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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:49:46 UTC

Update Date

2022-03-07 02:53:21 UTC

HMDB ID

HMDB0032432

Secondary Accession Numbers

HMDB32432

Metabolite Identification

Common Name

12-Methyltridecanal

Description

12-Methyltridecanal 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, 12-methyltridecanal is considered to be a fatty aldehyde. Based on a literature review a small amount of articles have been published on 12-Methyltridecanal.

Structure

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

HMDB0032432
     RDKit          3D
12-Methyltridecanal
 43 42  0  0  0  0  0  0  0  0999 V2000
   -4.4280   -1.2815   -0.3055 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0056   -0.1369    0.4683 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4760    0.0049    0.0523 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3527    1.1836    0.2779 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9368    1.3395    0.6766 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9866    0.4573   -0.0307 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5428    0.7598    0.4161 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3579   -0.1998   -0.3672 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7564    0.0821    0.0602 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8079   -0.7529   -0.5881 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1524   -0.2968   -0.0025 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2979   -1.0643   -0.5759 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5668   -0.5441    0.0630 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8088    0.8811   -0.1714 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2241    1.7384    0.4642 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8843   -2.0235    0.3007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8353   -0.9557   -1.1574 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2824   -1.8798   -0.7857 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0086   -0.4148    1.5776 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5866    0.8848   -0.6047 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8116   -0.8912   -0.4887 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1122    0.1766    0.9473 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3897    1.4198   -0.8308 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0003    2.0120    0.7426 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8908    1.0335    1.7799 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6145    2.4204    0.6668 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0981   -0.6168    0.3021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9915    0.5569   -1.1246 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2665    1.7897    0.1119 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4374    0.6049    1.4927 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2611    0.0198   -1.4394 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0142   -1.2223   -0.1588 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8389   -0.0837    1.1680 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9805    1.1424   -0.1448 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8117   -0.6814   -1.6878 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7261   -1.8360   -0.3371 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0894   -0.5393    1.0796 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1984    0.7910   -0.2079 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3424   -1.0420   -1.6731 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1675   -2.1276   -0.2869 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4133   -1.1339   -0.3960 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6050   -0.7878    1.1370 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5174    1.2136   -0.9194 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  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  2  0
  1 16  1  0
  1 17  1  0
  1 18  1  0
  2 19  1  0
  3 20  1  0
  3 21  1  0
  3 22  1  0
  4 23  1  0
  4 24  1  0
  5 25  1  0
  5 26  1  0
  6 27  1  0
  6 28  1  0
  7 29  1  0
  7 30  1  0
  8 31  1  0
  8 32  1  0
  9 33  1  0
  9 34  1  0
 10 35  1  0
 10 36  1  0
 11 37  1  0
 11 38  1  0
 12 39  1  0
 12 40  1  0
 13 41  1  0
 13 42  1  0
 14 43  1  0
M  END


  Mrv0541 05061306312D          

 15 14  0  0  0  0            999 V2000
   -0.6039    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1105    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3974    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6829    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1118    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9684    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8263    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2539    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5408    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2552    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9697    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1105    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6842    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  1  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  7  5  1  0  0  0  0
  8  6  1  0  0  0  0
  9  7  1  0  0  0  0
 10  8  1  0  0  0  0
 11  9  1  0  0  0  0
 12 10  1  0  0  0  0
 13 11  1  0  0  0  0
 14  1  1  0  0  0  0
 14  2  1  0  0  0  0
 14 12  1  0  0  0  0
 15 13  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0032432

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(C)CCCCCCCCCCC=O

> <INCHI_IDENTIFIER>
InChI=1S/C14H28O/c1-14(2)12-10-8-6-4-3-5-7-9-11-13-15/h13-14H,3-12H2,1-2H3

> <INCHI_KEY>
OQWNKUAZQSLNSR-UHFFFAOYSA-N

> <FORMULA>
C14H28O

> <MOLECULAR_WEIGHT>
212.3715

> <EXACT_MASS>
212.214015518

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
28.840168910904072

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
12-methyltridecanal

> <ALOGPS_LOGP>
6.14

> <JCHEM_LOGP>
5.051279626666668

> <ALOGPS_LOGS>
-6.00

> <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>
66.90379999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.11e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
12-methyltridecanal

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0032432
     RDKit          3D
12-Methyltridecanal
 43 42  0  0  0  0  0  0  0  0999 V2000
   -4.4280   -1.2815   -0.3055 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0056   -0.1369    0.4683 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4760    0.0049    0.0523 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3527    1.1836    0.2779 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9368    1.3395    0.6766 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9866    0.4573   -0.0307 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5428    0.7598    0.4161 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3579   -0.1998   -0.3672 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7564    0.0821    0.0602 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8079   -0.7529   -0.5881 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1524   -0.2968   -0.0025 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2979   -1.0643   -0.5759 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5668   -0.5441    0.0630 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8088    0.8811   -0.1714 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2241    1.7384    0.4642 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8843   -2.0235    0.3007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8353   -0.9557   -1.1574 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2824   -1.8798   -0.7857 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0086   -0.4148    1.5776 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5866    0.8848   -0.6047 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8116   -0.8912   -0.4887 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1122    0.1766    0.9473 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3897    1.4198   -0.8308 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0003    2.0120    0.7426 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8908    1.0335    1.7799 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6145    2.4204    0.6668 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0981   -0.6168    0.3021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9915    0.5569   -1.1246 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2665    1.7897    0.1119 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4374    0.6049    1.4927 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2611    0.0198   -1.4394 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0142   -1.2223   -0.1588 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8389   -0.0837    1.1680 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9805    1.1424   -0.1448 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8117   -0.6814   -1.6878 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7261   -1.8360   -0.3371 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0894   -0.5393    1.0796 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1984    0.7910   -0.2079 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3424   -1.0420   -1.6731 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1675   -2.1276   -0.2869 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4133   -1.1339   -0.3960 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6050   -0.7878    1.1370 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5174    1.2136   -0.9194 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  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  2  0
  1 16  1  0
  1 17  1  0
  1 18  1  0
  2 19  1  0
  3 20  1  0
  3 21  1  0
  3 22  1  0
  4 23  1  0
  4 24  1  0
  5 25  1  0
  5 26  1  0
  6 27  1  0
  6 28  1  0
  7 29  1  0
  7 30  1  0
  8 31  1  0
  8 32  1  0
  9 33  1  0
  9 34  1  0
 10 35  1  0
 10 36  1  0
 11 37  1  0
 11 38  1  0
 12 39  1  0
 12 40  1  0
 13 41  1  0
 13 42  1  0
 14 43  1  0
M  END

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0      -1.127   0.000   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.206   2.310   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       8.208   0.770   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       6.875   0.000   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       9.542   0.000   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.541   0.770   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      10.876   0.770   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.207   0.000   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      12.209   0.000   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.874   0.770   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      13.543   0.770   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.540   0.000   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      14.877   0.000   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.206   0.770   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      16.211   0.770   0.000  0.00  0.00           O+0
CONECT    1   14                                                            
CONECT    2   14                                                            
CONECT    3    4    5                                                       
CONECT    4    3    6                                                       
CONECT    5    3    7                                                       
CONECT    6    4    8                                                       
CONECT    7    5    9                                                       
CONECT    8    6   10                                                       
CONECT    9    7   11                                                       
CONECT   10    8   12                                                       
CONECT   11    9   13                                                       
CONECT   12   10   14                                                       
CONECT   13   11   15                                                       
CONECT   14    1    2   12                                                  
CONECT   15   13                                                            
MASTER        0    0    0    0    0    0    0    0   15    0   28    0
END

COMPND    HMDB0032432
HETATM    1  C1  UNL     1      -4.428  -1.281  -0.305  1.00  0.00           C  
HETATM    2  C2  UNL     1      -5.006  -0.137   0.468  1.00  0.00           C  
HETATM    3  C3  UNL     1      -6.476   0.005   0.052  1.00  0.00           C  
HETATM    4  C4  UNL     1      -4.353   1.184   0.278  1.00  0.00           C  
HETATM    5  C5  UNL     1      -2.937   1.340   0.677  1.00  0.00           C  
HETATM    6  C6  UNL     1      -1.987   0.457  -0.031  1.00  0.00           C  
HETATM    7  C7  UNL     1      -0.543   0.760   0.416  1.00  0.00           C  
HETATM    8  C8  UNL     1       0.358  -0.200  -0.367  1.00  0.00           C  
HETATM    9  C9  UNL     1       1.756   0.082   0.060  1.00  0.00           C  
HETATM   10  C10 UNL     1       2.808  -0.753  -0.588  1.00  0.00           C  
HETATM   11  C11 UNL     1       4.152  -0.297  -0.002  1.00  0.00           C  
HETATM   12  C12 UNL     1       5.298  -1.064  -0.576  1.00  0.00           C  
HETATM   13  C13 UNL     1       6.567  -0.544   0.063  1.00  0.00           C  
HETATM   14  C14 UNL     1       6.809   0.881  -0.171  1.00  0.00           C  
HETATM   15  O1  UNL     1       6.224   1.738   0.464  1.00  0.00           O  
HETATM   16  H1  UNL     1      -3.884  -2.023   0.301  1.00  0.00           H  
HETATM   17  H2  UNL     1      -3.835  -0.956  -1.157  1.00  0.00           H  
HETATM   18  H3  UNL     1      -5.282  -1.880  -0.786  1.00  0.00           H  
HETATM   19  H4  UNL     1      -5.009  -0.415   1.578  1.00  0.00           H  
HETATM   20  H5  UNL     1      -6.587   0.885  -0.605  1.00  0.00           H  
HETATM   21  H6  UNL     1      -6.812  -0.891  -0.489  1.00  0.00           H  
HETATM   22  H7  UNL     1      -7.112   0.177   0.947  1.00  0.00           H  
HETATM   23  H8  UNL     1      -4.390   1.420  -0.831  1.00  0.00           H  
HETATM   24  H9  UNL     1      -5.000   2.012   0.743  1.00  0.00           H  
HETATM   25  H10 UNL     1      -2.891   1.033   1.780  1.00  0.00           H  
HETATM   26  H11 UNL     1      -2.614   2.420   0.667  1.00  0.00           H  
HETATM   27  H12 UNL     1      -2.098  -0.617   0.302  1.00  0.00           H  
HETATM   28  H13 UNL     1      -1.991   0.557  -1.125  1.00  0.00           H  
HETATM   29  H14 UNL     1      -0.266   1.790   0.112  1.00  0.00           H  
HETATM   30  H15 UNL     1      -0.437   0.605   1.493  1.00  0.00           H  
HETATM   31  H16 UNL     1       0.261   0.020  -1.439  1.00  0.00           H  
HETATM   32  H17 UNL     1       0.014  -1.222  -0.159  1.00  0.00           H  
HETATM   33  H18 UNL     1       1.839  -0.084   1.168  1.00  0.00           H  
HETATM   34  H19 UNL     1       1.981   1.142  -0.145  1.00  0.00           H  
HETATM   35  H20 UNL     1       2.812  -0.681  -1.688  1.00  0.00           H  
HETATM   36  H21 UNL     1       2.726  -1.836  -0.337  1.00  0.00           H  
HETATM   37  H22 UNL     1       4.089  -0.539   1.080  1.00  0.00           H  
HETATM   38  H23 UNL     1       4.198   0.791  -0.208  1.00  0.00           H  
HETATM   39  H24 UNL     1       5.342  -1.042  -1.673  1.00  0.00           H  
HETATM   40  H25 UNL     1       5.168  -2.128  -0.287  1.00  0.00           H  
HETATM   41  H26 UNL     1       7.413  -1.134  -0.396  1.00  0.00           H  
HETATM   42  H27 UNL     1       6.605  -0.788   1.137  1.00  0.00           H  
HETATM   43  H28 UNL     1       7.517   1.214  -0.919  1.00  0.00           H  
CONECT    1    2   16   17   18
CONECT    2    3    4   19
CONECT    3   20   21   22
CONECT    4    5   23   24
CONECT    5    6   25   26
CONECT    6    7   27   28
CONECT    7    8   29   30
CONECT    8    9   31   32
CONECT    9   10   33   34
CONECT   10   11   35   36
CONECT   11   12   37   38
CONECT   12   13   39   40
CONECT   13   14   41   42
CONECT   14   15   15   43
END

HMDB0032432
     RDKit          3D
12-Methyltridecanal
 43 42  0  0  0  0  0  0  0  0999 V2000
   -4.4280   -1.2815   -0.3055 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0056   -0.1369    0.4683 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4760    0.0049    0.0523 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3527    1.1836    0.2779 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9368    1.3395    0.6766 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9866    0.4573   -0.0307 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5428    0.7598    0.4161 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3579   -0.1998   -0.3672 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7564    0.0821    0.0602 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8079   -0.7529   -0.5881 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1524   -0.2968   -0.0025 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2979   -1.0643   -0.5759 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5668   -0.5441    0.0630 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8088    0.8811   -0.1714 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2241    1.7384    0.4642 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8843   -2.0235    0.3007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8353   -0.9557   -1.1574 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2824   -1.8798   -0.7857 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0086   -0.4148    1.5776 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5866    0.8848   -0.6047 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8116   -0.8912   -0.4887 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1122    0.1766    0.9473 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3897    1.4198   -0.8308 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0003    2.0120    0.7426 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8908    1.0335    1.7799 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6145    2.4204    0.6668 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0981   -0.6168    0.3021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9915    0.5569   -1.1246 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2665    1.7897    0.1119 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4374    0.6049    1.4927 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2611    0.0198   -1.4394 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0142   -1.2223   -0.1588 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8389   -0.0837    1.1680 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9805    1.1424   -0.1448 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8117   -0.6814   -1.6878 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7261   -1.8360   -0.3371 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0894   -0.5393    1.0796 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1984    0.7910   -0.2079 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3424   -1.0420   -1.6731 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1675   -2.1276   -0.2869 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4133   -1.1339   -0.3960 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6050   -0.7878    1.1370 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5174    1.2136   -0.9194 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  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  2  0
  1 16  1  0
  1 17  1  0
  1 18  1  0
  2 19  1  0
  3 20  1  0
  3 21  1  0
  3 22  1  0
  4 23  1  0
  4 24  1  0
  5 25  1  0
  5 26  1  0
  6 27  1  0
  6 28  1  0
  7 29  1  0
  7 30  1  0
  8 31  1  0
  8 32  1  0
  9 33  1  0
  9 34  1  0
 10 35  1  0
 10 36  1  0
 11 37  1  0
 11 38  1  0
 12 39  1  0
 12 40  1  0
 13 41  1  0
 13 42  1  0
 14 43  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
12-Methyl-tridecanal	HMDB
12-MT Aldehyde	HMDB, MeSH
Isotetradecan-1-al	HMDB

Chemical Formula

C₁₄H₂₈O

Average Molecular Weight

212.3715

Monoisotopic Molecular Weight

212.214015518

IUPAC Name

12-methyltridecanal

Traditional Name

12-methyltridecanal

CAS Registry Number

75853-49-5

SMILES

CC(C)CCCCCCCCCCC=O

InChI Identifier

InChI=1S/C14H28O/c1-14(2)12-10-8-6-4-3-5-7-9-11-13-15/h13-14H,3-12H2,1-2H3

InChI Key

OQWNKUAZQSLNSR-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

Not Available

Ontology

Cytoplasm (HMDB: HMDB0032432)
Cell membrane (HMDB: HMDB0032432)

Biofluid or Excreta

Urine (HMDB: HMDB0032432)

Cellular substructure

Extracellular (HMDB: HMDB0032432)
Membrane (HMDB: HMDB0032432)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0032432)

Source

Endogenous

Endogenous (HMDB: HMDB0032432)

Animal

Animal (HMDB: HMDB0032432)

Exogenous

Food

Food (HMDB: HMDB0032432)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid peroxidation (HMDB: HMDB0032432)

Biochemical process

Fatty acid metabolism (HMDB: HMDB0032432)

Cellular process

Cell signaling (HMDB: HMDB0032432)

Biochemical pathway

Lipid metabolism pathway (HMDB: HMDB0032432)

Role

Biological role

Membrane stabilizer (HMDB: HMDB0032432)

Nutrient

Nutrient (HMDB: HMDB0032432)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0032432)

Emulsifier (HMDB: HMDB0032432)

