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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-10 22:33:00 UTC

Update Date

2021-09-26 22:53:58 UTC

HMDB ID

HMDB0245484

Secondary Accession Numbers

None

Metabolite Identification

Common Name

2,4,7,9-Tetramethyl-5-decyne-4,7-diol

Description

2,4,7,9-Tetramethyl-5-decyne-4,7-diol, also known as TMDD CPD or surynol 104, belongs to the class of organic compounds known as ynones. These are organic compounds containing the ynone functional group, an alpha,beta unsaturated ketone group with the general structure RC#C-C(=O)R' (R' not H). Based on a literature review a significant number of articles have been published on 2,4,7,9-Tetramethyl-5-decyne-4,7-diol. This compound has been identified in human blood as reported by (PMID: 31557052 ). 2,4,7,9-tetramethyl-5-decyne-4,7-diol is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 2,4,7,9-Tetramethyl-5-decyne-4,7-diol is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.

Structure

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

HMDB0245484
     RDKit          3D
2,4,7,9-Tetramethyl-5-decyne-4,7-diol
 42 41  0  0  0  0  0  0  0  0999 V2000
    4.7562    0.6149   -1.0896 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9232    1.0307    0.0863 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6017    0.5325    1.3287 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4960    0.7158   -0.0336 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0603   -0.6845   -0.1877 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5567   -1.4265   -1.3800 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3046   -1.4782    0.9355 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5768   -0.6563   -0.3065 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6223   -0.6263   -0.4189 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1080   -0.5858   -0.5844 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4054    0.4475   -1.6774 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5138   -1.8141   -1.0375 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6533   -0.1482    0.7129 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1429   -0.0913    0.7775 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8447    0.8304   -0.1432 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5696    0.2724    2.2232 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5169    1.4042   -1.3593 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3916   -0.2837   -0.8508 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1689    0.4766   -2.0082 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0040    2.1589    0.1309 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0209    0.6366    2.2431 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5288    1.1503    1.4602 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9667   -0.4973    1.1275 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1185    1.2685   -0.9478 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8730    1.1693    0.7927 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5910   -1.7536   -1.3646 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9442   -2.3820   -1.4229 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2547   -0.9019   -2.3330 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1083   -2.0270    0.8284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1754    1.4601   -1.3444 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3631    0.2505   -2.1316 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5669    0.2337   -2.4386 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4526   -2.5219   -0.3693 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2204    0.8858    0.9058 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2459   -0.7463    1.5750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5690   -1.1516    0.6867 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7437    1.3018    0.4087 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3429    0.2297   -0.9484 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3063    1.6927   -0.5157 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1607    1.2873    2.4015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6589    0.2240    2.2338 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0970   -0.4980    2.8595 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
  5  7  1  0
  5  8  1  0
  8  9  3  0
  9 10  1  0
 10 11  1  0
 10 12  1  0
 10 13  1  0
 13 14  1  0
 14 15  1  0
 14 16  1  0
  1 17  1  0
  1 18  1  0
  1 19  1  0
  2 20  1  0
  3 21  1  0
  3 22  1  0
  3 23  1  0
  4 24  1  0
  4 25  1  0
  6 26  1  0
  6 27  1  0
  6 28  1  0
  7 29  1  0
 11 30  1  0
 11 31  1  0
 11 32  1  0
 12 33  1  0
 13 34  1  0
 13 35  1  0
 14 36  1  0
 15 37  1  0
 15 38  1  0
 15 39  1  0
 16 40  1  0
 16 41  1  0
 16 42  1  0
M  END


  Mrv1572004221603402D          

 16 15  0  0  0  0            999 V2000
    3.7125   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8875    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6500    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250   -0.8250    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
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6500   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8875   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0625    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.0000    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
    1.6500    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  8  7  3  0  0  0  0
 11  1  1  0  0  0  0
 11  2  1  0  0  0  0
 11  9  1  0  0  0  0
 12  3  1  0  0  0  0
 12  4  1  0  0  0  0
 12 10  1  0  0  0  0
 13  5  1  0  0  0  0
 13  7  1  0  0  0  0
 13  9  1  0  0  0  0
 14  6  1  0  0  0  0
 14  8  1  0  0  0  0
 14 10  1  0  0  0  0
 15 13  1  0  0  0  0
 16 14  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0245484

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(C)CC(C)(O)C#CC(C)(O)CC(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C14H26O2/c1-11(2)9-13(5,15)7-8-14(6,16)10-12(3)4/h11-12,15-16H,9-10H2,1-6H3

> <INCHI_KEY>
LXOFYPKXCSULTL-UHFFFAOYSA-N

> <FORMULA>
C14H26O2

> <MOLECULAR_WEIGHT>
226.36

> <EXACT_MASS>
226.193280077

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
42

> <JCHEM_AVERAGE_POLARIZABILITY>
27.60818629262434

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2,4,7,9-tetramethyldec-5-yne-4,7-diol

> <ALOGPS_LOGP>
3.07

> <JCHEM_LOGP>
3.167688612666667

> <ALOGPS_LOGS>
-4.01

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.828148216706772

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.152416049882738

> <JCHEM_PKA_STRONGEST_BASIC>
-3.475262699677865

> <JCHEM_POLAR_SURFACE_AREA>
40.46

> <JCHEM_REFRACTIVITY>
68.57820000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.22e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2,4,7,9-tetramethyldec-5-yne-4,7-diol

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0245484
     RDKit          3D
2,4,7,9-Tetramethyl-5-decyne-4,7-diol
 42 41  0  0  0  0  0  0  0  0999 V2000
    4.7562    0.6149   -1.0896 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9232    1.0307    0.0863 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6017    0.5325    1.3287 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4960    0.7158   -0.0336 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0603   -0.6845   -0.1877 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5567   -1.4265   -1.3800 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3046   -1.4782    0.9355 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5768   -0.6563   -0.3065 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6223   -0.6263   -0.4189 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1080   -0.5858   -0.5844 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4054    0.4475   -1.6774 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5138   -1.8141   -1.0375 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6533   -0.1482    0.7129 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1429   -0.0913    0.7775 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8447    0.8304   -0.1432 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5696    0.2724    2.2232 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5169    1.4042   -1.3593 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3916   -0.2837   -0.8508 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1689    0.4766   -2.0082 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0040    2.1589    0.1309 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0209    0.6366    2.2431 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5288    1.1503    1.4602 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9667   -0.4973    1.1275 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1185    1.2685   -0.9478 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8730    1.1693    0.7927 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5910   -1.7536   -1.3646 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9442   -2.3820   -1.4229 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2547   -0.9019   -2.3330 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1083   -2.0270    0.8284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1754    1.4601   -1.3444 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3631    0.2505   -2.1316 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5669    0.2337   -2.4386 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4526   -2.5219   -0.3693 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2204    0.8858    0.9058 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2459   -0.7463    1.5750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5690   -1.1516    0.6867 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7437    1.3018    0.4087 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3429    0.2297   -0.9484 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3063    1.6927   -0.5157 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1607    1.2873    2.4015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6589    0.2240    2.2338 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0970   -0.4980    2.8595 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
  5  7  1  0
  5  8  1  0
  8  9  3  0
  9 10  1  0
 10 11  1  0
 10 12  1  0
 10 13  1  0
 13 14  1  0
 14 15  1  0
 14 16  1  0
  1 17  1  0
  1 18  1  0
  1 19  1  0
  2 20  1  0
  3 21  1  0
  3 22  1  0
  3 23  1  0
  4 24  1  0
  4 25  1  0
  6 26  1  0
  6 27  1  0
  6 28  1  0
  7 29  1  0
 11 30  1  0
 11 31  1  0
 11 32  1  0
 12 33  1  0
 13 34  1  0
 13 35  1  0
 14 36  1  0
 15 37  1  0
 15 38  1  0
 15 39  1  0
 16 40  1  0
 16 41  1  0
 16 42  1  0
M  END

HEADER    PROTEIN                                 22-APR-16   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   22-APR-16         0                                  
HETATM    1  C   UNK     0       6.930  -1.334   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.620  -2.667   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -5.390   1.334   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -3.080   2.667   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       3.080  -1.540   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.540  -1.540   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.540   0.000   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.620  -0.000   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -3.080  -0.000   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       5.390  -1.334   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -3.850   1.334   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       3.080  -0.000   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -1.540  -0.000   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       3.080   1.540   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0      -1.540   1.540   0.000  0.00  0.00           O+0
CONECT    1   11                                                            
CONECT    2   11                                                            
CONECT    3   12                                                            
CONECT    4   12                                                            
CONECT    5   13                                                            
CONECT    6   14                                                            
CONECT    7    8   13                                                       
CONECT    8    7   14                                                       
CONECT    9   11   13                                                       
CONECT   10   12   14                                                       
CONECT   11    1    2    9                                                  
CONECT   12    3    4   10                                                  
CONECT   13    5    7    9   15                                             
CONECT   14    6    8   10   16                                             
CONECT   15   13                                                            
CONECT   16   14                                                            
MASTER        0    0    0    0    0    0    0    0   16    0   30    0
END

COMPND    HMDB0245484
HETATM    1  C1  UNL     1       4.756   0.615  -1.090  1.00  0.00           C  
HETATM    2  C2  UNL     1       3.923   1.031   0.086  1.00  0.00           C  
HETATM    3  C3  UNL     1       4.602   0.533   1.329  1.00  0.00           C  
HETATM    4  C4  UNL     1       2.496   0.716  -0.034  1.00  0.00           C  
HETATM    5  C5  UNL     1       2.060  -0.684  -0.188  1.00  0.00           C  
HETATM    6  C6  UNL     1       2.557  -1.426  -1.380  1.00  0.00           C  
HETATM    7  O1  UNL     1       2.305  -1.478   0.935  1.00  0.00           O  
HETATM    8  C7  UNL     1       0.577  -0.656  -0.306  1.00  0.00           C  
HETATM    9  C8  UNL     1      -0.622  -0.626  -0.419  1.00  0.00           C  
HETATM   10  C9  UNL     1      -2.108  -0.586  -0.584  1.00  0.00           C  
HETATM   11  C10 UNL     1      -2.405   0.447  -1.677  1.00  0.00           C  
HETATM   12  O2  UNL     1      -2.514  -1.814  -1.037  1.00  0.00           O  
HETATM   13  C11 UNL     1      -2.653  -0.148   0.713  1.00  0.00           C  
HETATM   14  C12 UNL     1      -4.143  -0.091   0.777  1.00  0.00           C  
HETATM   15  C13 UNL     1      -4.845   0.830  -0.143  1.00  0.00           C  
HETATM   16  C14 UNL     1      -4.570   0.272   2.223  1.00  0.00           C  
HETATM   17  H1  UNL     1       5.517   1.404  -1.359  1.00  0.00           H  
HETATM   18  H2  UNL     1       5.392  -0.284  -0.851  1.00  0.00           H  
HETATM   19  H3  UNL     1       4.169   0.477  -2.008  1.00  0.00           H  
HETATM   20  H4  UNL     1       4.004   2.159   0.131  1.00  0.00           H  
HETATM   21  H5  UNL     1       4.021   0.637   2.243  1.00  0.00           H  
HETATM   22  H6  UNL     1       5.529   1.150   1.460  1.00  0.00           H  
HETATM   23  H7  UNL     1       4.967  -0.497   1.128  1.00  0.00           H  
HETATM   24  H8  UNL     1       2.119   1.269  -0.948  1.00  0.00           H  
HETATM   25  H9  UNL     1       1.873   1.169   0.793  1.00  0.00           H  
HETATM   26  H10 UNL     1       3.591  -1.754  -1.365  1.00  0.00           H  
HETATM   27  H11 UNL     1       1.944  -2.382  -1.423  1.00  0.00           H  
HETATM   28  H12 UNL     1       2.255  -0.902  -2.333  1.00  0.00           H  
HETATM   29  H13 UNL     1       3.108  -2.027   0.828  1.00  0.00           H  
HETATM   30  H14 UNL     1      -2.175   1.460  -1.344  1.00  0.00           H  
HETATM   31  H15 UNL     1      -3.363   0.251  -2.132  1.00  0.00           H  
HETATM   32  H16 UNL     1      -1.567   0.234  -2.439  1.00  0.00           H  
HETATM   33  H17 UNL     1      -2.453  -2.522  -0.369  1.00  0.00           H  
HETATM   34  H18 UNL     1      -2.220   0.886   0.906  1.00  0.00           H  
HETATM   35  H19 UNL     1      -2.246  -0.746   1.575  1.00  0.00           H  
HETATM   36  H20 UNL     1      -4.569  -1.152   0.687  1.00  0.00           H  
HETATM   37  H21 UNL     1      -5.744   1.302   0.409  1.00  0.00           H  
HETATM   38  H22 UNL     1      -5.343   0.230  -0.948  1.00  0.00           H  
HETATM   39  H23 UNL     1      -4.306   1.693  -0.516  1.00  0.00           H  
HETATM   40  H24 UNL     1      -4.161   1.287   2.401  1.00  0.00           H  
HETATM   41  H25 UNL     1      -5.659   0.224   2.234  1.00  0.00           H  
HETATM   42  H26 UNL     1      -4.097  -0.498   2.860  1.00  0.00           H  
CONECT    1    2   17   18   19
CONECT    2    3    4   20
CONECT    3   21   22   23
CONECT    4    5   24   25
CONECT    5    6    7    8
CONECT    6   26   27   28
CONECT    7   29
CONECT    8    9    9    9
CONECT    9   10
CONECT   10   11   12   13
CONECT   11   30   31   32
CONECT   12   33
CONECT   13   14   34   35
CONECT   14   15   16   36
CONECT   15   37   38   39
CONECT   16   40   41   42
END

HMDB0245484
     RDKit          3D
2,4,7,9-Tetramethyl-5-decyne-4,7-diol
 42 41  0  0  0  0  0  0  0  0999 V2000
    4.7562    0.6149   -1.0896 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9232    1.0307    0.0863 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6017    0.5325    1.3287 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4960    0.7158   -0.0336 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0603   -0.6845   -0.1877 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5567   -1.4265   -1.3800 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3046   -1.4782    0.9355 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5768   -0.6563   -0.3065 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6223   -0.6263   -0.4189 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1080   -0.5858   -0.5844 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4054    0.4475   -1.6774 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5138   -1.8141   -1.0375 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6533   -0.1482    0.7129 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1429   -0.0913    0.7775 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8447    0.8304   -0.1432 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5696    0.2724    2.2232 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5169    1.4042   -1.3593 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3916   -0.2837   -0.8508 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1689    0.4766   -2.0082 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0040    2.1589    0.1309 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0209    0.6366    2.2431 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5288    1.1503    1.4602 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9667   -0.4973    1.1275 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1185    1.2685   -0.9478 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8730    1.1693    0.7927 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5910   -1.7536   -1.3646 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9442   -2.3820   -1.4229 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2547   -0.9019   -2.3330 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1083   -2.0270    0.8284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1754    1.4601   -1.3444 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3631    0.2505   -2.1316 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5669    0.2337   -2.4386 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4526   -2.5219   -0.3693 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2204    0.8858    0.9058 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2459   -0.7463    1.5750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5690   -1.1516    0.6867 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7437    1.3018    0.4087 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3429    0.2297   -0.9484 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3063    1.6927   -0.5157 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1607    1.2873    2.4015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6589    0.2240    2.2338 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0970   -0.4980    2.8595 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
  5  7  1  0
  5  8  1  0
  8  9  3  0
  9 10  1  0
 10 11  1  0
 10 12  1  0
 10 13  1  0
 13 14  1  0
 14 15  1  0
 14 16  1  0
  1 17  1  0
  1 18  1  0
  1 19  1  0
  2 20  1  0
  3 21  1  0
  3 22  1  0
  3 23  1  0
  4 24  1  0
  4 25  1  0
  6 26  1  0
  6 27  1  0
  6 28  1  0
  7 29  1  0
 11 30  1  0
 11 31  1  0
 11 32  1  0
 12 33  1  0
 13 34  1  0
 13 35  1  0
 14 36  1  0
 15 37  1  0
 15 38  1  0
 15 39  1  0
 16 40  1  0
 16 41  1  0
 16 42  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
TMDD CPD	HMDB
Surynol 104	HMDB
2,4,7,9-Tetramethyl-5-decyne-4,7-diol	MeSH

Chemical Formula

C₁₄H₂₆O₂

Average Molecular Weight

226.36

Monoisotopic Molecular Weight

226.193280077

IUPAC Name

2,4,7,9-tetramethyldec-5-yne-4,7-diol

Traditional Name

2,4,7,9-tetramethyldec-5-yne-4,7-diol

CAS Registry Number

Not Available

SMILES

CC(C)CC(C)(O)C#CC(C)(O)CC(C)C

InChI Identifier

InChI=1S/C14H26O2/c1-11(2)9-13(5,15)7-8-14(6,16)10-12(3)4/h11-12,15-16H,9-10H2,1-6H3

InChI Key

LXOFYPKXCSULTL-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as ynones. These are organic compounds containing the ynone functional group, an alpha,beta unsaturated ketone group with the general structure RC#C-C(=O)R' (R' not H).

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbonyl compounds

Direct Parent

Ynones

Alternative Parents

Substituents

Ynone
Tertiary alcohol
Hydrocarbon derivative
Alcohol
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Process

Not Available

Role

Not Available

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
logP	3.07	ALOGPS
logP	3.17	ChemAxon
logS	-4	ALOGPS
pKa (Strongest Acidic)	13.15	ChemAxon
pKa (Strongest Basic)	-3.5	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	40.46 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	68.58 m³·mol⁻¹	ChemAxon
Polarizability	27.61 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	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
DeepCCS	[M+H]+	163.008	30932474
DeepCCS	[M-H]-	160.65	30932474
DeepCCS	[M-2H]-	193.845	30932474
DeepCCS	[M+Na]+	169.101	30932474
AllCCS	[M+H]+	157.9	32859911
AllCCS	[M+H-H2O]+	154.4	32859911
AllCCS	[M+NH4]+	161.1	32859911
AllCCS	[M+Na]+	162.0	32859911
AllCCS	[M-H]-	161.0	32859911
AllCCS	[M+Na-2H]-	162.3	32859911
AllCCS	[M+HCOO]-	163.9	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
2,4,7,9-Tetramethyl-5-decyne-4,7-diol	CC(C)CC(C)(O)C#CC(C)(O)CC(C)C	2351.3	Standard polar	33892256
2,4,7,9-Tetramethyl-5-decyne-4,7-diol	CC(C)CC(C)(O)C#CC(C)(O)CC(C)C	1526.3	Standard non polar	33892256
2,4,7,9-Tetramethyl-5-decyne-4,7-diol	CC(C)CC(C)(O)C#CC(C)(O)CC(C)C	1392.5	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 - 2,4,7,9-Tetramethyl-5-decyne-4,7-diol GC-MS (Non-derivatized) - 70eV, Positive	splash10-0f6x-9720000000-038372a509c2a5b23061	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2,4,7,9-Tetramethyl-5-decyne-4,7-diol GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2,4,7,9-Tetramethyl-5-decyne-4,7-diol GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2,4,7,9-Tetramethyl-5-decyne-4,7-diol GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2,4,7,9-Tetramethyl-5-decyne-4,7-diol GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2,4,7,9-Tetramethyl-5-decyne-4,7-diol GC-MS (TBDMS_2_1) - 70eV, Positive	Not Available	2021-11-03	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 - 2,4,7,9-Tetramethyl-5-decyne-4,7-diol 10V, Positive-QTOF	splash10-004i-1190000000-b127e50f13f09a3eb8b2	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,4,7,9-Tetramethyl-5-decyne-4,7-diol 20V, Positive-QTOF	splash10-0a6r-9740000000-20564cdfba7bb6fd45c0	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,4,7,9-Tetramethyl-5-decyne-4,7-diol 40V, Positive-QTOF	splash10-0a4i-9300000000-a7ca7a5ad239f0bc289a	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,4,7,9-Tetramethyl-5-decyne-4,7-diol 10V, Negative-QTOF	splash10-004i-0290000000-8aa7f0bedcf76c3b22af	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,4,7,9-Tetramethyl-5-decyne-4,7-diol 20V, Negative-QTOF	splash10-056r-9780000000-4ee16a6005c5d62bd065	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,4,7,9-Tetramethyl-5-decyne-4,7-diol 40V, Negative-QTOF	splash10-0a4i-9610000000-ec26044a1afec6a8e333	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,4,7,9-Tetramethyl-5-decyne-4,7-diol 10V, Positive-QTOF	splash10-0a4i-1950000000-e16a3c25feeaa77a46c3	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,4,7,9-Tetramethyl-5-decyne-4,7-diol 20V, Positive-QTOF	splash10-0a4i-1900000000-6952512af61a79e7e7da	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,4,7,9-Tetramethyl-5-decyne-4,7-diol 40V, Positive-QTOF	splash10-052f-9200000000-3686b7b14811915d45ac	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,4,7,9-Tetramethyl-5-decyne-4,7-diol 10V, Negative-QTOF	splash10-004i-0090000000-7e001ca2a7ed11da2929	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,4,7,9-Tetramethyl-5-decyne-4,7-diol 20V, Negative-QTOF	splash10-004i-0090000000-41df3bdabd13db86875c	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,4,7,9-Tetramethyl-5-decyne-4,7-diol 40V, Negative-QTOF	splash10-0zi0-1940000000-a3674617be303c539e27	2021-10-12	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	31557052	details

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

Not Available

KNApSAcK ID

Not Available

Chemspider ID

29095

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

31362

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

Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]

Showing metabocard for 2,4,7,9-Tetramethyl-5-decyne-4,7-diol (HMDB0245484)

MOL for HMDB0245484 (2,4,7,9-Tetramethyl-5-decyne-4,7-diol)

3D MOL for HMDB0245484 (2,4,7,9-Tetramethyl-5-decyne-4,7-diol)

3D SDF for HMDB0245484 (2,4,7,9-Tetramethyl-5-decyne-4,7-diol)

3D-SDF for HMDB0245484 (2,4,7,9-Tetramethyl-5-decyne-4,7-diol)

PDB for HMDB0245484 (2,4,7,9-Tetramethyl-5-decyne-4,7-diol)

3D PDB for HMDB0245484 (2,4,7,9-Tetramethyl-5-decyne-4,7-diol)

SMILES for HMDB0245484 (2,4,7,9-Tetramethyl-5-decyne-4,7-diol)

INCHI for HMDB0245484 (2,4,7,9-Tetramethyl-5-decyne-4,7-diol)

Structure for HMDB0245484 (2,4,7,9-Tetramethyl-5-decyne-4,7-diol)

3D Structure for HMDB0245484 (2,4,7,9-Tetramethyl-5-decyne-4,7-diol)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra