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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 03:16:54 UTC

Update Date

2022-03-07 02:57:05 UTC

HMDB ID

HMDB0041588

Secondary Accession Numbers

HMDB41588

Metabolite Identification

Common Name

2,6,10-Trimethyldodecanoic acid

Description

2,6,10-Trimethyldodecanoic acid belongs to the class of organic compounds known as sesquiterpenoids. These are terpenes with three consecutive isoprene units. Based on a literature review a small amount of articles have been published on 2,6,10-Trimethyldodecanoic acid.

Structure

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

HMDB0041588
     RDKit          3D
2,6,10-Trimethyldodecanoic acid
 47 46  0  0  0  0  0  0  0  0999 V2000
    5.7699   -0.0171    1.9585 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4227   -0.6663    1.8533 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5846    0.1482    0.8924 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1853    0.2282   -0.4832 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1802   -0.4491    0.7612 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4427    0.4345   -0.2104 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0012   -0.0877   -0.4135 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6424    0.8484   -1.3690 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2335    0.8840   -2.6746 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9914    0.5173   -1.9015 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1037    0.3349   -0.9666 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0348   -0.8981   -0.1321 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2551   -0.9652    0.8018 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5200   -0.9918   -0.0049 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2329    0.1197    1.7969 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1794    0.9400    1.8230 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2019    0.2647    2.7051 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0638    0.1526    3.0272 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5486   -0.5961    1.4571 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7732    1.0048    1.5011 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4779   -1.7341    1.5574 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9245   -0.5979    2.8438 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    1.1702    1.3180 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7861   -0.5407   -1.1695 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2877    0.0939   -0.4677 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9798    1.2257   -0.9446 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6672   -0.4403    1.7527 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2343   -1.5013    0.4398 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9387    0.3357   -1.1927 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3765    1.4432    0.1909 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0227   -1.1394   -0.6479 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4938    0.0844    0.5906 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5650    1.9089   -1.0198 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0892    1.5409   -2.5490 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4394   -0.1529   -2.9788 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4299    1.3373   -3.4332 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9393   -0.4225   -2.5465 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3087    1.2932   -2.6767 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0910    1.2632   -0.2825 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1139    0.3600   -1.4996 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1462   -1.0856    0.4105 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1730   -1.8220   -0.8042 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1831   -1.9385    1.3460 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2311   -1.7290    0.4267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0166    0.0137   -0.0340 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3151   -1.3225   -1.0637 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7380    1.1504    2.8370 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
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  2  0
 15 17  1  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
  4 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
  9 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
 14 44  1  0
 14 45  1  0
 14 46  1  0
 17 47  1  0
M  END


  Mrv1652307201900082D          

 17 16  0  0  0  0            999 V2000
    5.4730    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1875    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9020    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9020    4.8099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6164    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3309    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0454    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7599    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7599    4.8099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4743    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1888    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9033    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6177    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6177    4.8099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3322    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0467    3.9849    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3322    2.7474    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
  3  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
  8 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
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0041588

> <DATABASE_NAME>
hmdb

> <SMILES>
CCC(C)CCCC(C)CCCC(C)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C15H30O2/c1-5-12(2)8-6-9-13(3)10-7-11-14(4)15(16)17/h12-14H,5-11H2,1-4H3,(H,16,17)

> <INCHI_KEY>
QSRPPMDQXUXZAD-UHFFFAOYSA-N

> <FORMULA>
C15H30O2

> <MOLECULAR_WEIGHT>
242.403

> <EXACT_MASS>
242.224580206

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
47

> <JCHEM_AVERAGE_POLARIZABILITY>
30.83721739338094

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2,6,10-trimethyldodecanoic acid

> <ALOGPS_LOGP>
5.76

> <JCHEM_LOGP>
5.5953325886666665

> <ALOGPS_LOGS>
-5.25

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.999793865317857

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
72.35129999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.35e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2,6,10-trimethyldodecanoic acid