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.00021 g/L	ALOGPS
logP	6.14	ALOGPS
logP	5.05	ChemAxon
logS	-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	11	ChemAxon
Refractivity	66.9 m³·mol⁻¹	ChemAxon
Polarizability	28.84 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	Yes	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]+	153.611	31661259
DarkChem	[M-H]-	153.204	31661259
DeepCCS	[M+H]+	158.423	30932474
DeepCCS	[M-H]-	155.228	30932474
DeepCCS	[M-2H]-	192.088	30932474
DeepCCS	[M+Na]+	167.751	30932474
AllCCS	[M+H]+	159.3	32859911
AllCCS	[M+H-H2O]+	155.9	32859911
AllCCS	[M+NH4]+	162.6	32859911
AllCCS	[M+Na]+	163.5	32859911
AllCCS	[M-H]-	161.7	32859911
AllCCS	[M+Na-2H]-	163.2	32859911
AllCCS	[M+HCOO]-	164.9	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
12-Methyltridecanal	CC(C)CCCCCCCCCCC=O	1869.5	Standard polar	33892256
12-Methyltridecanal	CC(C)CCCCCCCCCCC=O	1544.9	Standard non polar	33892256
12-Methyltridecanal	CC(C)CCCCCCCCCCC=O	1585.9	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
12-Methyltridecanal,1TMS,isomer #1	CC(C)CCCCCCCCCC=CO[Si](C)(C)C	1768.1	Semi standard non polar	33892256
12-Methyltridecanal,1TMS,isomer #1	CC(C)CCCCCCCCCC=CO[Si](C)(C)C	1725.6	Standard non polar	33892256
12-Methyltridecanal,1TBDMS,isomer #1	CC(C)CCCCCCCCCC=CO[Si](C)(C)C(C)(C)C	1986.3	Semi standard non polar	33892256
12-Methyltridecanal,1TBDMS,isomer #1	CC(C)CCCCCCCCCC=CO[Si](C)(C)C(C)(C)C	1915.1	Standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 12-Methyltridecanal GC-MS (Non-derivatized) - 70eV, Positive	splash10-002f-9700000000-74792163294bae9bfdd7	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 12-Methyltridecanal 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 - 12-Methyltridecanal 10V, Positive-QTOF	splash10-03di-1590000000-a3bd90e3602cfa1db991	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 12-Methyltridecanal 20V, Positive-QTOF	splash10-08fs-9830000000-647310dd78367ec997a8	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 12-Methyltridecanal 40V, Positive-QTOF	splash10-0a4l-9100000000-87d0497525ba1a144be6	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 12-Methyltridecanal 10V, Negative-QTOF	splash10-03di-0090000000-08fc21450b1b8302c5db	2016-08-04	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 12-Methyltridecanal 20V, Negative-QTOF	splash10-03di-2290000000-df3ad7ae5e619a164b02	2016-08-04	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 12-Methyltridecanal 40V, Negative-QTOF	splash10-0006-9200000000-132768f20e35d0b35325	2016-08-04	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 12-Methyltridecanal 10V, Negative-QTOF	splash10-03di-0090000000-15232dd86e1e61afbfd2	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 12-Methyltridecanal 20V, Negative-QTOF	splash10-03di-0190000000-1eb0520c06f6576f020a	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 12-Methyltridecanal 40V, Negative-QTOF	splash10-0006-9610000000-1db6af76a51239fb5b19	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 12-Methyltridecanal 10V, Positive-QTOF	splash10-0a4i-9200000000-b5d12e082539af4f6a02	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 12-Methyltridecanal 20V, Positive-QTOF	splash10-0a4i-9000000000-3fbd0e330df8bdbd8d47	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 12-Methyltridecanal 40V, Positive-QTOF	splash10-0a4l-9000000000-eaf2bee3294599ddcc0c	2021-09-24	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Extracellular
Membrane

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB009877

KNApSAcK ID

Not Available

Chemspider ID

2286111

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

3018619

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

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 ]
(). EAFUS: Everything Added to Food in the United States.. .
Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.

Showing metabocard for 12-Methyltridecanal (HMDB0032432)

MOL for HMDB0032432 (12-Methyltridecanal)

3D MOL for HMDB0032432 (12-Methyltridecanal)

3D SDF for HMDB0032432 (12-Methyltridecanal)

3D-SDF for HMDB0032432 (12-Methyltridecanal)

PDB for HMDB0032432 (12-Methyltridecanal)

3D PDB for HMDB0032432 (12-Methyltridecanal)

SMILES for HMDB0032432 (12-Methyltridecanal)

INCHI for HMDB0032432 (12-Methyltridecanal)

Structure for HMDB0032432 (12-Methyltridecanal)

3D Structure for HMDB0032432 (12-Methyltridecanal)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra