MiMeDB: Showing metabocard for Palmitaldehyde (MMDBc0032975)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2021-11-19 04:29:35 UTC

Update Date

2025-01-15 19:16:09 UTC

Metabolite ID

MMDBc0032975

Metabolite Identification

Common Name

Palmitaldehyde

Description

Palmitaldehyde is an intermediate in the metabolism of Glycosphingolipid. It is a substrate for Sphingosine-1-phosphate lyase 1.

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>
MMDBc0032975

> <DATABASE_NAME>
MIME

> <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

Synonyms

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

Molecular Formula

C₁₆H₃₂O

Average Mass

240.4247

Monoisotopic Mass

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 )

Functional Ontology

Not Available

Physical Properties

State

Solid

Predicted 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

Spectra

Spectrum Type	Description	Splash Key	Deposition Date	View
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-004r-7910000000-db6a900287718c758518	2016-09-22	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0006-0190000000-88e54e24615fc9448538	2015-04-24	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-006x-9870000000-3679ce8f10212501edf5	2015-04-24	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-052f-9500000000-5eda4a41605088fce3d2	2015-04-24	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-000i-0090000000-316d73b64e71af600885	2015-04-25	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-000i-1090000000-a5b8781e35a4c0e0ef85	2015-04-25	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0006-9110000000-602590712b86442e2155	2015-04-25	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0006-9380000000-e88a7fd7a1fc2a87e46b	2021-09-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0apj-9100000000-85d41c16b53beb7a5dbb	2021-09-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0a4l-9000000000-44804a5b270a0a81233f	2021-09-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-000i-0090000000-e9cfd21030307afc8fbd	2021-09-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-000i-0090000000-07283cf79ee3fb662608	2021-09-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-052o-9530000000-cb97755476c747cf51ec	2021-09-22	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, H₂O, predicted)		2022-08-17	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)		2022-08-17	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, H₂O, predicted)		2022-08-17	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)		2022-08-17	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, H₂O, predicted)		2022-08-17	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)		2022-08-17	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, H₂O, predicted)		2022-08-17	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)		2022-08-17	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, H₂O, predicted)		2022-08-17	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)		2022-08-17	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, H₂O, predicted)		2022-08-17	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)		2022-08-17	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, H₂O, predicted)		2022-08-17	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)		2022-08-17	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, H₂O, predicted)		2022-08-17	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)		2022-08-17	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, H₂O, predicted)		2022-08-17	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)		2022-08-17	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, H₂O, predicted)		2022-08-17	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)		2022-08-17	View Spectrum

Biological Properties

Cellular Locations

Endoplasmic reticulum
Extracellular
Membrane

Biospecimen Locations

Feces

Tissue Locations

Not Available

Associated OMIM IDs

114500 (Colorectal cancer)
610247 (Eosinophilic esophagitis)

Human Proteins and Enzymes

Protein ID	Protein Name	Protein Type	Uniprot ID	Species
MMDBp0192661	Sphingosine-1-phosphate lyase 1	Enzyme	O95470	Homo sapiens
MMDBp0193418	Rhodopsin	Enzyme	P08100	Homo sapiens
MMDBp0193514	Acyl-CoA-binding protein	Enzyme	P07108	Homo sapiens
MMDBp0194068	Fatty acyl-CoA reductase 1	Enzyme	Q8WVX9	Homo sapiens
MMDBp0194069	Fatty acyl-CoA reductase 2	Enzyme	Q96K12	Homo sapiens

Human Pathways

Pathways

Name	SMPDB/PathBank

Metabolic Reactions

Reactions

Reaction ID	Precursor	Product	Enzyme	Data Source	Reference
MMDBr0002129	Sphinganine 1-phosphate	O-Phosphoethanolamine	sphingosine-1-phosphate lyase 1	VMH	11018465 14570870
MMDBr0002586	O-Phosphoethanolamine	Sphinganine 1-phosphate	sphingosine-1-phosphate lyase 1	VMH	11018465 2061324 5432798
MMDBr0002969	Hexadecenal	Palmitaldehyde	Not Available	VMH	30371894
MMDBr0009127	Sphinganine 1-phosphate	O-Phosphoethanolamine	Not Available	VMH	30371894

Health Effects and Bioactivity

Health Outcome/Bioactivity	Metabolite Response/Effect	Evidence Type	Host and Biospecimen	Data Source	Reference

Microbial Sources

Superkingdom/Kingdom	Phylum	Total species	Hosts and Body Sites	Microbial Links
Eukaryota/Fungi	Ascomycota	2	Human feces; Human saliva	Unknown
Bacteria	Proteobacteria	4	Human

Exposure Sources

Source Type	Activity	Data Source	Reference
Drugs	Antimicrobial	U.S. Environmental Protection Agency	CompTox
Cosmetics	Not Available	U.S. Environmental Protection Agency	CompTox
Domestics	Not Available	U.S. Environmental Protection Agency	CompTox

Host Biospecimen and Location

Host and Biospecimen	Status	Mean	Std	Min	Max	Units	Age	Sex	Health Condition	Data Source	Reference
Human Feces	Detected but not Quantified									HMDB

External Links

HMDB ID

HMDB0001551

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

References

Synthesis Reference

Not Available

General References

Noronha A, Modamio J, Jarosz Y, Guerard E, Sompairac N, Preciat G, Danielsdottir AD, Krecke M, Merten D, Haraldsdottir HS, Heinken A, Heirendt L, Magnusdottir S, Ravcheev DA, Sahoo S, Gawron P, Friscioni L, Garcia B, Prendergast M, Puente A, Rodrigues M, Roy A, Rouquaya M, Wiltgen L, Zagare A, John E, Krueger M, Kuperstein I, Zinovyev A, Schneider R, Fleming RMT, Thiele I: The Virtual Metabolic Human database: integrating human and gut microbiome metabolism with nutrition and disease. Nucleic Acids Res. 2019 Jan 8;47(D1):D614-D624. doi: 10.1093/nar/gky992. [PubMed:30371894 ]
Wishart DS, Li C, Marcu A, Badran H, Pon A, Budinski Z, Patron J, Lipton D, Cao X, Oler E, Li K, Paccoud M, Hong C, Guo AC, Chan C, Wei W, Ramirez-Gaona M: PathBank: a comprehensive pathway database for model organisms. Nucleic Acids Res. 2020 Jan 8;48(D1):D470-D478. doi: 10.1093/nar/gkz861. [PubMed:31602464 ]
Bansal P, Morgat A, Axelsen KB, Muthukrishnan V, Coudert E, Aimo L, Hyka-Nouspikel N, Gasteiger E, Kerhornou A, Neto TB, Pozzato M, Blatter MC, Ignatchenko A, Redaschi N, Bridge A: Rhea, the reaction knowledgebase in 2022. Nucleic Acids Res. 2022 Jan 7;50(D1):D693-D700. doi: 10.1093/nar/gkab1016. [PubMed:34755880 ]

Showing metabocard for Palmitaldehyde (MMDBc0032975)

MOL for #<Metabolite:0x000055b2edb6f080>

3D MOL for #<Metabolite:0x000055b2edb6f080>

3D SDF for #<Metabolite:0x000055b2edb6f080>

3D-SDF for #<Metabolite:0x000055b2edb6f080>

PDB for #<Metabolite:0x000055b2edb6f080>

3D PDB for #<Metabolite:0x000055b2edb6f080>

SMILES for #<Metabolite:0x000055b2edb6f080>

INCHI for #<Metabolite:0x000055b2edb6f080>

Structure for #<Metabolite:0x000055b2edb6f080>

3D Structure for #<Metabolite:0x000055b2edb6f080>