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Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References enzymes (5) Show 5 proteins XML

Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2005-11-16 15:48:42 UTC

Update Date

2022-03-07 02:49:10 UTC

HMDB ID

HMDB0001551

Secondary Accession Numbers

HMDB01551

Metabolite Identification

Common Name

Palmitaldehyde

Description

Palmitaldehyde, also known as 1-hexadecanal, belongs to the class of organic compounds known as fatty aldehydes. These are long chain aldehydes with a chain of at least 12 carbon atoms. Thus, palmitaldehyde is considered to be a fatty aldehyde lipid molecule. Palmitaldehyde is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral.

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI

HMDB0001551
     RDKit          3D
Palmitaldehyde
 49 48  0  0  0  0  0  0  0  0999 V2000
   -7.3138   -1.3763    0.2093 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8515   -1.1414    0.3841 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4841    0.3081    0.5107 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9336    0.3191    0.6819 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4427    1.7001    0.8180 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9930    1.8436    1.0115 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0019    1.5007   -0.0180 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9634    0.1124   -0.5466 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2034   -0.0433   -1.5243 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5480    0.2150   -0.9126 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5558   -0.0211   -2.0547 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9613    0.2072   -1.5712 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3355   -0.7198   -0.4351 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7751   -0.3827   -0.0455 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2304   -1.2571    1.0786 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6262   -0.9071    1.4327 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1888   -0.0288    0.8232 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5870   -2.3015    0.7588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9422   -0.5664    0.6613 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5990   -1.5254   -0.8545 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4288   -1.6893    1.2329 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3270   -1.5248   -0.5328 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7762    0.9303   -0.3367 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8635    0.7717    1.4412 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5655   -0.2884   -0.1173 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8248   -0.1868    1.6965 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9648    2.2042    1.6843 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7321    2.2613   -0.1324 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8342    2.9552    1.2812 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6569    1.2737    1.9664 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0497    1.6863    0.4030 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0088    2.2308   -0.8864 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8486    0.0137   -1.2777 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9814   -0.6662    0.2165 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2339   -1.0766   -1.9357 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0827    0.6373   -2.3776 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7348   -0.4726   -0.0740 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6973    1.2552   -0.5475 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4358   -1.0259   -2.4607 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3302    0.7582   -2.8061 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1383    1.2456   -1.2832 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6370   -0.0346   -2.4138 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2378   -1.7471   -0.7813 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7019   -0.5672    0.4567 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4549   -0.5799   -0.9122 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8652    0.6923    0.1951 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5599   -1.2219    1.9592 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2329   -2.3136    0.7309 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1082   -1.4559    2.2382 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  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
  1 18  1  0
  1 19  1  0
  1 20  1  0
  2 21  1  0
  2 22  1  0
  3 23  1  0
  3 24  1  0
  4 25  1  0
  4 26  1  0
  5 27  1  0
  5 28  1  0
  6 29  1  0
  6 30  1  0
  7 31  1  0
  7 32  1  0
  8 33  1  0
  8 34  1  0
  9 35  1  0
  9 36  1  0
 10 37  1  0
 10 38  1  0
 11 39  1  0
 11 40  1  0
 12 41  1  0
 12 42  1  0
 13 43  1  0
 13 44  1  0
 14 45  1  0
 14 46  1  0
 15 47  1  0
 15 48  1  0
 16 49  1  0
M  END


  Mrv0541 02231216542D          

 17 16  0  0  0  0            999 V2000
    7.9480    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6625    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3770    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0914    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8059    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5204    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2349    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9493    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6638    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3783    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0927    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8072    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5217    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2362    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9506    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6651    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3796    5.4138    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  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
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0001551

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCCCCCCCCCCCC=O

> <INCHI_IDENTIFIER>
InChI=1S/C16H32O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17/h16H,2-15H2,1H3

> <INCHI_KEY>
NIOYUNMRJMEDGI-UHFFFAOYSA-N

> <FORMULA>
C16H32O

> <MOLECULAR_WEIGHT>
240.4247

> <EXACT_MASS>
240.245315646

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
33.38660774965068

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
hexadecanal

> <ALOGPS_LOGP>
7.18

> <JCHEM_LOGP>
6.097966525333334

> <ALOGPS_LOGS>
-6.61

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.55551402037299

> <JCHEM_PKA_STRONGEST_BASIC>
-6.944305999531455

> <JCHEM_POLAR_SURFACE_AREA>
17.07

> <JCHEM_REFRACTIVITY>
76.1582

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.88e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
palmitoyl

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0001551
     RDKit          3D
Palmitaldehyde
 49 48  0  0  0  0  0  0  0  0999 V2000
   -7.3138   -1.3763    0.2093 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8515   -1.1414    0.3841 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4841    0.3081    0.5107 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9336    0.3191    0.6819 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4427    1.7001    0.8180 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9930    1.8436    1.0115 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0019    1.5007   -0.0180 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9634    0.1124   -0.5466 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2034   -0.0433   -1.5243 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5480    0.2150   -0.9126 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5558   -0.0211   -2.0547 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9613    0.2072   -1.5712 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3355   -0.7198   -0.4351 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7751   -0.3827   -0.0455 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2304   -1.2571    1.0786 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6262   -0.9071    1.4327 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1888   -0.0288    0.8232 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5870   -2.3015    0.7588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9422   -0.5664    0.6613 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5990   -1.5254   -0.8545 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4288   -1.6893    1.2329 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3270   -1.5248   -0.5328 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7762    0.9303   -0.3367 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8635    0.7717    1.4412 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5655   -0.2884   -0.1173 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8248   -0.1868    1.6965 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9648    2.2042    1.6843 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7321    2.2613   -0.1324 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8342    2.9552    1.2812 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6569    1.2737    1.9664 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0497    1.6863    0.4030 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0088    2.2308   -0.8864 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8486    0.0137   -1.2777 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9814   -0.6662    0.2165 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2339   -1.0766   -1.9357 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0827    0.6373   -2.3776 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7348   -0.4726   -0.0740 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6973    1.2552   -0.5475 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4358   -1.0259   -2.4607 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3302    0.7582   -2.8061 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1383    1.2456   -1.2832 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6370   -0.0346   -2.4138 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2378   -1.7471   -0.7813 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7019   -0.5672    0.4567 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4549   -0.5799   -0.9122 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8652    0.6923    0.1951 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5599   -1.2219    1.9592 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2329   -2.3136    0.7309 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1082   -1.4559    2.2382 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  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
  1 18  1  0
  1 19  1  0
  1 20  1  0
  2 21  1  0
  2 22  1  0
  3 23  1  0
  3 24  1  0
  4 25  1  0
  4 26  1  0
  5 27  1  0
  5 28  1  0
  6 29  1  0
  6 30  1  0
  7 31  1  0
  7 32  1  0
  8 33  1  0
  8 34  1  0
  9 35  1  0
  9 36  1  0
 10 37  1  0
 10 38  1  0
 11 39  1  0
 11 40  1  0
 12 41  1  0
 12 42  1  0
 13 43  1  0
 13 44  1  0
 14 45  1  0
 14 46  1  0
 15 47  1  0
 15 48  1  0
 16 49  1  0
M  END

HEADER    PROTEIN                                 23-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-FEB-12         0                                  
HETATM    1  C   UNK     0      14.836  10.106   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      16.170   9.336   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      17.504  10.106   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      18.837   9.336   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      20.171  10.106   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      21.505   9.336   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      22.838  10.106   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      24.172   9.336   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      25.506  10.106   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      26.839   9.336   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      28.173  10.106   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      29.507   9.336   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      30.841  10.106   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      32.174   9.336   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      33.508  10.106   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      34.842   9.336   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      36.175  10.106   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   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16                                                            
MASTER        0    0    0    0    0    0    0    0   17    0   32    0
END

COMPND    HMDB0001551
HETATM    1  C1  UNL     1      -7.314  -1.376   0.209  1.00  0.00           C  
HETATM    2  C2  UNL     1      -5.852  -1.141   0.384  1.00  0.00           C  
HETATM    3  C3  UNL     1      -5.484   0.308   0.511  1.00  0.00           C  
HETATM    4  C4  UNL     1      -3.934   0.319   0.682  1.00  0.00           C  
HETATM    5  C5  UNL     1      -3.443   1.700   0.818  1.00  0.00           C  
HETATM    6  C6  UNL     1      -1.993   1.844   1.012  1.00  0.00           C  
HETATM    7  C7  UNL     1      -1.002   1.501  -0.018  1.00  0.00           C  
HETATM    8  C8  UNL     1      -0.963   0.112  -0.547  1.00  0.00           C  
HETATM    9  C9  UNL     1       0.203  -0.043  -1.524  1.00  0.00           C  
HETATM   10  C10 UNL     1       1.548   0.215  -0.913  1.00  0.00           C  
HETATM   11  C11 UNL     1       2.556  -0.021  -2.055  1.00  0.00           C  
HETATM   12  C12 UNL     1       3.961   0.207  -1.571  1.00  0.00           C  
HETATM   13  C13 UNL     1       4.336  -0.720  -0.435  1.00  0.00           C  
HETATM   14  C14 UNL     1       5.775  -0.383  -0.045  1.00  0.00           C  
HETATM   15  C15 UNL     1       6.230  -1.257   1.079  1.00  0.00           C  
HETATM   16  C16 UNL     1       7.626  -0.907   1.433  1.00  0.00           C  
HETATM   17  O1  UNL     1       8.189  -0.029   0.823  1.00  0.00           O  
HETATM   18  H1  UNL     1      -7.587  -2.302   0.759  1.00  0.00           H  
HETATM   19  H2  UNL     1      -7.942  -0.566   0.661  1.00  0.00           H  
HETATM   20  H3  UNL     1      -7.599  -1.525  -0.854  1.00  0.00           H  
HETATM   21  H4  UNL     1      -5.429  -1.689   1.233  1.00  0.00           H  
HETATM   22  H5  UNL     1      -5.327  -1.525  -0.533  1.00  0.00           H  
HETATM   23  H6  UNL     1      -5.776   0.930  -0.337  1.00  0.00           H  
HETATM   24  H7  UNL     1      -5.864   0.772   1.441  1.00  0.00           H  
HETATM   25  H8  UNL     1      -3.566  -0.288  -0.117  1.00  0.00           H  
HETATM   26  H9  UNL     1      -3.825  -0.187   1.696  1.00  0.00           H  
HETATM   27  H10 UNL     1      -3.965   2.204   1.684  1.00  0.00           H  
HETATM   28  H11 UNL     1      -3.732   2.261  -0.132  1.00  0.00           H  
HETATM   29  H12 UNL     1      -1.834   2.955   1.281  1.00  0.00           H  
HETATM   30  H13 UNL     1      -1.657   1.274   1.966  1.00  0.00           H  
HETATM   31  H14 UNL     1       0.050   1.686   0.403  1.00  0.00           H  
HETATM   32  H15 UNL     1      -1.009   2.231  -0.886  1.00  0.00           H  
HETATM   33  H16 UNL     1      -1.849   0.014  -1.278  1.00  0.00           H  
HETATM   34  H17 UNL     1      -0.981  -0.666   0.217  1.00  0.00           H  
HETATM   35  H18 UNL     1       0.234  -1.077  -1.936  1.00  0.00           H  
HETATM   36  H19 UNL     1       0.083   0.637  -2.378  1.00  0.00           H  
HETATM   37  H20 UNL     1       1.735  -0.473  -0.074  1.00  0.00           H  
HETATM   38  H21 UNL     1       1.697   1.255  -0.547  1.00  0.00           H  
HETATM   39  H22 UNL     1       2.436  -1.026  -2.461  1.00  0.00           H  
HETATM   40  H23 UNL     1       2.330   0.758  -2.806  1.00  0.00           H  
HETATM   41  H24 UNL     1       4.138   1.246  -1.283  1.00  0.00           H  
HETATM   42  H25 UNL     1       4.637  -0.035  -2.414  1.00  0.00           H  
HETATM   43  H26 UNL     1       4.238  -1.747  -0.781  1.00  0.00           H  
HETATM   44  H27 UNL     1       3.702  -0.567   0.457  1.00  0.00           H  
HETATM   45  H28 UNL     1       6.455  -0.580  -0.912  1.00  0.00           H  
HETATM   46  H29 UNL     1       5.865   0.692   0.195  1.00  0.00           H  
HETATM   47  H30 UNL     1       5.560  -1.222   1.959  1.00  0.00           H  
HETATM   48  H31 UNL     1       6.233  -2.314   0.731  1.00  0.00           H  
HETATM   49  H32 UNL     1       8.108  -1.456   2.238  1.00  0.00           H  
CONECT    1    2   18   19   20
CONECT    2    3   21   22
CONECT    3    4   23   24
CONECT    4    5   25   26
CONECT    5    6   27   28
CONECT    6    7   29   30
CONECT    7    8   31   32
CONECT    8    9   33   34
CONECT    9   10   35   36
CONECT   10   11   37   38
CONECT   11   12   39   40
CONECT   12   13   41   42
CONECT   13   14   43   44
CONECT   14   15   45   46
CONECT   15   16   47   48
CONECT   16   17   17   49
END

HMDB0001551
     RDKit          3D
Palmitaldehyde
 49 48  0  0  0  0  0  0  0  0999 V2000
   -7.3138   -1.3763    0.2093 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8515   -1.1414    0.3841 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4841    0.3081    0.5107 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9336    0.3191    0.6819 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4427    1.7001    0.8180 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9930    1.8436    1.0115 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0019    1.5007   -0.0180 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9634    0.1124   -0.5466 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2034   -0.0433   -1.5243 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5480    0.2150   -0.9126 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5558   -0.0211   -2.0547 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9613    0.2072   -1.5712 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3355   -0.7198   -0.4351 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7751   -0.3827   -0.0455 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2304   -1.2571    1.0786 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6262   -0.9071    1.4327 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1888   -0.0288    0.8232 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5870   -2.3015    0.7588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9422   -0.5664    0.6613 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5990   -1.5254   -0.8545 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4288   -1.6893    1.2329 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3270   -1.5248   -0.5328 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7762    0.9303   -0.3367 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8635    0.7717    1.4412 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5655   -0.2884   -0.1173 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8248   -0.1868    1.6965 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9648    2.2042    1.6843 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7321    2.2613   -0.1324 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8342    2.9552    1.2812 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6569    1.2737    1.9664 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0497    1.6863    0.4030 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0088    2.2308   -0.8864 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8486    0.0137   -1.2777 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9814   -0.6662    0.2165 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2339   -1.0766   -1.9357 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0827    0.6373   -2.3776 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7348   -0.4726   -0.0740 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6973    1.2552   -0.5475 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4358   -1.0259   -2.4607 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3302    0.7582   -2.8061 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1383    1.2456   -1.2832 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6370   -0.0346   -2.4138 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2378   -1.7471   -0.7813 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7019   -0.5672    0.4567 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4549   -0.5799   -0.9122 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8652    0.6923    0.1951 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5599   -1.2219    1.9592 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2329   -2.3136    0.7309 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1082   -1.4559    2.2382 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  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
  1 18  1  0
  1 19  1  0
  1 20  1  0
  2 21  1  0
  2 22  1  0
  3 23  1  0
  3 24  1  0
  4 25  1  0
  4 26  1  0
  5 27  1  0
  5 28  1  0
  6 29  1  0
  6 30  1  0
  7 31  1  0
  7 32  1  0
  8 33  1  0
  8 34  1  0
  9 35  1  0
  9 36  1  0
 10 37  1  0
 10 38  1  0
 11 39  1  0
 11 40  1  0
 12 41  1  0
 12 42  1  0
 13 43  1  0
 13 44  1  0
 14 45  1  0
 14 46  1  0
 15 47  1  0
 15 48  1  0
 16 49  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
1-Hexadecanal	ChEBI
16-Hexadecanal	ChEBI
N-Hexadecanal	ChEBI
Palmitoyl aldehyde	HMDB
Hexadecanal	HMDB

Chemical Formula

C₁₆H₃₂O

Average Molecular Weight

240.4247

Monoisotopic Molecular Weight

240.245315646

IUPAC Name

hexadecanal

Traditional Name

palmitoyl

CAS Registry Number

629-80-1

SMILES

CCCCCCCCCCCCCCCC=O

InChI Identifier

InChI=1S/C16H32O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17/h16H,2-15H2,1H3

InChI Key

NIOYUNMRJMEDGI-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as fatty aldehydes. These are long chain aldehydes with a chain of at least 12 carbon atoms.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty aldehydes

Direct Parent

Fatty aldehydes

Alternative Parents

Substituents

Fatty aldehyde
Alpha-hydrogen aldehyde
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Aldehyde
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

long-chain fatty aldehyde (CHEBI:17600 )
2,3-saturated fatty aldehyde (CHEBI:17600 )
Fatty aldehydes (LMFA06000088 )
a small molecule (PALMITALDEHYDE )

Ontology

Not Available

Herb and spice mixture

Curry powder (FooDB: FOOD00678)

Oilseed crop

Other seed

Nut

Almond (FooDB: FOOD00148)
Brazil nut (FooDB: FOOD00024)
Cashew nut (FooDB: FOOD00011)
Chestnut (FooDB: FOOD00045)
Hazelnut (FooDB: FOOD00376)
Peanut (FooDB: FOOD00016)
Pine nut (FooDB: FOOD00138)
Pecan nut (FooDB: FOOD00044)
Pistachio (FooDB: FOOD00140)
Walnut (FooDB: FOOD00608)
Acorn (FooDB: FOOD00282)
Pili nut (FooDB: FOOD00432)
European chestnut (FooDB: FOOD00363)
Beech nut (FooDB: FOOD00299)
Butternut (FooDB: FOOD00316)
Chinese chestnut (FooDB: FOOD00331)
Hickory nut (FooDB: FOOD00377)
Macadamia nut (FooDB: FOOD00525)
Colorado pinyon (FooDB: FOOD00433)
Common walnut (FooDB: FOOD00094)
Black walnut (FooDB: FOOD00093)
Japanese chestnut (FooDB: FOOD00385)
Common hazelnut (FooDB: FOOD00062)
Macadamia nut (M. tetraphylla) (FooDB: FOOD00225)
Japanese walnut (FooDB: FOOD00240)

Vegetable

Shoot vegetable

Fruit vegetable

Eggplant (FooDB: FOOD00174)
Avocado (FooDB: FOOD00130)
Groundcherry (FooDB: FOOD00371)
Olive (FooDB: FOOD00121)
Pepper (FooDB: FOOD00040)
Garden tomato (FooDB: FOOD00171)
Mexican groundcherry (FooDB: FOOD00491)
Red bell pepper (FooDB: FOOD00880)
Green bell pepper (FooDB: FOOD00877)
Yellow bell pepper (FooDB: FOOD00878)
Italian sweet red pepper (FooDB: FOOD00881)
Garden tomato (var.) (FooDB: FOOD00173)
Cherry tomato (FooDB: FOOD00172)
Pepper (C. baccatum) (FooDB: FOOD00231)
Pepper (C. chinense) (FooDB: FOOD00232)
Pepper (Capsicum) (FooDB: FOOD00233)
Pepper (C. frutescens) (FooDB: FOOD00428)
Pepper (C. pubescens) (FooDB: FOOD00849)
Orange bell pepper (FooDB: FOOD00879)
Jalapeno pepper (FooDB: FOOD00955)
Cubanelle pepper (FooDB: FOOD00971)

Lettuce (FooDB: FOOD00095)
Swiss chard (FooDB: FOOD00237)
Garden cress (FooDB: FOOD00099)
Endive (FooDB: FOOD00048)
Spinach (FooDB: FOOD00178)
Common beet (FooDB: FOOD00025)
Garland chrysanthemum (FooDB: FOOD00333)
Jute (FooDB: FOOD00389)
Lambsquarters (FooDB: FOOD00394)
New Zealand spinach (FooDB: FOOD00415)
Swamp cabbage (FooDB: FOOD00091)
Rocket salad (ssp.) (FooDB: FOOD00077)
Yautia (FooDB: FOOD00510)
Romaine lettuce (FooDB: FOOD00888)
Chicory leaves (FooDB: FOOD00250)
Corn salad (FooDB: FOOD00340)
Malabar spinach (FooDB: FOOD00404)
Ostrich fern (FooDB: FOOD00556)
Iceberg lettuce (FooDB: FOOD00973)
Pea shoots (FooDB: FOOD00975)
Yau choy (FooDB: FOOD00976)
Water spinach (FooDB: FOOD00977)

Tuber

Onion-family vegetable

Other vegetable

Okra (FooDB: FOOD00420)
Horseradish tree (FooDB: FOOD00379)
Sacred lotus (FooDB: FOOD00402)
Tree fern (FooDB: FOOD00797)
Chinese water chestnut (FooDB: FOOD00332)
Heart of palm (FooDB: FOOD00718)
Nopal (FooDB: FOOD00416)
Carob (FooDB: FOOD00321)
Agave (FooDB: FOOD00563)
Narrowleaf cattail (FooDB: FOOD00564)
Giant butterbur (FooDB: FOOD00314)
Sesbania flower (FooDB: FOOD00469)

Stalk vegetable

Juniperus communis (FooDB: FOOD00895)
Castanospermum australe (FooDB: FOOD00893)
Gentiana lutea (FooDB: FOOD00894)
Albizia gummifera (FooDB: FOOD00896)

Fruit

Pome

Drupe

Apricot (FooDB: FOOD00144)
Prunus (Cherry, Plum) (FooDB: FOOD00143)
Nectarine (FooDB: FOOD00229)
Peach (FooDB: FOOD00149)
European plum (FooDB: FOOD00147)
Sour cherry (FooDB: FOOD00146)
Sweet cherry (FooDB: FOOD00145)
Common chokecherry (FooDB: FOOD00562)
Peach (var.) (FooDB: FOOD00230)

Berry

Bilberry (FooDB: FOOD00193)
Vaccinium (Blueberry, Cranberry, Huckleberry) (FooDB: FOOD00188)
Redcurrant (FooDB: FOOD00156)
Blackcurrant (FooDB: FOOD00155)
Elderberry (FooDB: FOOD00358)
Gooseberry (FooDB: FOOD00157)
Grape (FooDB: FOOD00369)
Loganberry (FooDB: FOOD00400)
Lingonberry (FooDB: FOOD00194)
Strawberry (FooDB: FOOD00083)
Black mulberry (FooDB: FOOD00117)
Boysenberry (FooDB: FOOD00542)
American cranberry (FooDB: FOOD00192)
Common grape (FooDB: FOOD00204)
Strawberry guava (FooDB: FOOD00482)
Red raspberry (FooDB: FOOD00162)
Muscadine grape (FooDB: FOOD00203)
Salmonberry (FooDB: FOOD00456)
Alaska blueberry (FooDB: FOOD00380)
Sea-buckthornberry (FooDB: FOOD00087)
Black huckleberry (FooDB: FOOD00084)
Black crowberry (FooDB: FOOD00075)
Black elderberry (FooDB: FOOD00166)
Mulberry (FooDB: FOOD00116)
Black chokeberry (FooDB: FOOD00136)
Cloudberry (FooDB: FOOD00161)
Black raspberry (FooDB: FOOD00163)
Rowanberry (FooDB: FOOD00176)
Sparkleberry (FooDB: FOOD00190)
Lowbush blueberry (FooDB: FOOD00189)
Highbush blueberry (FooDB: FOOD00191)
Arctic blackberry (FooDB: FOOD00207)
Elliott's blueberry (FooDB: FOOD00210)
Bayberry (FooDB: FOOD00209)
Canada blueberry (FooDB: FOOD00211)
Bog bilberry (FooDB: FOOD00212)
Buffalo currant (FooDB: FOOD00213)
European cranberry (FooDB: FOOD00217)
Oval-leaf huckleberry (FooDB: FOOD00221)
Deerberry (FooDB: FOOD00218)
Cascade huckleberry (FooDB: FOOD00220)
Evergreen huckleberry (FooDB: FOOD00222)
Red huckleberry (FooDB: FOOD00223)
Summer grape (FooDB: FOOD00227)
Fox grape (FooDB: FOOD00228)
Half-highbush blueberry (FooDB: FOOD00248)
Jostaberry (FooDB: FOOD00257)
Sweet rowanberry (FooDB: FOOD00265)
Skunk currant (FooDB: FOOD00267)
Squashberry (FooDB: FOOD00344)
Ohelo berry (FooDB: FOOD00419)
Saskatoon berry (FooDB: FOOD00884)
Chinese bayberry (FooDB: FOOD00852)
Nanking cherry (FooDB: FOOD00885)
Rabbiteye blueberry (FooDB: FOOD00898)
Blackberry (FooDB: FOOD00906)
Partridge berry (FooDB: FOOD00931)
Red grape (FooDB: FOOD00965)
Green grape (FooDB: FOOD00964)
Black plum (FooDB: FOOD00966)
Black raisin (FooDB: FOOD00968)
Chinese plum (FooDB: FOOD00978)
Green plum (FooDB: FOOD00979)
Wampee (FooDB: FOOD00980)
Goji (FooDB: FOOD00982)
Monk fruit (FooDB: FOOD00983)
Hawthorn (FooDB: FOOD00985)
Lantern fruit (FooDB: FOOD00986)
Cape gooseberry (FooDB: FOOD00988)

