2.1713 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5224    1.1109    0.4530 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9406   -0.3591   -0.4741 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2144   -1.1880    1.5953 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8006    0.3448    2.3955 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1249    1.6633    0.8452 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1038    0.3710    1.5578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7623    0.2011   -1.1938 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8541   -1.0589   -0.3867 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3596    1.4606   -0.5937 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  1  0
 11 12  1  0
 12 13  2  0
  1 14  1  0
  1 15  1  0
  1 16  1  0
  2 17  1  0
  2 18  1  0
  3 19  1  0
  3 20  1  0
  4 21  1  0
  4 22  1  0
  5 23  1  0
  5 24  1  0
  6 25  1  0
  6 26  1  0
  7 27  1  0
  7 28  1  0
  8 29  1  0
  8 30  1  0
  9 31  1  0
  9 32  1  0
 10 33  1  0
 10 34  1  0
 11 35  1  0
 11 36  1  0
 12 37  1  0
M  END
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3D SDF for HMDB0033933 (Lauric aldehyde)


  Mrv1652303202019002D          

 13 12  0  0  0  0            999 V2000
    5.4730    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1875    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9020    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6164    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3309    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0454    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7599    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4743    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1888    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9033    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6177    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3322    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0467    3.9849    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  1  0  0  0  0
  9  8  1  0  0  0  0
 10  9  1  0  0  0  0
 11 10  1  0  0  0  0
 12 11  1  0  0  0  0
 13 12  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0033933

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCCCCCCCC=O

> <INCHI_IDENTIFIER>
InChI=1S/C12H24O/c1-2-3-4-5-6-7-8-9-10-11-12-13/h12H,2-11H2,1H3

> <INCHI_KEY>
HFJRKMMYBMWEAD-UHFFFAOYSA-N

> <FORMULA>
C12H24O

> <MOLECULAR_WEIGHT>
184.3184

> <EXACT_MASS>
184.18271539

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
37

> <JCHEM_AVERAGE_POLARIZABILITY>
24.862864895757575

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
dodecanal

> <ALOGPS_LOGP>
5.46

> <JCHEM_LOGP>
4.319691865333334

> <ALOGPS_LOGS>
-5.31

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
17.78551402037299

> <JCHEM_PKA_STRONGEST_BASIC>
-6.944305999531455

> <JCHEM_POLAR_SURFACE_AREA>
17.07

> <JCHEM_REFRACTIVITY>
57.7542

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.02e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
dodecanal

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0033933 (Lauric aldehyde)

HMDB0033933
     RDKit          3D
Lauric aldehyde
 37 36  0  0  0  0  0  0  0  0999 V2000
    5.6122    0.2454   -0.9141 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3205    0.8493   -1.3510 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1717    0.5622   -0.4059 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9086   -0.9027   -0.2584 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7648   -1.1179    0.6991 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5229   -0.4616    0.2008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6526   -0.6848    1.1677 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8346    0.0314    0.5371 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0495   -0.1186    1.3990 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2510    0.5612    0.8415 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6151    0.0128   -0.5076 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8125    0.6802   -1.0774 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1851    0.2986   -2.1771 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4131    1.0220   -0.7733 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9893   -0.4287   -1.7249 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5761   -0.3342    0.0059 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4481    1.9606   -1.3590 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0208    0.4841   -2.3508 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2858    1.0751   -0.8847 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3899    1.0514    0.5519 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6371   -1.3636   -1.2390 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8392   -1.4015    0.0801 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9923   -0.6557    1.7046 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5902   -2.2031    0.8801 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6222    0.6484    0.1582 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2270   -0.8629   -0.7697 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8237   -1.7849    1.1972 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4249   -0.3213    2.1713 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5224    1.1109    0.4530 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9406   -0.3591   -0.4741 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2144   -1.1880    1.5953 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8006    0.3448    2.3955 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1249    1.6633    0.8452 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1038    0.3710    1.5578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7623    0.2011   -1.1938 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8541   -1.0589   -0.3867 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3596    1.4606   -0.5937 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  1  0
 11 12  1  0
 12 13  2  0
  1 14  1  0
  1 15  1  0
  1 16  1  0
  2 17  1  0
  2 18  1  0
  3 19  1  0
  3 20  1  0
  4 21  1  0
  4 22  1  0
  5 23  1  0
  5 24  1  0
  6 25  1  0
  6 26  1  0
  7 27  1  0
  7 28  1  0
  8 29  1  0
  8 30  1  0
  9 31  1  0
  9 32  1  0
 10 33  1  0
 10 34  1  0
 11 35  1  0
 11 36  1  0
 12 37  1  0
M  END
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PDB for HMDB0033933 (Lauric aldehyde)

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      10.216   7.438   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      11.550   6.668   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      12.884   7.438   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      14.217   6.668   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      15.551   7.438   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      16.885   6.668   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      18.218   7.438   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      19.552   6.668   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      20.886   7.438   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      22.219   6.668   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      23.553   7.438   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      24.887   6.668   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      26.221   7.438   0.000  0.00  0.00           O+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   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12                                                            
MASTER        0    0    0    0    0    0    0    0   13    0   24    0
END
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3D PDB for HMDB0033933 (Lauric aldehyde)

COMPND    HMDB0033933
HETATM    1  C1  UNL     1       5.612   0.245  -0.914  1.00  0.00           C  
HETATM    2  C2  UNL     1       4.320   0.849  -1.351  1.00  0.00           C  
HETATM    3  C3  UNL     1       3.172   0.562  -0.406  1.00  0.00           C  
HETATM    4  C4  UNL     1       2.909  -0.903  -0.258  1.00  0.00           C  
HETATM    5  C5  UNL     1       1.765  -1.118   0.699  1.00  0.00           C  
HETATM    6  C6  UNL     1       0.523  -0.462   0.201  1.00  0.00           C  
HETATM    7  C7  UNL     1      -0.653  -0.685   1.168  1.00  0.00           C  
HETATM    8  C8  UNL     1      -1.835   0.031   0.537  1.00  0.00           C  
HETATM    9  C9  UNL     1      -3.050  -0.119   1.399  1.00  0.00           C  
HETATM   10  C10 UNL     1      -4.251   0.561   0.841  1.00  0.00           C  
HETATM   11  C11 UNL     1      -4.615   0.013  -0.508  1.00  0.00           C  
HETATM   12  C12 UNL     1      -5.812   0.680  -1.077  1.00  0.00           C  
HETATM   13  O1  UNL     1      -6.185   0.299  -2.177  1.00  0.00           O  
HETATM   14  H1  UNL     1       6.413   1.022  -0.773  1.00  0.00           H  
HETATM   15  H2  UNL     1       5.989  -0.429  -1.725  1.00  0.00           H  
HETATM   16  H3  UNL     1       5.576  -0.334   0.006  1.00  0.00           H  
HETATM   17  H4  UNL     1       4.448   1.961  -1.359  1.00  0.00           H  
HETATM   18  H5  UNL     1       4.021   0.484  -2.351  1.00  0.00           H  
HETATM   19  H6  UNL     1       2.286   1.075  -0.885  1.00  0.00           H  
HETATM   20  H7  UNL     1       3.390   1.051   0.552  1.00  0.00           H  
HETATM   21  H8  UNL     1       2.637  -1.364  -1.239  1.00  0.00           H  
HETATM   22  H9  UNL     1       3.839  -1.402   0.080  1.00  0.00           H  
HETATM   23  H10 UNL     1       1.992  -0.656   1.705  1.00  0.00           H  
HETATM   24  H11 UNL     1       1.590  -2.203   0.880  1.00  0.00           H  
HETATM   25  H12 UNL     1       0.622   0.648   0.158  1.00  0.00           H  
HETATM   26  H13 UNL     1       0.227  -0.863  -0.770  1.00  0.00           H  
HETATM   27  H14 UNL     1      -0.824  -1.785   1.197  1.00  0.00           H  
HETATM   28  H15 UNL     1      -0.425  -0.321   2.171  1.00  0.00           H  
HETATM   29  H16 UNL     1      -1.522   1.111   0.453  1.00  0.00           H  
HETATM   30  H17 UNL     1      -1.941  -0.359  -0.474  1.00  0.00           H  
HETATM   31  H18 UNL     1      -3.214  -1.188   1.595  1.00  0.00           H  
HETATM   32  H19 UNL     1      -2.801   0.345   2.396  1.00  0.00           H  
HETATM   33  H20 UNL     1      -4.125   1.663   0.845  1.00  0.00           H  
HETATM   34  H21 UNL     1      -5.104   0.371   1.558  1.00  0.00           H  
HETATM   35  H22 UNL     1      -3.762   0.201  -1.194  1.00  0.00           H  
HETATM   36  H23 UNL     1      -4.854  -1.059  -0.387  1.00  0.00           H  
HETATM   37  H24 UNL     1      -6.360   1.461  -0.594  1.00  0.00           H  
CONECT    1    2   14   15   16
CONECT    2    3   17   18
CONECT    3    4   19   20
CONECT    4    5   21   22
CONECT    5    6   23   24
CONECT    6    7   25   26
CONECT    7    8   27   28
CONECT    8    9   29   30
CONECT    9   10   31   32
CONECT   10   11   33   34
CONECT   11   12   35   36
CONECT   12   13   13   37
END
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SMILES for HMDB0033933 (Lauric aldehyde)

CCCCCCCCCCCC=O
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INCHI for HMDB0033933 (Lauric aldehyde)

InChI=1S/C12H24O/c1-2-3-4-5-6-7-8-9-10-11-12-13/h12H,2-11H2,1H3
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View in JSmolView Stereo Labels
Synonyms
ValueSource
DodecanaldehydeChEBI
Dodecyl aldehydeChEBI
Lauryl aldehydeChEBI
LaurylaldehydeChEBI
N-DodecanalChEBI
N-Dodecyl aldehydeChEBI
N-Dodecylic aldehydeChEBI
N-LauraldehydeChEBI
DodecanalKegg
LauraldehydeKegg
1-DodecanalHMDB
1-Dodecyl aldehydeHMDB
Aldehyde C-12, lauricHMDB
Aldehyde C12HMDB
C-12 Aldehyde, lauricHMDB
C-12 Lauric aldehydeHMDB
C12 AldehydeHMDB
DodecylaldehydeHMDB
Duodecylic aldehydeHMDB
FEMA 2615HMDB
Lauraldehyde (8ci)HMDB
LaurinaldehydeHMDB
Lauric aldehydeChEBI
Chemical FormulaC12H24O
Average Molecular Weight184.3184
Monoisotopic Molecular Weight184.18271539
IUPAC Namedodecanal
Traditional Namedodecanal
CAS Registry Number112-54-9
SMILES
CCCCCCCCCCCC=O
InChI Identifier
InChI=1S/C12H24O/c1-2-3-4-5-6-7-8-9-10-11-12-13/h12H,2-11H2,1H3
InChI KeyHFJRKMMYBMWEAD-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
Organoleptic effect
Disposition
Biological locationRoute of exposureSource
Process
Naturally occurring process
Role
Biological roleIndustrial application
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting Point44.5 °CNot Available
Boiling Point185.00 °C. @ 100.00 mm HgThe Good Scents Company Information System
Water Solubility4.65 mg/L @ 25 °C (est)The Good Scents Company Information System
LogP4.989 (est)The Good Scents Company Information System
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.0009 g/LALOGPS
logP5.46ALOGPS
logP4.32ChemAxon
logS-5.3ALOGPS
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 Count10ChemAxon
Refractivity57.75 m³·mol⁻¹ChemAxon
Polarizability24.86 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+146.96431661259
DarkChem[M-H]-145.02431661259
DeepCCS[M+H]+152.40630932474
DeepCCS[M-H]-149.13130932474
DeepCCS[M-2H]-186.34530932474
DeepCCS[M+Na]+161.7230932474
AllCCS[M+H]+149.232859911
AllCCS[M+H-H2O]+145.532859911
AllCCS[M+NH4]+152.732859911
AllCCS[M+Na]+153.732859911
AllCCS[M-H]-151.732859911
AllCCS[M+Na-2H]-153.232859911
AllCCS[M+HCOO]-155.032859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
Lauric aldehydeCCCCCCCCCCCC=O1687.6Standard polar33892256
Lauric aldehydeCCCCCCCCCCCC=O1386.5Standard non polar33892256
Lauric aldehydeCCCCCCCCCCCC=O1410.7Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
Lauric aldehyde,1TMS,isomer #1CCCCCCCCCCC=CO[Si](C)(C)C1617.7Semi standard non polar33892256
Lauric aldehyde,1TMS,isomer #1CCCCCCCCCCC=CO[Si](C)(C)C1556.6Standard non polar33892256
Lauric aldehyde,1TBDMS,isomer #1CCCCCCCCCCC=CO[Si](C)(C)C(C)(C)C1835.9Semi standard non polar33892256
Lauric aldehyde,1TBDMS,isomer #1CCCCCCCCCCC=CO[Si](C)(C)C(C)(C)C1759.0Standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental GC-MSGC-MS Spectrum - Lauric aldehyde EI-B (Non-derivatized)splash10-052f-9000000000-7f7646c6c5dfd05b37e12017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Lauric aldehyde EI-B (Non-derivatized)splash10-052f-9000000000-d6c6fff4af8756f0fdb02017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Lauric aldehyde EI-B (Non-derivatized)splash10-052f-9000000000-7f7646c6c5dfd05b37e12018-05-18HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Lauric aldehyde EI-B (Non-derivatized)splash10-052f-9000000000-d6c6fff4af8756f0fdb02018-05-18HMDB team, MONA, MassBankView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Lauric aldehyde GC-MS (Non-derivatized) - 70eV, Positivesplash10-02j2-9400000000-23ddc60a7786595fbe272017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Lauric aldehyde GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Lauric aldehyde 10V, Positive-QTOFsplash10-000i-1900000000-3a1e54b428a0d9dc160d2016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Lauric aldehyde 20V, Positive-QTOFsplash10-00kr-7900000000-21d3367239d672156d0a2016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Lauric aldehyde 40V, Positive-QTOFsplash10-052f-9000000000-01de305a88bcdbc6d7372016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Lauric aldehyde 10V, Negative-QTOFsplash10-001i-0900000000-0aa5f462182f3303a8d42016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Lauric aldehyde 20V, Negative-QTOFsplash10-001i-1900000000-1786629ada02cfeb0ebb2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Lauric aldehyde 40V, Negative-QTOFsplash10-0006-9200000000-daa61ab687d5ad3dd8312016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Lauric aldehyde 10V, Negative-QTOFsplash10-001i-0900000000-ca9602a541fe011da51a2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Lauric aldehyde 20V, Negative-QTOFsplash10-001i-0900000000-8f5abee14024dddc04202021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Lauric aldehyde 40V, Negative-QTOFsplash10-0aou-9200000000-71e6fe66b32315ce6bb92021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Lauric aldehyde 10V, Positive-QTOFsplash10-0aor-9000000000-4e5adeb42b91277d4ad02021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Lauric aldehyde 20V, Positive-QTOFsplash10-0a4i-9000000000-5356224ef7dd7d573fc72021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Lauric aldehyde 40V, Positive-QTOFsplash10-052f-9000000000-d9cd4ebe690de6616bf82021-09-24Wishart LabView Spectrum

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
  • Extracellular
  • Membrane
Biospecimen Locations
  • Breath
  • Feces
  • Saliva
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Normal		 details
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Normal		 details
FecesDetected and Quantified0-26638.686 nmol/g wet fecesChildren (1-13 years old)Not Specified
Normal		 details
SalivaDetected but not QuantifiedNot QuantifiedAdult (>18 years old)BothNormal details
SalivaDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Not SpecifiedNormal details
Abnormal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BreathDetected but not QuantifiedNot QuantifiedChildren (1-13 years old)Not SpecifiedAllergic asthma details
FecesDetected and Quantified0-11049.720 nmol/g wet fecesChildren (1-13 years old)Not Specified
Treated celiac disease		 details
Associated Disorders and Diseases
Disease References
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 ]
Associated OMIM IDs
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB012137
KNApSAcK IDC00030644
Chemspider ID7902
KEGG Compound IDC02278
BioCyc IDCPD-7880
BiGG IDNot Available
Wikipedia LinkDodecanal
METLIN IDNot Available
PubChem Compound8194
PDB IDNot Available
ChEBI ID27836
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDMDB00029887
Good Scents IDrw1000371
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .