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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2012-09-11 17:40:50 UTC

Update Date

2022-03-07 02:52:49 UTC

HMDB ID

HMDB0031078

Secondary Accession Numbers

HMDB31078

Metabolite Identification

Common Name

Pentadecanal

Description

Pentadecanal 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, pentadecanal is considered to be a fatty aldehyde. Based on a literature review a significant number of articles have been published on Pentadecanal.

Structure

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

HMDB0031078
     RDKit          3D
Pentadecanal
 46 45  0  0  0  0  0  0  0  0999 V2000
    6.5619    1.0189   -0.2678 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3544    0.5674   -1.0290 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9803   -0.8611   -0.7702 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6612   -1.1637    0.6561 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5124   -0.3745    1.2095 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2414   -0.6441    0.4237 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1280    0.1792    1.0327 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1830   -0.0295    0.3073 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2210    0.8224    0.9791 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5848    0.7012    0.3422 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1270   -0.6856    0.3687 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4843   -0.6954   -0.2963 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4970    0.1885    0.3596 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8011    0.0881   -0.3827 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6789    0.5131   -1.8033 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6412    0.4742   -2.5489 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3031    1.5265    0.6839 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2929    0.1866   -0.1191 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0948    1.7772   -0.8793 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5934    0.6450   -2.1186 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5208    1.2753   -0.8576 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1871   -1.1656   -1.4518 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8822   -1.4789   -1.0351 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3869   -2.2376    0.7174 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5546   -1.0401    1.3011 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3667   -0.6856    2.2611 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6720    0.7108    1.2092 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9784   -1.7102    0.5405 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3343   -0.3539   -0.6312 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0487   -0.0389    2.1136 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3843    1.2562    0.9505 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4538   -1.1044    0.3125 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0151    0.2885   -0.7475 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9094    1.8799    0.9020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2407    0.5790    2.0568 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5934    1.0960   -0.6717 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2625    1.3376    0.9821 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4945   -1.3945   -0.2213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2735   -1.0816    1.3987 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3790   -0.3533   -1.3658 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8763   -1.7421   -0.3950 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6370   -0.1487    1.3979 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1592    1.2466    0.2980 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1802   -0.9572   -0.3236 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5967    0.7217    0.0714 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7503    0.8666   -2.2231 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  2  0
  1 17  1  0
  1 18  1  0
  1 19  1  0
  2 20  1  0
  2 21  1  0
  3 22  1  0
  3 23  1  0
  4 24  1  0
  4 25  1  0
  5 26  1  0
  5 27  1  0
  6 28  1  0
  6 29  1  0
  7 30  1  0
  7 31  1  0
  8 32  1  0
  8 33  1  0
  9 34  1  0
  9 35  1  0
 10 36  1  0
 10 37  1  0
 11 38  1  0
 11 39  1  0
 12 40  1  0
 12 41  1  0
 13 42  1  0
 13 43  1  0
 14 44  1  0
 14 45  1  0
 15 46  1  0
M  END

  Mrv0541 02241215092D          

 16 15  0  0  0  0            999 V2000
   15.9987    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2842    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5697    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8552    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1408    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4263    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7118    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9974    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2829    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5684    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8539    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1395    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4250    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7105    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9961    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9987    5.5243    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
  1 16  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0031078

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCCCCCCCCCCC=O

> <INCHI_IDENTIFIER>
InChI=1S/C15H30O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16/h15H,2-14H2,1H3

> <INCHI_KEY>
XGQJZNCFDLXSIJ-UHFFFAOYSA-N

> <FORMULA>
C15H30O

> <MOLECULAR_WEIGHT>
226.3981

> <EXACT_MASS>
226.229665582

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
31.273137476732636

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
pentadecanal

> <ALOGPS_LOGP>
6.67

> <JCHEM_LOGP>
5.6533978603333335

> <ALOGPS_LOGS>
-6.37

> <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>
71.5572

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.72e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
pentadecanal

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0031078
     RDKit          3D
Pentadecanal
 46 45  0  0  0  0  0  0  0  0999 V2000
    6.5619    1.0189   -0.2678 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3544    0.5674   -1.0290 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9803   -0.8611   -0.7702 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6612   -1.1637    0.6561 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5124   -0.3745    1.2095 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2414   -0.6441    0.4237 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1280    0.1792    1.0327 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1830   -0.0295    0.3073 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2210    0.8224    0.9791 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5848    0.7012    0.3422 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1270   -0.6856    0.3687 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4843   -0.6954   -0.2963 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4970    0.1885    0.3596 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8011    0.0881   -0.3827 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6789    0.5131   -1.8033 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6412    0.4742   -2.5489 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3031    1.5265    0.6839 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2929    0.1866   -0.1191 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0948    1.7772   -0.8793 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5934    0.6450   -2.1186 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5208    1.2753   -0.8576 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1871   -1.1656   -1.4518 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8822   -1.4789   -1.0351 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3869   -2.2376    0.7174 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5546   -1.0401    1.3011 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3667   -0.6856    2.2611 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6720    0.7108    1.2092 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9784   -1.7102    0.5405 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3343   -0.3539   -0.6312 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0487   -0.0389    2.1136 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3843    1.2562    0.9505 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4538   -1.1044    0.3125 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0151    0.2885   -0.7475 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9094    1.8799    0.9020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2407    0.5790    2.0568 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5934    1.0960   -0.6717 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2625    1.3376    0.9821 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4945   -1.3945   -0.2213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2735   -1.0816    1.3987 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3790   -0.3533   -1.3658 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8763   -1.7421   -0.3950 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6370   -0.1487    1.3979 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1592    1.2466    0.2980 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1802   -0.9572   -0.3236 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5967    0.7217    0.0714 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7503    0.8666   -2.2231 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  2  0
  1 17  1  0
  1 18  1  0
  1 19  1  0
  2 20  1  0
  2 21  1  0
  3 22  1  0
  3 23  1  0
  4 24  1  0
  4 25  1  0
  5 26  1  0
  5 27  1  0
  6 28  1  0
  6 29  1  0
  7 30  1  0
  7 31  1  0
  8 32  1  0
  8 33  1  0
  9 34  1  0
  9 35  1  0
 10 36  1  0
 10 37  1  0
 11 38  1  0
 11 39  1  0
 12 40  1  0
 12 41  1  0
 13 42  1  0
 13 43  1  0
 14 44  1  0
 14 45  1  0
 15 46  1  0
M  END

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0      29.864   8.772   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      28.531   8.002   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      27.197   8.772   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      25.863   8.002   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      24.529   8.772   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      23.196   8.002   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      21.862   8.772   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      20.528   8.002   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      19.195   8.772   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      17.861   8.002   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      16.527   8.772   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      15.194   8.002   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      13.860   8.772   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      12.526   8.002   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      11.193   8.772   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      29.864  10.312   0.000  0.00  0.00           O+0
CONECT    1    2   16                                                       
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                                                            
CONECT   16    1                                                            
MASTER        0    0    0    0    0    0    0    0   16    0   30    0
END

COMPND    HMDB0031078
HETATM    1  C1  UNL     1       6.562   1.019  -0.268  1.00  0.00           C  
HETATM    2  C2  UNL     1       5.354   0.567  -1.029  1.00  0.00           C  
HETATM    3  C3  UNL     1       4.980  -0.861  -0.770  1.00  0.00           C  
HETATM    4  C4  UNL     1       4.661  -1.164   0.656  1.00  0.00           C  
HETATM    5  C5  UNL     1       3.512  -0.375   1.210  1.00  0.00           C  
HETATM    6  C6  UNL     1       2.241  -0.644   0.424  1.00  0.00           C  
HETATM    7  C7  UNL     1       1.128   0.179   1.033  1.00  0.00           C  
HETATM    8  C8  UNL     1      -0.183  -0.029   0.307  1.00  0.00           C  
HETATM    9  C9  UNL     1      -1.221   0.822   0.979  1.00  0.00           C  
HETATM   10  C10 UNL     1      -2.585   0.701   0.342  1.00  0.00           C  
HETATM   11  C11 UNL     1      -3.127  -0.686   0.369  1.00  0.00           C  
HETATM   12  C12 UNL     1      -4.484  -0.695  -0.296  1.00  0.00           C  
HETATM   13  C13 UNL     1      -5.497   0.188   0.360  1.00  0.00           C  
HETATM   14  C14 UNL     1      -6.801   0.088  -0.383  1.00  0.00           C  
HETATM   15  C15 UNL     1      -6.679   0.513  -1.803  1.00  0.00           C  
HETATM   16  O1  UNL     1      -7.641   0.474  -2.549  1.00  0.00           O  
HETATM   17  H1  UNL     1       6.303   1.527   0.684  1.00  0.00           H  
HETATM   18  H2  UNL     1       7.293   0.187  -0.119  1.00  0.00           H  
HETATM   19  H3  UNL     1       7.095   1.777  -0.879  1.00  0.00           H  
HETATM   20  H4  UNL     1       5.593   0.645  -2.119  1.00  0.00           H  
HETATM   21  H5  UNL     1       4.521   1.275  -0.858  1.00  0.00           H  
HETATM   22  H6  UNL     1       4.187  -1.166  -1.452  1.00  0.00           H  
HETATM   23  H7  UNL     1       5.882  -1.479  -1.035  1.00  0.00           H  
HETATM   24  H8  UNL     1       4.387  -2.238   0.717  1.00  0.00           H  
HETATM   25  H9  UNL     1       5.555  -1.040   1.301  1.00  0.00           H  
HETATM   26  H10 UNL     1       3.367  -0.686   2.261  1.00  0.00           H  
HETATM   27  H11 UNL     1       3.672   0.711   1.209  1.00  0.00           H  
HETATM   28  H12 UNL     1       1.978  -1.710   0.540  1.00  0.00           H  
HETATM   29  H13 UNL     1       2.334  -0.354  -0.631  1.00  0.00           H  
HETATM   30  H14 UNL     1       1.049  -0.039   2.114  1.00  0.00           H  
HETATM   31  H15 UNL     1       1.384   1.256   0.950  1.00  0.00           H  
HETATM   32  H16 UNL     1      -0.454  -1.104   0.312  1.00  0.00           H  
HETATM   33  H17 UNL     1      -0.015   0.289  -0.747  1.00  0.00           H  
HETATM   34  H18 UNL     1      -0.909   1.880   0.902  1.00  0.00           H  
HETATM   35  H19 UNL     1      -1.241   0.579   2.057  1.00  0.00           H  
HETATM   36  H20 UNL     1      -2.593   1.096  -0.672  1.00  0.00           H  
HETATM   37  H21 UNL     1      -3.262   1.338   0.982  1.00  0.00           H  
HETATM   38  H22 UNL     1      -2.494  -1.394  -0.221  1.00  0.00           H  
HETATM   39  H23 UNL     1      -3.274  -1.082   1.399  1.00  0.00           H  
HETATM   40  H24 UNL     1      -4.379  -0.353  -1.366  1.00  0.00           H  
HETATM   41  H25 UNL     1      -4.876  -1.742  -0.395  1.00  0.00           H  
HETATM   42  H26 UNL     1      -5.637  -0.149   1.398  1.00  0.00           H  
HETATM   43  H27 UNL     1      -5.159   1.247   0.298  1.00  0.00           H  
HETATM   44  H28 UNL     1      -7.180  -0.957  -0.324  1.00  0.00           H  
HETATM   45  H29 UNL     1      -7.597   0.722   0.071  1.00  0.00           H  
HETATM   46  H30 UNL     1      -5.750   0.867  -2.223  1.00  0.00           H  
CONECT    1    2   17   18   19
CONECT    2    3   20   21
CONECT    3    4   22   23
CONECT    4    5   24   25
CONECT    5    6   26   27
CONECT    6    7   28   29
CONECT    7    8   30   31
CONECT    8    9   32   33
CONECT    9   10   34   35
CONECT   10   11   36   37
CONECT   11   12   38   39
CONECT   12   13   40   41
CONECT   13   14   42   43
CONECT   14   15   44   45
CONECT   15   16   16   46
END

HMDB0031078
     RDKit          3D
Pentadecanal
 46 45  0  0  0  0  0  0  0  0999 V2000
    6.5619    1.0189   -0.2678 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3544    0.5674   -1.0290 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9803   -0.8611   -0.7702 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6612   -1.1637    0.6561 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5124   -0.3745    1.2095 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2414   -0.6441    0.4237 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1280    0.1792    1.0327 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1830   -0.0295    0.3073 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2210    0.8224    0.9791 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5848    0.7012    0.3422 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1270   -0.6856    0.3687 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4843   -0.6954   -0.2963 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4970    0.1885    0.3596 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8011    0.0881   -0.3827 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6789    0.5131   -1.8033 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6412    0.4742   -2.5489 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3031    1.5265    0.6839 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2929    0.1866   -0.1191 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0948    1.7772   -0.8793 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5934    0.6450   -2.1186 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5208    1.2753   -0.8576 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1871   -1.1656   -1.4518 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8822   -1.4789   -1.0351 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3869   -2.2376    0.7174 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5546   -1.0401    1.3011 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3667   -0.6856    2.2611 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6720    0.7108    1.2092 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9784   -1.7102    0.5405 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3343   -0.3539   -0.6312 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0487   -0.0389    2.1136 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3843    1.2562    0.9505 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4538   -1.1044    0.3125 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0151    0.2885   -0.7475 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9094    1.8799    0.9020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2407    0.5790    2.0568 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5934    1.0960   -0.6717 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2625    1.3376    0.9821 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4945   -1.3945   -0.2213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2735   -1.0816    1.3987 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3790   -0.3533   -1.3658 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8763   -1.7421   -0.3950 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6370   -0.1487    1.3979 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1592    1.2466    0.2980 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1802   -0.9572   -0.3236 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5967    0.7217    0.0714 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7503    0.8666   -2.2231 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  2  0
  1 17  1  0
  1 18  1  0
  1 19  1  0
  2 20  1  0
  2 21  1  0
  3 22  1  0
  3 23  1  0
  4 24  1  0
  4 25  1  0
  5 26  1  0
  5 27  1  0
  6 28  1  0
  6 29  1  0
  7 30  1  0
  7 31  1  0
  8 32  1  0
  8 33  1  0
  9 34  1  0
  9 35  1  0
 10 36  1  0
 10 37  1  0
 11 38  1  0
 11 39  1  0
 12 40  1  0
 12 41  1  0
 13 42  1  0
 13 43  1  0
 14 44  1  0
 14 45  1  0
 15 46  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
1-Pentadecanal	ChEBI
N-Pentadecanal	ChEBI

Chemical Formula

C₁₅H₃₀O

Average Molecular Weight

226.3981

Monoisotopic Molecular Weight

226.229665582

IUPAC Name

pentadecanal

Traditional Name

pentadecanal

CAS Registry Number

2765-11-9

SMILES

CCCCCCCCCCCCCCC=O

InChI Identifier

InChI=1S/C15H30O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16/h15H,2-14H2,1H3

InChI Key

XGQJZNCFDLXSIJ-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:17302 )
2,3-saturated fatty aldehyde (CHEBI:17302 )
Fatty aldehydes (C01948 )
Fatty aldehydes (LMFA06000083 )
a small molecule (CPD-388 )

Ontology

Cellular substructure

Excreta

Biofluid or Excreta

Feces (PMID: 19167006)
Breath (PMID: 21749985)
Urine (HMDB: HMDB0031078)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0031078)

Source

Endogenous

Endogenous (HMDB: HMDB0031078)

Plant

Plant (HMDB: HMDB0031078)

Animal

Animal (HMDB: HMDB0031078)

Exogenous

Food

Food (HMDB: HMDB0031078)

Vegetable

Cabbage

Cauliflower (FooDB: FOOD00031)

Herb and spice

Herb

Coriander (FooDB: FOOD00061)

Herbs and Spices (FooDB: FOOD00866)

Gourd

Cucumber (FooDB: FOOD00065)

Fruit

Citrus

Lemon (FooDB: FOOD00054)
Citrus (FooDB: FOOD00859)

Berry

Evergreen blackberry (FooDB: FOOD00901)
Blackberry (FooDB: FOOD00906)

Exogenous (HMDB: HMDB0031078)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid Peroxidation (HMDB: HMDB0031078)

Biochemical pathway

Metabolic pathway

Fatty Acid Metabolism (HMDB: HMDB0031078)

Asthma (HMDB: HMDB0031078)

Cellular process

Cell signaling (HMDB: HMDB0031078)

Biochemical process

Lipid transport (HMDB: HMDB0031078)

Role

Biological role

Energy source (HMDB: HMDB0031078)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0031078)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	24 - 25 °C	Not Available
Boiling Point	284.00 to 286.00 °C. @ 760.00 mm Hg	The Good Scents Company Information System
Water Solubility	0.16 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	6.518 (est)	The Good Scents Company Information System

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	9.7e-05 g/L	ALOGPS
logP	6.67	ALOGPS
logP	5.65	ChemAxon
logS	-6.4	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	13	ChemAxon
Refractivity	71.56 m³·mol⁻¹	ChemAxon
Polarizability	31.27 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]+	159.791	31661259
DarkChem	[M-H]-	159.042	31661259
DeepCCS	[M+H]+	163.396	30932474
DeepCCS	[M-H]-	159.416	30932474
DeepCCS	[M-2H]-	197.025	30932474
DeepCCS	[M+Na]+	172.678	30932474
AllCCS	[M+H]+	163.7	32859911
AllCCS	[M+H-H2O]+	160.3	32859911
AllCCS	[M+NH4]+	166.8	32859911
AllCCS	[M+Na]+	167.7	32859911
AllCCS	[M-H]-	164.7	32859911
AllCCS	[M+Na-2H]-	165.9	32859911
AllCCS	[M+HCOO]-	167.4	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Pentadecanal	CCCCCCCCCCCCCCC=O	2038.4	Standard polar	33892256
Pentadecanal	CCCCCCCCCCCCCCC=O	1691.4	Standard non polar	33892256
Pentadecanal	CCCCCCCCCCCCCCC=O	1721.0	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Pentadecanal,1TMS,isomer #1	CCCCCCCCCCCCCC=CO[Si](C)(C)C	1916.2	Semi standard non polar	33892256
Pentadecanal,1TMS,isomer #1	CCCCCCCCCCCCCC=CO[Si](C)(C)C	1853.0	Standard non polar	33892256
Pentadecanal,1TBDMS,isomer #1	CCCCCCCCCCCCCC=CO[Si](C)(C)C(C)(C)C	2140.9	Semi standard non polar	33892256
Pentadecanal,1TBDMS,isomer #1	CCCCCCCCCCCCCC=CO[Si](C)(C)C(C)(C)C	2041.7	Standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Experimental GC-MS	GC-MS Spectrum - Pentadecanal EI-B (Non-derivatized)	splash10-05uu-9000000000-b2ee652bfbf3222f20b9	2017-09-12	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - Pentadecanal EI-B (Non-derivatized)	splash10-05uu-9000000000-b2ee652bfbf3222f20b9	2018-05-18	HMDB team, MONA, MassBank	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Pentadecanal GC-MS (Non-derivatized) - 70eV, Positive	splash10-004r-8900000000-aecb8493ae6004bd9709	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Pentadecanal GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Pentadecanal 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 - Pentadecanal 10V, Positive-QTOF	splash10-004i-1190000000-4e64407418c6e05a8d0d	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pentadecanal 20V, Positive-QTOF	splash10-056r-9850000000-4c68b60c8849c0ddc0a7	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pentadecanal 40V, Positive-QTOF	splash10-052f-9300000000-78f8d22ef040426f881a	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pentadecanal 10V, Negative-QTOF	splash10-004i-0090000000-bc37d7fd5eb3be86c144	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pentadecanal 20V, Negative-QTOF	splash10-004i-2190000000-eeb92cbefe34d0e55d58	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pentadecanal 40V, Negative-QTOF	splash10-0006-9110000000-3aea97d3f14169a3bf74	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pentadecanal 10V, Negative-QTOF	splash10-004i-0090000000-1c21d2d9b2ba3e5cdf94	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pentadecanal 20V, Negative-QTOF	splash10-004i-0090000000-6a6a96add8b4ea250167	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pentadecanal 40V, Negative-QTOF	splash10-054o-9410000000-d2477fe8756e06b04529	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pentadecanal 10V, Positive-QTOF	splash10-056r-9140000000-1bea8f6351bc3c7d428c	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pentadecanal 20V, Positive-QTOF	splash10-0api-9000000000-64a75f1e1dbe40271948	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pentadecanal 40V, Positive-QTOF	splash10-0a4l-9000000000-91da69d1c0edc61ca1d8	2021-09-24	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Extracellular
Membrane

Biospecimen Locations

Breath
Feces

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Feces	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Both	Normal	19167006	details
Feces	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Both	Normal	24922509	details
Feces	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Not Specified	Normal	21494609	details

Abnormal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Breath	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Both	Asthma	21749985	details
Feces	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Both	Immunoglobulin A nephropathy (IgAN) non progressor	24922509	details
Feces	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Both	Immunoglobulin A nephropathy (IgAN) progressor	24922509	details

Associated Disorders and Diseases

Disease References

Asthma
Ibrahim B, Basanta M, Cadden P, Singh D, Douce D, Woodcock A, Fowler SJ: Non-invasive phenotyping using exhaled volatile organic compounds in asthma. Thorax. 2011 Sep;66(9):804-9. doi: 10.1136/thx.2010.156695. Epub 2011 Jul 11. [PubMed:21749985 ]

Associated OMIM IDs

600807 (Asthma)

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

KNApSAcK ID

Chemspider ID

KEGG Compound ID

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

17697

PDB ID

Not Available

ChEBI ID

17302

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1419491

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487 ]
Watson AD: Thematic review series: systems biology approaches to metabolic and cardiovascular disorders. Lipidomics: a global approach to lipid analysis in biological systems. J Lipid Res. 2006 Oct;47(10):2101-11. Epub 2006 Aug 10. [PubMed:16902246 ]
Sethi JK, Vidal-Puig AJ: Thematic review series: adipocyte biology. Adipose tissue function and plasticity orchestrate nutritional adaptation. J Lipid Res. 2007 Jun;48(6):1253-62. Epub 2007 Mar 20. [PubMed:17374880 ]
Lingwood D, Simons K: Lipid rafts as a membrane-organizing principle. Science. 2010 Jan 1;327(5961):46-50. doi: 10.1126/science.1174621. [PubMed:20044567 ]
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Showing metabocard for Pentadecanal (HMDB0031078)

MOL for HMDB0031078 (Pentadecanal)

3D MOL for HMDB0031078 (Pentadecanal)

3D SDF for HMDB0031078 (Pentadecanal)

3D-SDF for HMDB0031078 (Pentadecanal)

PDB for HMDB0031078 (Pentadecanal)

3D PDB for HMDB0031078 (Pentadecanal)

SMILES for HMDB0031078 (Pentadecanal)

INCHI for HMDB0031078 (Pentadecanal)

Structure for HMDB0031078 (Pentadecanal)

3D Structure for HMDB0031078 (Pentadecanal)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra