MiMeDB: Showing metabocard for 1-methylthio-2,3-di-O-(3',7',11',15'-tetramethylhexadecyl)glycerol (diphytanylglyceryl methylthioether) (MMDBc0009331)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2021-05-15 01:52:55 UTC

Update Date

2022-08-31 06:29:54 UTC

Metabolite ID

MMDBc0009331

Metabolite Identification

Common Name

1-methylthio-2,3-di-O-(3',7',11',15'-tetramethylhexadecyl)glycerol (diphytanylglyceryl methylthioether)

Description

1-methylthio-2,3-di-O-(3',7',11',15'-tetramethylhexadecyl)glycerol (diphytanylglyceryl methylthioether) belongs to the class of organic compounds known as acyclic diterpenoids. These are diterpenoids (compounds made of four consecutive isoprene units) that do not contain a cycle. 1-methylthio-2,3-di-O-(3',7',11',15'-tetramethylhexadecyl)glycerol (diphytanylglyceryl methylthioether) is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL SDF PDB SMILES InChI


  Mrv1652305152103522D          

 46 45  0  0  0  0            999 V2000
    9.2961   -5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0105   -4.4783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.3025   -5.3033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.5881   -6.5408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8684   -4.4783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.7302   -6.5408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7263   -4.4783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.8723   -6.5408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5842   -4.4783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.0144   -6.5408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4395   -5.3033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.1591   -5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2974   -5.3033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.3012   -5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1552   -5.3033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.4434   -5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7250   -5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.8736   -5.3033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1539   -5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.4447   -5.3033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5829   -5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.0157   -5.3033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0118   -5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.5868   -5.3033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4408   -5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.1578   -5.3033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8697   -5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.7289   -5.3033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2987   -5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2999   -5.3033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0131   -5.3033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5855   -5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4421   -5.3033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1565   -6.5408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0105   -5.3033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.5881   -5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8684   -5.3033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.7302   -5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7263   -5.3033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.8723   -5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5842   -5.3033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.0144   -5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1565   -5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7276   -5.7158    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.8710   -5.3033    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.8710   -6.9533    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
 17 11  1  0  0  0  0
 18 12  1  0  0  0  0
 19 11  1  0  0  0  0
 20 12  1  0  0  0  0
 21 13  1  0  0  0  0
 22 14  1  0  0  0  0
 23 13  1  0  0  0  0
 24 14  1  0  0  0  0
 25 15  1  0  0  0  0
 26 16  1  0  0  0  0
 27 15  1  0  0  0  0
 28 16  1  0  0  0  0
 31 29  1  0  0  0  0
 32 30  1  0  0  0  0
 35  1  1  0  0  0  0
 35  2  1  0  0  0  0
 35 17  1  0  0  0  0
 36  3  1  0  0  0  0
 36  4  1  0  0  0  0
 36 18  1  0  0  0  0
 37  5  1  0  0  0  0
 37 19  1  0  0  0  0
 37 21  1  0  0  0  0
 38  6  1  0  0  0  0
 38 20  1  0  0  0  0
 38 22  1  0  0  0  0
 39  7  1  0  0  0  0
 39 23  1  0  0  0  0
 39 25  1  0  0  0  0
 40  8  1  0  0  0  0
 40 24  1  0  0  0  0
 40 26  1  0  0  0  0
 41  9  1  0  0  0  0
 41 27  1  0  0  0  0
 41 29  1  0  0  0  0
 42 10  1  0  0  0  0
 42 28  1  0  0  0  0
 42 30  1  0  0  0  0
 43 33  1  0  0  0  0
 43 34  1  0  0  0  0
 44 31  1  0  0  0  0
 44 33  1  0  0  0  0
 45 32  1  0  0  0  0
 45 43  1  0  0  0  0
 46 34  1  0  0  0  0
M  END


  Mrv1652305152103522D          

 46 45  0  0  0  0            999 V2000
    9.2961   -5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0105   -4.4783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.3025   -5.3033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.5881   -6.5408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8684   -4.4783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.7302   -6.5408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7263   -4.4783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.8723   -6.5408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5842   -4.4783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.0144   -6.5408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4395   -5.3033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.1591   -5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2974   -5.3033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.3012   -5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1552   -5.3033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.4434   -5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7250   -5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.8736   -5.3033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1539   -5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.4447   -5.3033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5829   -5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.0157   -5.3033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0118   -5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.5868   -5.3033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4408   -5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.1578   -5.3033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8697   -5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.7289   -5.3033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2987   -5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2999   -5.3033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0131   -5.3033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5855   -5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4421   -5.3033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1565   -6.5408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0105   -5.3033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.5881   -5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8684   -5.3033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.7302   -5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7263   -5.3033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.8723   -5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5842   -5.3033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.0144   -5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1565   -5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7276   -5.7158    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.8710   -5.3033    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.8710   -6.9533    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
 17 11  1  0  0  0  0
 18 12  1  0  0  0  0
 19 11  1  0  0  0  0
 20 12  1  0  0  0  0
 21 13  1  0  0  0  0
 22 14  1  0  0  0  0
 23 13  1  0  0  0  0
 24 14  1  0  0  0  0
 25 15  1  0  0  0  0
 26 16  1  0  0  0  0
 27 15  1  0  0  0  0
 28 16  1  0  0  0  0
 31 29  1  0  0  0  0
 32 30  1  0  0  0  0
 35  1  1  0  0  0  0
 35  2  1  0  0  0  0
 35 17  1  0  0  0  0
 36  3  1  0  0  0  0
 36  4  1  0  0  0  0
 36 18  1  0  0  0  0
 37  5  1  0  0  0  0
 37 19  1  0  0  0  0
 37 21  1  0  0  0  0
 38  6  1  0  0  0  0
 38 20  1  0  0  0  0
 38 22  1  0  0  0  0
 39  7  1  0  0  0  0
 39 23  1  0  0  0  0
 39 25  1  0  0  0  0
 40  8  1  0  0  0  0
 40 24  1  0  0  0  0
 40 26  1  0  0  0  0
 41  9  1  0  0  0  0
 41 27  1  0  0  0  0
 41 29  1  0  0  0  0
 42 10  1  0  0  0  0
 42 28  1  0  0  0  0
 42 30  1  0  0  0  0
 43 33  1  0  0  0  0
 43 34  1  0  0  0  0
 44 31  1  0  0  0  0
 44 33  1  0  0  0  0
 45 32  1  0  0  0  0
 45 43  1  0  0  0  0
 46 34  1  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0009331

> <DATABASE_NAME>
MIME

> <SMILES>
CC(C)CCCC(C)CCCC(C)CCCC(C)CCOCC(CS)OCCC(C)CCCC(C)CCCC(C)CCCC(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C43H88O2S/c1-35(2)17-11-19-37(5)21-13-23-39(7)25-15-27-41(9)29-31-44-33-43(34-46)45-32-30-42(10)28-16-26-40(8)24-14-22-38(6)20-12-18-36(3)4/h35-43,46H,11-34H2,1-10H3

> <INCHI_KEY>
SDGCHPMAHZLGFA-UHFFFAOYSA-N

> <FORMULA>
C43H88O2S

> <MOLECULAR_WEIGHT>
669.24

> <EXACT_MASS>
668.650503248

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
134

> <JCHEM_AVERAGE_POLARIZABILITY>
90.5035380604561

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2,3-bis[(3,7,11,15-tetramethylhexadecyl)oxy]propane-1-thiol

> <ALOGPS_LOGP>
9.91

> <JCHEM_LOGP>
16.156299680666663

> <ALOGPS_LOGS>
-8.27

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.917614710663367

> <JCHEM_PKA_STRONGEST_BASIC>
-3.8524973293997493

> <JCHEM_POLAR_SURFACE_AREA>
18.46

> <JCHEM_REFRACTIVITY>
210.76110000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
34

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.58e-06 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2,3-bis[(3,7,11,15-tetramethylhexadecyl)oxy]propane-1-thiol

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 15-MAY-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   15-MAY-21         0                                  
HETATM    1  C   UNK     0      17.353 -10.669   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      18.686  -8.359   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      64.031  -9.899   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      62.698 -12.209   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      24.021  -8.359   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      57.363 -12.209   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      29.356  -8.359   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      52.028 -12.209   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      34.690  -8.359   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      46.694 -12.209   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      21.354  -9.899   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      60.030 -10.669   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      26.688  -9.899   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      54.696 -10.669   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      32.023  -9.899   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      49.361 -10.669   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      20.020 -10.669   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      61.364  -9.899   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      22.687 -10.669   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      58.697  -9.899   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      25.355 -10.669   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      56.029  -9.899   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      28.022 -10.669   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      53.362  -9.899   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      30.689 -10.669   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      50.695  -9.899   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      33.357 -10.669   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      48.027  -9.899   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      36.024 -10.669   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      45.360  -9.899   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      37.358  -9.899   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      44.026 -10.669   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      40.025  -9.899   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      41.359 -12.209   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      18.686  -9.899   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      62.698 -10.669   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      24.021  -9.899   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      57.363 -10.669   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      29.356  -9.899   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      52.028 -10.669   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      34.690  -9.899   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      46.694 -10.669   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      41.359 -10.669   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0      38.692 -10.669   0.000  0.00  0.00           O+0
HETATM   45  O   UNK     0      42.693  -9.899   0.000  0.00  0.00           O+0
HETATM   46  S   UNK     0      42.693 -12.979   0.000  0.00  0.00           S+0
CONECT    1   35                                                            
CONECT    2   35                                                            
CONECT    3   36                                                            
CONECT    4   36                                                            
CONECT    5   37                                                            
CONECT    6   38                                                            
CONECT    7   39                                                            
CONECT    8   40                                                            
CONECT    9   41                                                            
CONECT   10   42                                                            
CONECT   11   17   19                                                       
CONECT   12   18   20                                                       
CONECT   13   21   23                                                       
CONECT   14   22   24                                                       
CONECT   15   25   27                                                       
CONECT   16   26   28                                                       
CONECT   17   11   35                                                       
CONECT   18   12   36                                                       
CONECT   19   11   37                                                       
CONECT   20   12   38                                                       
CONECT   21   13   37                                                       
CONECT   22   14   38                                                       
CONECT   23   13   39                                                       
CONECT   24   14   40                                                       
CONECT   25   15   39                                                       
CONECT   26   16   40                                                       
CONECT   27   15   41                                                       
CONECT   28   16   42                                                       
CONECT   29   31   41                                                       
CONECT   30   32   42                                                       
CONECT   31   29   44                                                       
CONECT   32   30   45                                                       
CONECT   33   43   44                                                       
CONECT   34   43   46                                                       
CONECT   35    1    2   17                                                  
CONECT   36    3    4   18                                                  
CONECT   37    5   19   21                                                  
CONECT   38    6   20   22                                                  
CONECT   39    7   23   25                                                  
CONECT   40    8   24   26                                                  
CONECT   41    9   27   29                                                  
CONECT   42   10   28   30                                                  
CONECT   43   33   34   45                                                  
CONECT   44   31   33                                                       
CONECT   45   32   43                                                       
CONECT   46   34                                                            
MASTER        0    0    0    0    0    0    0    0   46    0   90    0
END

Synonyms

Not Available

Molecular Formula

C₄₃H₈₈O₂S

Average Mass

669.24

Monoisotopic Mass

668.650503248

IUPAC Name

2,3-bis[(3,7,11,15-tetramethylhexadecyl)oxy]propane-1-thiol

Traditional Name

2,3-bis[(3,7,11,15-tetramethylhexadecyl)oxy]propane-1-thiol

CAS Registry Number

Not Available

SMILES

CC(C)CCCC(C)CCCC(C)CCCC(C)CCOCC(CS)OCCC(C)CCCC(C)CCCC(C)CCCC(C)C

InChI Identifier

InChI=1S/C43H88O2S/c1-35(2)17-11-19-37(5)21-13-23-39(7)25-15-27-41(9)29-31-44-33-43(34-46)45-32-30-42(10)28-16-26-40(8)24-14-22-38(6)20-12-18-36(3)4/h35-43,46H,11-34H2,1-10H3

InChI Key

SDGCHPMAHZLGFA-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as acyclic diterpenoids. These are diterpenoids (compounds made of four consecutive isoprene units) that do not contain a cycle.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Diterpenoids

Direct Parent

Acyclic diterpenoids

Alternative Parents

Substituents

Acyclic diterpenoid
Ether
Dialkyl ether
Alkylthiol
Organic oxygen compound
Hydrocarbon derivative
Organosulfur compound
Organooxygen compound
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Physical Properties

State

Expected Solid

Predicted Properties

Property	Value	Source
Water Solubility	3.6e-06 g/L	ALOGPS
logP	9.91	ALOGPS
logP	16.16	ChemAxon
logS	-8.3	ALOGPS
pKa (Strongest Acidic)	9.92	ChemAxon
pKa (Strongest Basic)	-3.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	18.46 Å²	ChemAxon
Rotatable Bond Count	34	ChemAxon
Refractivity	210.76 m³·mol⁻¹	ChemAxon
Polarizability	90.5 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Not Available

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Associated OMIM IDs

114500 (Colorectal cancer)
610247 (Eosinophilic esophagitis)

Human Proteins and Enzymes

Protein ID	Protein Name	Protein Type	Uniprot ID	Species

Human Pathways

Pathways

Name	SMPDB/PathBank

Metabolic Reactions

Not Available

Health Effects and Bioactivity

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

Microbial Sources

Superkingdom/Kingdom	Phylum	Total species	Hosts and Body Sites	Microbial Links
Archaea	Euryarchaeota	2		Metabolic reconstruction

Exposure Sources

Source Type	Source Sub-type	Species	Data Source	Reference

Host Biospecimen and Location

Host and Biospecimen	Status	Mean	Std	Min	Max	Units	Age	Sex	Health Condition	Data Source	Reference

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

78444118

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

139585557

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

General References

van Santen JA, Poynton EF, Iskakova D, McMann E, Alsup TA, Clark TN, Fergusson CH, Fewer DP, Hughes AH, McCadden CA, Parra J, Soldatou S, Rudolf JD, Janssen EM, Duncan KR, Linington RG: The Natural Products Atlas 2.0: a database of microbially-derived natural products. Nucleic Acids Res. 2022 Jan 7;50(D1):D1317-D1323. doi: 10.1093/nar/gkab941. [PubMed:34718710 ]

Showing metabocard for 1-methylthio-2,3-di-O-(3',7',11',15'-tetramethylhexadecyl)glycerol (diphytanylglyceryl methylthioether) (MMDBc0009331)

MOL for #<Metabolite:0x00007fecd3db2ac8>

3D MOL for #<Metabolite:0x00007fecd3db2ac8>

3D SDF for #<Metabolite:0x00007fecd3db2ac8>

3D-SDF for #<Metabolite:0x00007fecd3db2ac8>

PDB for #<Metabolite:0x00007fecd3db2ac8>

3D PDB for #<Metabolite:0x00007fecd3db2ac8>

SMILES for #<Metabolite:0x00007fecd3db2ac8>

INCHI for #<Metabolite:0x00007fecd3db2ac8>

Structure for #<Metabolite:0x00007fecd3db2ac8>

3D Structure for #<Metabolite:0x00007fecd3db2ac8>