Tropical fruit

Other fruit

Date (FooDB: FOOD00135)
Fig (FooDB: FOOD00081)
Jujube (FooDB: FOOD00388)

Citrus

Grapefruit (FooDB: FOOD00256)
Lemon (FooDB: FOOD00054)
Lime (FooDB: FOOD00053)
Sweet orange (FooDB: FOOD00057)
Mandarin orange (Clementine, Tangerine) (FooDB: FOOD00056)
Persian lime (FooDB: FOOD00543)
Pummelo (FooDB: FOOD00055)
Grapefruit/Pummelo hybrid (FooDB: FOOD00255)
Sour orange (FooDB: FOOD00918)
Mikan (FooDB: FOOD00932)
Clementine (FooDB: FOOD00959)

Cereal and cereal product

Leavened bread

Cereal

Cereal product

Pasta (FooDB: FOOD00273)
Semolina (FooDB: FOOD00745)
Bulgur (FooDB: FOOD00741)
Flour (FooDB: FOOD00799)

Flat bread

Other bread

Potato bread (FooDB: FOOD00811)

Sweet bread

Raisin bread (FooDB: FOOD00817)

Dough

Sourdough (FooDB: FOOD00275)

Pulse

Bean

Lentil

Lentils (FooDB: FOOD00098)

Pea

Other pulse

White lupine (FooDB: FOOD00403)
Lupine (FooDB: FOOD00104)

Green lentil (FooDB: FOOD00970)

Soy

Soy bean (FooDB: FOOD00085)

Soy product

Miso (FooDB: FOOD00695)
Soy milk (FooDB: FOOD00736)
Soy sauce (FooDB: FOOD00694)
Tofu (FooDB: FOOD00696)
Soy cream (FooDB: FOOD00784)

Gourd

Chayote (FooDB: FOOD00325)
Cucumber (FooDB: FOOD00065)
Muskmelon (FooDB: FOOD00064)
Cucurbita (FooDB: FOOD00066)
Watermelon (FooDB: FOOD00052)
Bitter gourd (FooDB: FOOD00115)
Calabash (FooDB: FOOD00318)
Towel gourd (FooDB: FOOD00492)
Winter squash (FooDB: FOOD00283)
Wax gourd (FooDB: FOOD00499)
Butternut squash (FooDB: FOOD00317)
Green zucchini (FooDB: FOOD00875)
Yellow zucchini (FooDB: FOOD00876)
Japanese pumpkin (FooDB: FOOD00886)
Sunburst squash (pattypan squash) (FooDB: FOOD00874)
Tinda (FooDB: FOOD00559)
Horned melon (FooDB: FOOD00761)
Acorn squash (FooDB: FOOD00972)
Cantaloupe melon (FooDB: FOOD00984)

Tea

Herbal tea

Hibiscus tea (FooDB: FOOD00723)
Greenthread tea (FooDB: FOOD00820)

Baking good

Wrapper

Wonton wrapper (FooDB: FOOD00818)

Coffee and coffee product

Coffee

Arabica coffee (FooDB: FOOD00059)
Robusta coffee (FooDB: FOOD00060)

Dish

Other dish

Taco shell (FooDB: FOOD00991)
Tostada shell (FooDB: FOOD00992)

Process

Naturally occurring process

Biological process

Biochemical pathway

Metabolic pathway

Triacylglycerol Degradation TG(18:1(9Z)/18:0/16:0) (PathBank: SMP0012768)

Role

Not Available

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	35 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Experimental Collision Cross Sections

Adduct Type	Data Source	CCS Value (Å²)	Reference
[M-H]-	MetCCS_train_neg	163.361	30932474
[M-H]-	Not Available	163.361	http://allccs.zhulab.cn/database/detail?ID=AllCCS00000255

Predicted Molecular Properties

Property	Value	Source
Water Solubility	5.9e-05 g/L	ALOGPS
logP	7.18	ALOGPS
logP	6.1	ChemAxon
logS	-6.6	ALOGPS
pKa (Strongest Acidic)	15.56	ChemAxon
pKa (Strongest Basic)	-6.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	17.07 Å²	ChemAxon
Rotatable Bond Count	14	ChemAxon
Refractivity	76.16 m³·mol⁻¹	ChemAxon
Polarizability	33.39 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	164.093	31661259
DarkChem	[M-H]-	163.536	31661259
AllCCS	[M+H]+	168.722	32859911
AllCCS	[M-H]-	168.779	32859911
DeepCCS	[M+H]+	165.983	30932474
DeepCCS	[M-H]-	161.964	30932474
DeepCCS	[M-2H]-	199.649	30932474
DeepCCS	[M+Na]+	175.312	30932474
AllCCS	[M+H]+	168.7	32859911
AllCCS	[M+H-H2O]+	165.5	32859911
AllCCS	[M+NH4]+	171.7	32859911
AllCCS	[M+Na]+	172.6	32859911
AllCCS	[M-H]-	168.8	32859911
AllCCS	[M+Na-2H]-	170.0	32859911
AllCCS	[M+HCOO]-	171.5	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Palmitaldehyde	CCCCCCCCCCCCCCCC=O	2157.3	Standard polar	33892256
Palmitaldehyde	CCCCCCCCCCCCCCCC=O	1793.0	Standard non polar	33892256
Palmitaldehyde	CCCCCCCCCCCCCCCC=O	1823.4	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Palmitaldehyde,1TMS,isomer #1	CCCCCCCCCCCCCCC=CO[Si](C)(C)C	2016.8	Semi standard non polar	33892256
Palmitaldehyde,1TMS,isomer #1	CCCCCCCCCCCCCCC=CO[Si](C)(C)C	1951.5	Standard non polar	33892256
Palmitaldehyde,1TMS,isomer #1	CCCCCCCCCCCCCCC=CO[Si](C)(C)C	2010.8	Standard polar	33892256
Palmitaldehyde,1TBDMS,isomer #1	CCCCCCCCCCCCCCC=CO[Si](C)(C)C(C)(C)C	2241.0	Semi standard non polar	33892256
Palmitaldehyde,1TBDMS,isomer #1	CCCCCCCCCCCCCCC=CO[Si](C)(C)C(C)(C)C	2136.0	Standard non polar	33892256
Palmitaldehyde,1TBDMS,isomer #1	CCCCCCCCCCCCCCC=CO[Si](C)(C)C(C)(C)C	2132.9	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Palmitaldehyde GC-MS (Non-derivatized) - 70eV, Positive	splash10-004r-7910000000-db6a900287718c758518	2016-09-22	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Palmitaldehyde GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Palmitaldehyde GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Palmitaldehyde 10V, Positive-QTOF	splash10-0006-0190000000-88e54e24615fc9448538	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Palmitaldehyde 20V, Positive-QTOF	splash10-006x-9870000000-3679ce8f10212501edf5	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Palmitaldehyde 40V, Positive-QTOF	splash10-052f-9500000000-5eda4a41605088fce3d2	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Palmitaldehyde 10V, Negative-QTOF	splash10-000i-0090000000-316d73b64e71af600885	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Palmitaldehyde 20V, Negative-QTOF	splash10-000i-1090000000-a5b8781e35a4c0e0ef85	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Palmitaldehyde 40V, Negative-QTOF	splash10-0006-9110000000-602590712b86442e2155	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Palmitaldehyde 10V, Positive-QTOF	splash10-0006-9380000000-e88a7fd7a1fc2a87e46b	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Palmitaldehyde 20V, Positive-QTOF	splash10-0apj-9100000000-85d41c16b53beb7a5dbb	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Palmitaldehyde 40V, Positive-QTOF	splash10-0a4l-9000000000-44804a5b270a0a81233f	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Palmitaldehyde 10V, Negative-QTOF	splash10-000i-0090000000-e9cfd21030307afc8fbd	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Palmitaldehyde 20V, Negative-QTOF	splash10-000i-0090000000-07283cf79ee3fb662608	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Palmitaldehyde 40V, Negative-QTOF	splash10-052o-9530000000-cb97755476c747cf51ec	2021-09-22	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, H₂O, predicted)	2022-08-17	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	2022-08-17	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	2022-08-17	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	2022-08-17	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, H₂O, predicted)	2022-08-17	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	2022-08-17	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, H₂O, predicted)	2022-08-17	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	2022-08-17	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, H₂O, predicted)	2022-08-17	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	2022-08-17	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, H₂O, predicted)	2022-08-17	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	2022-08-17	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, H₂O, predicted)	2022-08-17	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	2022-08-17	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, H₂O, predicted)	2022-08-17	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	2022-08-17	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, H₂O, predicted)	2022-08-17	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	2022-08-17	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, H₂O, predicted)	2022-08-17	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)	2022-08-17	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Extracellular
Membrane (predicted from logP)
Endoplasmic reticulum

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Name	SMPDB/PathBank	KEGG
Starch and sucrose metabolism	Not Available
Gaucher Disease		Not Available
Globoid Cell Leukodystrophy		Not Available
Metachromatic Leukodystrophy (MLD)		Not Available
Fabry disease		Not Available

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

DB03381

Phenol Explorer Compound ID

Not Available

FooDB ID

KNApSAcK ID

Chemspider ID

KEGG Compound ID

BioCyc ID

Not Available

BiGG ID

35223

Wikipedia Link

Not Available

METLIN ID

6317

PubChem Compound

984

PDB ID

Not Available

ChEBI ID

17600

Food Biomarker Ontology

Not Available

VMH ID

HXDCAL

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Vignais, Pierce V.; Zabin, Irving. Formation of palmitaldehyde in rat brain. Biochem. Lipids Proc. 5th Intern. Conf. Vienna (1960), Volume Date 1958, 78-84.

Material Safety Data Sheet (MSDS)

Not Available

General References

Not Available

Enzymes

Enzyme Details

1. Sphingosine-1-phosphate lyase 1

General function:: Involved in carboxy-lyase activity
Specific function:: Cleaves phosphorylated sphingoid bases (PSBs), such as sphingosine-1-phosphate, into fatty aldehydes and phosphoethanolamine. Elevates stress-induced ceramide production and apoptosis.
Gene Name:: SGPL1
Uniprot ID:: O95470
Molecular weight:: 63523.265

Reactions

Sphinganine 1-phosphate → O-Phosphoethanolamine + Palmitaldehyde	details

Enzyme Details

2. Rhodopsin

General function:: Involved in G-protein coupled receptor protein signaling pathway
Specific function:: Photoreceptor required for image-forming vision at low light intensity. Required for photoreceptor cell viability after birth. Light-induced isomerization of 11-cis to all-trans retinal triggers a conformational change leading to G-protein activation and release of all-trans retinal
Gene Name:: RHO
Uniprot ID:: P08100
Molecular weight:: 38892.3

References

Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. [PubMed:17139284 ]
Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. [PubMed:17016423 ]
Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. [PubMed:10592235 ]

Enzyme Details

3. Acyl-CoA-binding protein

General function:: Involved in acyl-CoA binding
Specific function:: Binds medium- and long-chain acyl-CoA esters with very high affinity and may function as an intracellular carrier of acyl-CoA esters. It is also able to displace diazepam from the benzodiazepine (BZD) recognition site located on the GABA type A receptor. It is therefore possible that this protein also acts as a neuropeptide to modulate the action of the GABA receptor
Gene Name:: DBI
Uniprot ID:: P07108
Molecular weight:: 10044.4

References

Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. [PubMed:17139284 ]
Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. [PubMed:17016423 ]
Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. [PubMed:10592235 ]

Enzyme Details

4. Fatty acyl-CoA reductase 1

General function:: Involved in catalytic activity
Specific function:: Catalyzes the reduction of saturated fatty acyl-CoA with chain length C16 or C18 to fatty alcohols.
Gene Name:: FAR1
Uniprot ID:: Q8WVX9
Molecular weight:: 59356.25

Reactions

Palmitaldehyde + Coenzyme A + NADP → Palmityl-CoA + NADPH	details

Enzyme Details

5. Fatty acyl-CoA reductase 2

General function:: Involved in catalytic activity
Specific function:: Catalyzes the reduction of fatty acyl-CoA to fatty alcohols. The preferred substrates are C16, C18, C18:1 and C18:2 but low activity can be observed with C10-C14 substrates.
Gene Name:: FAR2
Uniprot ID:: Q96K12
Molecular weight:: 59437.92

Reactions

Palmitaldehyde + Coenzyme A + NADP → Palmityl-CoA + NADPH	details

Showing metabocard for Palmitaldehyde (HMDB0001551)

MOL for HMDB0001551 (Palmitaldehyde)

3D MOL for HMDB0001551 (Palmitaldehyde)

3D SDF for HMDB0001551 (Palmitaldehyde)

3D-SDF for HMDB0001551 (Palmitaldehyde)

PDB for HMDB0001551 (Palmitaldehyde)

3D PDB for HMDB0001551 (Palmitaldehyde)

SMILES for HMDB0001551 (Palmitaldehyde)

INCHI for HMDB0001551 (Palmitaldehyde)

Structure for HMDB0001551 (Palmitaldehyde)

3D Structure for HMDB0001551 (Palmitaldehyde)

Experimental Collision Cross Sections

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra

Enzymes

Reactions

References

References

Reactions

Reactions