> <JCHEM_VEBER_RULE>
1

$$$$

HMDB0041588
     RDKit          3D
2,6,10-Trimethyldodecanoic acid
 47 46  0  0  0  0  0  0  0  0999 V2000
    5.7699   -0.0171    1.9585 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4227   -0.6663    1.8533 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5846    0.1482    0.8924 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1853    0.2282   -0.4832 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1802   -0.4491    0.7612 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4427    0.4345   -0.2104 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0012   -0.0877   -0.4135 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6424    0.8484   -1.3690 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2335    0.8840   -2.6746 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9914    0.5173   -1.9015 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1037    0.3349   -0.9666 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0348   -0.8981   -0.1321 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2551   -0.9652    0.8018 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5200   -0.9918   -0.0049 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2329    0.1197    1.7969 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1794    0.9400    1.8230 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2019    0.2647    2.7051 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0638    0.1526    3.0272 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5486   -0.5961    1.4571 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7732    1.0048    1.5011 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4779   -1.7341    1.5574 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9245   -0.5979    2.8438 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    1.1702    1.3180 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7861   -0.5407   -1.1695 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2877    0.0939   -0.4677 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9798    1.2257   -0.9446 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6672   -0.4403    1.7527 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2343   -1.5013    0.4398 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9387    0.3357   -1.1927 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3765    1.4432    0.1909 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0227   -1.1394   -0.6479 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4938    0.0844    0.5906 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5650    1.9089   -1.0198 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0892    1.5409   -2.5490 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4394   -0.1529   -2.9788 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4299    1.3373   -3.4332 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9393   -0.4225   -2.5465 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3087    1.2932   -2.6767 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0910    1.2632   -0.2825 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1139    0.3600   -1.4996 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1462   -1.0856    0.4105 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1730   -1.8220   -0.8042 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1831   -1.9385    1.3460 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2311   -1.7290    0.4267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0166    0.0137   -0.0340 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3151   -1.3225   -1.0637 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7380    1.1504    2.8370 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
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  2  0
 15 17  1  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
  4 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
  9 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
 14 44  1  0
 14 45  1  0
 14 46  1  0
 17 47  1  0
M  END

HEADER    PROTEIN                                 20-JUL-19   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   20-JUL-19         0                                  
HETATM    1  C   UNK     0      10.216   7.438   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      11.550   6.668   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      12.884   7.438   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      12.884   8.978   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      14.217   6.668   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      15.551   7.438   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      16.885   6.668   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      18.218   7.438   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      18.218   8.978   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      19.552   6.668   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      20.886   7.438   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      22.219   6.668   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      23.553   7.438   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      23.553   8.978   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      24.887   6.668   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      26.221   7.438   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0      24.887   5.128   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15                                                            
MASTER        0    0    0    0    0    0    0    0   17    0   32    0
END

COMPND    HMDB0041588
HETATM    1  C1  UNL     1       5.770  -0.017   1.958  1.00  0.00           C  
HETATM    2  C2  UNL     1       4.423  -0.666   1.853  1.00  0.00           C  
HETATM    3  C3  UNL     1       3.585   0.148   0.892  1.00  0.00           C  
HETATM    4  C4  UNL     1       4.185   0.228  -0.483  1.00  0.00           C  
HETATM    5  C5  UNL     1       2.180  -0.449   0.761  1.00  0.00           C  
HETATM    6  C6  UNL     1       1.443   0.434  -0.210  1.00  0.00           C  
HETATM    7  C7  UNL     1       0.001  -0.088  -0.413  1.00  0.00           C  
HETATM    8  C8  UNL     1      -0.642   0.848  -1.369  1.00  0.00           C  
HETATM    9  C9  UNL     1       0.234   0.884  -2.675  1.00  0.00           C  
HETATM   10  C10 UNL     1      -1.991   0.517  -1.902  1.00  0.00           C  
HETATM   11  C11 UNL     1      -3.104   0.335  -0.967  1.00  0.00           C  
HETATM   12  C12 UNL     1      -3.035  -0.898  -0.132  1.00  0.00           C  
HETATM   13  C13 UNL     1      -4.255  -0.965   0.802  1.00  0.00           C  
HETATM   14  C14 UNL     1      -5.520  -0.992  -0.005  1.00  0.00           C  
HETATM   15  C15 UNL     1      -4.233   0.120   1.797  1.00  0.00           C  
HETATM   16  O1  UNL     1      -5.179   0.940   1.823  1.00  0.00           O  
HETATM   17  O2  UNL     1      -3.202   0.265   2.705  1.00  0.00           O  
HETATM   18  H1  UNL     1       6.064   0.153   3.027  1.00  0.00           H  
HETATM   19  H2  UNL     1       6.549  -0.596   1.457  1.00  0.00           H  
HETATM   20  H3  UNL     1       5.773   1.005   1.501  1.00  0.00           H  
HETATM   21  H4  UNL     1       4.478  -1.734   1.557  1.00  0.00           H  
HETATM   22  H5  UNL     1       3.924  -0.598   2.844  1.00  0.00           H  
HETATM   23  H6  UNL     1       3.522   1.170   1.318  1.00  0.00           H  
HETATM   24  H7  UNL     1       3.786  -0.541  -1.169  1.00  0.00           H  
HETATM   25  H8  UNL     1       5.288   0.094  -0.468  1.00  0.00           H  
HETATM   26  H9  UNL     1       3.980   1.226  -0.945  1.00  0.00           H  
HETATM   27  H10 UNL     1       1.667  -0.440   1.753  1.00  0.00           H  
HETATM   28  H11 UNL     1       2.234  -1.501   0.440  1.00  0.00           H  
HETATM   29  H12 UNL     1       1.939   0.336  -1.193  1.00  0.00           H  
HETATM   30  H13 UNL     1       1.376   1.443   0.191  1.00  0.00           H  
HETATM   31  H14 UNL     1      -0.023  -1.139  -0.648  1.00  0.00           H  
HETATM   32  H15 UNL     1      -0.494   0.084   0.591  1.00  0.00           H  
HETATM   33  H16 UNL     1      -0.565   1.909  -1.020  1.00  0.00           H  
HETATM   34  H17 UNL     1       1.089   1.541  -2.549  1.00  0.00           H  
HETATM   35  H18 UNL     1       0.439  -0.153  -2.979  1.00  0.00           H  
HETATM   36  H19 UNL     1      -0.430   1.337  -3.433  1.00  0.00           H  
HETATM   37  H20 UNL     1      -1.939  -0.422  -2.547  1.00  0.00           H  
HETATM   38  H21 UNL     1      -2.309   1.293  -2.677  1.00  0.00           H  
HETATM   39  H22 UNL     1      -3.091   1.263  -0.282  1.00  0.00           H  
HETATM   40  H23 UNL     1      -4.114   0.360  -1.500  1.00  0.00           H  
HETATM   41  H24 UNL     1      -2.146  -1.086   0.411  1.00  0.00           H  
HETATM   42  H25 UNL     1      -3.173  -1.822  -0.804  1.00  0.00           H  
HETATM   43  H26 UNL     1      -4.183  -1.938   1.346  1.00  0.00           H  
HETATM   44  H27 UNL     1      -6.231  -1.729   0.427  1.00  0.00           H  
HETATM   45  H28 UNL     1      -6.017   0.014  -0.034  1.00  0.00           H  
HETATM   46  H29 UNL     1      -5.315  -1.323  -1.064  1.00  0.00           H  
HETATM   47  H30 UNL     1      -2.738   1.150   2.837  1.00  0.00           H  
CONECT    1    2   18   19   20
CONECT    2    3   21   22
CONECT    3    4    5   23
CONECT    4   24   25   26
CONECT    5    6   27   28
CONECT    6    7   29   30
CONECT    7    8   31   32
CONECT    8    9   10   33
CONECT    9   34   35   36
CONECT   10   11   37   38
CONECT   11   12   39   40
CONECT   12   13   41   42
CONECT   13   14   15   43
CONECT   14   44   45   46
CONECT   15   16   16   17
CONECT   17   47
END

HMDB0041588
     RDKit          3D
2,6,10-Trimethyldodecanoic acid
 47 46  0  0  0  0  0  0  0  0999 V2000
    5.7699   -0.0171    1.9585 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4227   -0.6663    1.8533 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5846    0.1482    0.8924 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1853    0.2282   -0.4832 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1802   -0.4491    0.7612 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4427    0.4345   -0.2104 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0012   -0.0877   -0.4135 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6424    0.8484   -1.3690 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2335    0.8840   -2.6746 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9914    0.5173   -1.9015 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1037    0.3349   -0.9666 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0348   -0.8981   -0.1321 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2551   -0.9652    0.8018 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5200   -0.9918   -0.0049 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2329    0.1197    1.7969 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1794    0.9400    1.8230 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2019    0.2647    2.7051 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0638    0.1526    3.0272 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5486   -0.5961    1.4571 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7732    1.0048    1.5011 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4779   -1.7341    1.5574 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9245   -0.5979    2.8438 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    1.1702    1.3180 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7861   -0.5407   -1.1695 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2877    0.0939   -0.4677 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9798    1.2257   -0.9446 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6672   -0.4403    1.7527 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2343   -1.5013    0.4398 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9387    0.3357   -1.1927 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3765    1.4432    0.1909 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0227   -1.1394   -0.6479 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4938    0.0844    0.5906 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5650    1.9089   -1.0198 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0892    1.5409   -2.5490 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4394   -0.1529   -2.9788 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4299    1.3373   -3.4332 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9393   -0.4225   -2.5465 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3087    1.2932   -2.6767 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0910    1.2632   -0.2825 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1139    0.3600   -1.4996 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1462   -1.0856    0.4105 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1730   -1.8220   -0.8042 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1831   -1.9385    1.3460 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2311   -1.7290    0.4267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0166    0.0137   -0.0340 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3151   -1.3225   -1.0637 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7380    1.1504    2.8370 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
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  2  0
 15 17  1  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
  4 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
  9 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
 14 44  1  0
 14 45  1  0
 14 46  1  0
 17 47  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
2,6,10-Trimethyldodecanoate	Generator
12-Farnesanoic acid	HMDB
Mangfarnasoic acid	HMDB

Chemical Formula

C₁₅H₃₀O₂

Average Molecular Weight

242.403

Monoisotopic Molecular Weight

242.224580206

IUPAC Name

2,6,10-trimethyldodecanoic acid

Traditional Name

2,6,10-trimethyldodecanoic acid

CAS Registry Number

168254-98-6

SMILES

CCC(C)CCCC(C)CCCC(C)C(O)=O

InChI Identifier

InChI=1S/C15H30O2/c1-5-12(2)8-6-9-13(3)10-7-11-14(4)15(16)17/h12-14H,5-11H2,1-4H3,(H,16,17)

InChI Key

QSRPPMDQXUXZAD-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as sesquiterpenoids. These are terpenes with three consecutive isoprene units.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Sesquiterpenoids

Direct Parent

Sesquiterpenoids

Alternative Parents

Substituents

Sesquiterpenoid
Farsesane sesquiterpenoid
Medium-chain fatty acid
Branched fatty acid
Methyl-branched fatty acid
Fatty acyl
Fatty acid
Monocarboxylic acid or derivatives
Carboxylic acid
Carboxylic acid derivative
Hydrocarbon derivative
Organic oxide
Organooxygen compound
Carbonyl group
Organic oxygen compound
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Route of exposure

Enteral

Ingestion (HMDB: HMDB0041588)

Source

Endogenous

Endogenous (HMDB: HMDB0041588)

Plant

Plant (HMDB: HMDB0041588)

Animal

Animal (HMDB: HMDB0041588)

Exogenous

Food

Food (HMDB: HMDB0041588)

Fruit

Fruits (FooDB: FOOD00871)

Exogenous (HMDB: HMDB0041588)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid Peroxidation (HMDB: HMDB0041588)

Biochemical pathway

Metabolic pathway

Fatty Acid Metabolism (HMDB: HMDB0041588)

Lipid metabolism pathway (HMDB: HMDB0041588)

Cellular process

Cell signaling (HMDB: HMDB0041588)

Biochemical process

Lipid transport (HMDB: HMDB0041588)

Role

Biological role

Energy source (HMDB: HMDB0041588)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0041588)

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	0.3 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.0014 g/L	ALOGPS
logP	5.76	ALOGPS
logP	5.6	ChemAxon
logS	-5.2	ALOGPS
pKa (Strongest Acidic)	5	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	37.3 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	72.35 m³·mol⁻¹	ChemAxon
Polarizability	30.84 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	162.004	31661259
DarkChem	[M-H]-	158.771	31661259
DeepCCS	[M+H]+	165.273	30932474
DeepCCS	[M-H]-	161.253	30932474
DeepCCS	[M-2H]-	198.798	30932474
DeepCCS	[M+Na]+	174.461	30932474
AllCCS	[M+H]+	167.8	32859911
AllCCS	[M+H-H2O]+	164.6	32859911
AllCCS	[M+NH4]+	170.9	32859911
AllCCS	[M+Na]+	171.8	32859911
AllCCS	[M-H]-	167.7	32859911
AllCCS	[M+Na-2H]-	169.2	32859911
AllCCS	[M+HCOO]-	170.9	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022.	9.36 minutes	32390414
Predicted by Siyang on May 30, 2022	21.7786 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	2.05 minutes	32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid	32.5 seconds	40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	2793.9 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	703.8 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	256.3 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	381.1 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	522.8 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	1045.1 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	963.8 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	153.1 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	1833.3 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	673.9 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	1905.8 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	632.1 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	503.6 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	652.9 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	574.8 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	8.0 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
2,6,10-Trimethyldodecanoic acid	CCC(C)CCCC(C)CCCC(C)C(O)=O	2625.8	Standard polar	33892256
2,6,10-Trimethyldodecanoic acid	CCC(C)CCCC(C)CCCC(C)C(O)=O	1686.9	Standard non polar	33892256
2,6,10-Trimethyldodecanoic acid	CCC(C)CCCC(C)CCCC(C)C(O)=O	1735.9	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
2,6,10-Trimethyldodecanoic acid,1TMS,isomer #1	CCC(C)CCCC(C)CCCC(C)C(=O)O[Si](C)(C)C	1763.3	Semi standard non polar	33892256
2,6,10-Trimethyldodecanoic acid,1TBDMS,isomer #1	CCC(C)CCCC(C)CCCC(C)C(=O)O[Si](C)(C)C(C)(C)C	1992.7	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 2,6,10-Trimethyldodecanoic acid GC-MS (Non-derivatized) - 70eV, Positive	splash10-004l-9820000000-9935c0d3d3887e82401d	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2,6,10-Trimethyldodecanoic acid GC-MS (1 TMS) - 70eV, Positive	splash10-0092-9320000000-13c6a89335ccfcd5ba75	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2,6,10-Trimethyldodecanoic acid 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 - 2,6,10-Trimethyldodecanoic acid 10V, Positive-QTOF	splash10-03di-1116900000-59a405bd294b5f572393	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,6,10-Trimethyldodecanoic acid 20V, Positive-QTOF	splash10-01ot-5119100000-b326b9615b7708004291	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,6,10-Trimethyldodecanoic acid 40V, Positive-QTOF	splash10-05mk-7049000000-c718f9dcb63609f957a9	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,6,10-Trimethyldodecanoic acid 10V, Negative-QTOF	splash10-03di-0000900000-2a5c8f88de030d1ca989	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,6,10-Trimethyldodecanoic acid 20V, Negative-QTOF	splash10-03di-0001900000-dc7969ab156b32c54395	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,6,10-Trimethyldodecanoic acid 40V, Negative-QTOF	splash10-0002-4019000000-cbbbcd5b21348158cb03	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,6,10-Trimethyldodecanoic acid 10V, Negative-QTOF	splash10-0006-0090000000-ed73f0077da5882f71fa	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,6,10-Trimethyldodecanoic acid 20V, Negative-QTOF	splash10-0006-0390000000-4087ebe6d8c06212dabf	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,6,10-Trimethyldodecanoic acid 40V, Negative-QTOF	splash10-0006-9620000000-980c2bf9175646143e34	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,6,10-Trimethyldodecanoic acid 10V, Positive-QTOF	splash10-002f-9480000000-7fd144d0c7b15d85decf	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,6,10-Trimethyldodecanoic acid 20V, Positive-QTOF	splash10-05tb-9100000000-858dae2b1fd33f7f967c	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,6,10-Trimethyldodecanoic acid 40V, Positive-QTOF	splash10-0a4i-9000000000-20b78a47fd18db0c4753	2021-09-23	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

FDB021581

KNApSAcK ID

C00057958

Chemspider ID

35015210

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

15765185

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1893611

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 ]
(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .
Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.

Showing metabocard for 2,6,10-Trimethyldodecanoic acid (HMDB0041588)

MOL for HMDB0041588 (2,6,10-Trimethyldodecanoic acid)

3D MOL for HMDB0041588 (2,6,10-Trimethyldodecanoic acid)

3D SDF for HMDB0041588 (2,6,10-Trimethyldodecanoic acid)

3D-SDF for HMDB0041588 (2,6,10-Trimethyldodecanoic acid)

PDB for HMDB0041588 (2,6,10-Trimethyldodecanoic acid)

3D PDB for HMDB0041588 (2,6,10-Trimethyldodecanoic acid)

SMILES for HMDB0041588 (2,6,10-Trimethyldodecanoic acid)

INCHI for HMDB0041588 (2,6,10-Trimethyldodecanoic acid)

Structure for HMDB0041588 (2,6,10-Trimethyldodecanoic acid)

3D Structure for HMDB0041588 (2,6,10-Trimethyldodecanoic acid)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra