NP-MRD: Showing NP-Card for 1,2-di-(13-methyltetradecanoyl)-3-(13-methyltetradecyl)glycerol (NP0006589)

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Record Information

Version

2.0

Created at

2020-12-09 03:33:42 UTC

Updated at

2021-07-15 16:55:14 UTC

NP-MRD ID

NP0006589

Secondary Accession Numbers

None

Natural Product Identification

Common Name

1,2-di-(13-methyltetradecanoyl)-3-(13-methyltetradecyl)glycerol

Provided By

NPAtlas

Description

Tg(o-14:0(13Me)_14:0(13Me)_14:0(13Me)) belongs to the class of organic compounds known as alkyldiacylglycerols. These are triradylglycerols that carry exactly two acyl chains attached to the glycerol moiety through an ester linkage, and one attached through an ester linkage. Thus, TG(O-14:0(13Me)_14:0(13Me)_14:0(13Me)) is considered to be a triradylglycerol. 1,2-di-(13-methyltetradecanoyl)-3-(13-methyltetradecyl)glycerol is found in Myxococcus xanthus. 1,2-di-(13-methyltetradecanoyl)-3-(13-methyltetradecyl)glycerol was first documented in 2006 (PMID: 16990257). Based on a literature review very few articles have been published on Tg(o-14:0(13Me)_14:0(13Me)_14:0(13Me)).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652307012119063D          

147146  0  0  0  0            999 V2000
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   -0.9148   -1.1507   -8.7039 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5112   -1.3916   -8.1383 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3436   -2.2285   -6.9221 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3114   -3.7114   -7.1994 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1503   -4.5136   -5.9264 C   0  0  1  0  0  0  0  0  0  0  0  0
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M  END

     RDKit          3D

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M  END


  Mrv1652307012119063D          

147146  0  0  0  0            999 V2000
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 30105  1  0  0  0  0
 31106  1  0  0  0  0
 31107  1  0  0  0  0
 32108  1  0  0  0  0
 32109  1  0  0  0  0
 33110  1  0  0  0  0
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 34112  1  6  0  0  0
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 40119  1  0  0  0  0
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 47133  1  0  0  0  0
 47134  1  0  0  0  0
 48135  1  0  0  0  0
 48136  1  0  0  0  0
 49137  1  0  0  0  0
 49138  1  0  0  0  0
 50139  1  0  0  0  0
 50140  1  0  0  0  0
 51141  1  1  0  0  0
 52142  1  0  0  0  0
 52143  1  0  0  0  0
 52144  1  0  0  0  0
 53145  1  0  0  0  0
 53146  1  0  0  0  0
 53147  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0006589

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]C([H])([H])C([H])(C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C(=O)OC([H])([H])[C@]([H])(OC(=O)C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])OC([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C48H94O5/c1-43(2)35-29-23-17-11-7-8-16-22-28-34-40-51-41-46(53-48(50)39-33-27-21-15-10-13-19-25-31-37-45(5)6)42-52-47(49)38-32-26-20-14-9-12-18-24-30-36-44(3)4/h43-46H,7-42H2,1-6H3/t46-/m1/s1

> <INCHI_KEY>
KVQANZNUZBQHOF-UHFFFAOYSA-N

> <FORMULA>
C48H94O5

> <MOLECULAR_WEIGHT>
751.275

> <EXACT_MASS>
750.710126127

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
147

> <JCHEM_AVERAGE_POLARIZABILITY>
96.16630372700929

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R)-1-[(13-methyltetradecanoyl)oxy]-3-[(13-methyltetradecyl)oxy]propan-2-yl 13-methyltetradecanoate

> <ALOGPS_LOGP>
10.40

> <JCHEM_LOGP>
17.498588579333333

> <ALOGPS_LOGS>
-7.85

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.140450214907895

> <JCHEM_POLAR_SURFACE_AREA>
61.830000000000005

> <JCHEM_REFRACTIVITY>
227.57550000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
44

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.05e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-1-[(13-methyltetradecanoyl)oxy]-3-[(13-methyltetradecyl)oxy]propan-2-yl 13-methyltetradecanoate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

147146  0  0  0  0  0  0  0  0999 V2000
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    5.6210   -4.7436   -2.9009 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5274   -5.9250   -1.4851 H   0  0  0  0  0  0  0  0  0  0  0  0
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  2  3  1  0
  2  4  1  0
  4  5  1  0
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M  END

HEADER    PROTEIN                                 01-JUL-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   01-JUL-21         0                                  
HETATM    1  C   UNK     0       0.847  -0.575 -10.320  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.454  -1.530  -9.184  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.915  -1.151  -8.704  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.511  -1.392  -8.138  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.344  -2.228  -6.922  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.311  -3.711  -7.199  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.150  -4.514  -5.926  0.00  0.00           C+0
HETATM    8  C   UNK     0      -0.130  -4.171  -5.187  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.356  -4.444  -6.020  0.00  0.00           C+0
HETATM   10  C   UNK     0      -2.593  -4.083  -5.242  0.00  0.00           C+0
HETATM   11  C   UNK     0      -2.666  -2.643  -4.844  0.00  0.00           C+0
HETATM   12  C   UNK     0      -3.957  -2.317  -4.075  0.00  0.00           C+0
HETATM   13  C   UNK     0      -3.924  -0.864  -3.724  0.00  0.00           C+0
HETATM   14  C   UNK     0      -5.088  -0.335  -2.990  0.00  0.00           C+0
HETATM   15  C   UNK     0      -5.394  -0.937  -1.667  0.00  0.00           C+0
HETATM   16  O   UNK     0      -4.375  -0.853  -0.748  0.00  0.00           O+0
HETATM   17  C   UNK     0      -4.771  -1.308   0.505  0.00  0.00           C+0
HETATM   18  C   UNK     0      -3.647  -1.250   1.503  0.00  0.00           C+0
HETATM   19  C   UNK     0      -4.174  -1.602   2.900  0.00  0.00           C+0
HETATM   20  O   UNK     0      -3.134  -1.413   3.840  0.00  0.00           O+0
HETATM   21  C   UNK     0      -3.285  -1.667   5.175  0.00  0.00           C+0
HETATM   22  O   UNK     0      -4.374  -2.097   5.623  0.00  0.00           O+0
HETATM   23  C   UNK     0      -2.179  -1.450   6.159  0.00  0.00           C+0
HETATM   24  C   UNK     0      -1.149  -0.493   5.585  0.00  0.00           C+0
HETATM   25  C   UNK     0      -1.728   0.870   5.272  0.00  0.00           C+0
HETATM   26  C   UNK     0      -2.262   1.550   6.514  0.00  0.00           C+0
HETATM   27  C   UNK     0      -1.174   1.766   7.539  0.00  0.00           C+0
HETATM   28  C   UNK     0      -0.066   2.641   7.033  0.00  0.00           C+0
HETATM   29  C   UNK     0      -0.527   4.037   6.690  0.00  0.00           C+0
HETATM   30  C   UNK     0       0.674   4.803   6.181  0.00  0.00           C+0
HETATM   31  C   UNK     0       0.387   6.222   5.851  0.00  0.00           C+0
HETATM   32  C   UNK     0      -0.668   6.463   4.813  0.00  0.00           C+0
HETATM   33  C   UNK     0      -0.342   5.867   3.489  0.00  0.00           C+0
HETATM   34  C   UNK     0      -1.409   6.124   2.451  0.00  0.00           C+0
HETATM   35  C   UNK     0      -2.754   5.585   2.795  0.00  0.00           C+0
HETATM   36  C   UNK     0      -0.951   5.503   1.151  0.00  0.00           C+0
HETATM   37  O   UNK     0      -3.167   0.081   1.491  0.00  0.00           O+0
HETATM   38  C   UNK     0      -1.818   0.248   1.236  0.00  0.00           C+0
HETATM   39  O   UNK     0      -1.134  -0.790   1.045  0.00  0.00           O+0
HETATM   40  C   UNK     0      -1.119   1.559   1.169  0.00  0.00           C+0
HETATM   41  C   UNK     0       0.373   1.358   0.965  0.00  0.00           C+0
HETATM   42  C   UNK     0       1.108   2.659   0.855  0.00  0.00           C+0
HETATM   43  C   UNK     0       2.579   2.472   0.684  0.00  0.00           C+0
HETATM   44  C   UNK     0       2.920   1.645  -0.529  0.00  0.00           C+0
HETATM   45  C   UNK     0       4.442   1.501  -0.656  0.00  0.00           C+0
HETATM   46  C   UNK     0       4.705   0.620  -1.856  0.00  0.00           C+0
HETATM   47  C   UNK     0       6.187   0.406  -2.085  0.00  0.00           C+0
HETATM   48  C   UNK     0       6.867  -0.208  -0.912  0.00  0.00           C+0
HETATM   49  C   UNK     0       6.359  -1.533  -0.470  0.00  0.00           C+0
HETATM   50  C   UNK     0       6.455  -2.616  -1.499  0.00  0.00           C+0
HETATM   51  C   UNK     0       5.917  -3.920  -0.946  0.00  0.00           C+0
HETATM   52  C   UNK     0       4.485  -3.821  -0.535  0.00  0.00           C+0
HETATM   53  C   UNK     0       6.073  -5.057  -1.928  0.00  0.00           C+0
HETATM   54  H   UNK     0       0.384   0.425 -10.145  0.00  0.00           H+0
HETATM   55  H   UNK     0       0.523  -0.970 -11.305  0.00  0.00           H+0
HETATM   56  H   UNK     0       1.941  -0.403 -10.313  0.00  0.00           H+0
HETATM   57  H   UNK     0       0.407  -2.530  -9.645  0.00  0.00           H+0
HETATM   58  H   UNK     0      -0.804  -0.666  -7.713  0.00  0.00           H+0
HETATM   59  H   UNK     0      -1.529  -2.069  -8.502  0.00  0.00           H+0
HETATM   60  H   UNK     0      -1.420  -0.504  -9.454  0.00  0.00           H+0
HETATM   61  H   UNK     0       1.451  -0.315  -7.789  0.00  0.00           H+0
HETATM   62  H   UNK     0       2.514  -1.464  -8.610  0.00  0.00           H+0
HETATM   63  H   UNK     0       0.502  -1.859  -6.339  0.00  0.00           H+0
HETATM   64  H   UNK     0       2.258  -2.058  -6.288  0.00  0.00           H+0
HETATM   65  H   UNK     0       0.500  -3.889  -7.931  0.00  0.00           H+0
HETATM   66  H   UNK     0       2.303  -3.999  -7.618  0.00  0.00           H+0
HETATM   67  H   UNK     0       1.126  -5.590  -6.183  0.00  0.00           H+0
HETATM   68  H   UNK     0       2.015  -4.285  -5.281  0.00  0.00           H+0
HETATM   69  H   UNK     0      -0.089  -3.189  -4.721  0.00  0.00           H+0
HETATM   70  H   UNK     0      -0.178  -4.915  -4.336  0.00  0.00           H+0
HETATM   71  H   UNK     0      -1.437  -5.534  -6.264  0.00  0.00           H+0
HETATM   72  H   UNK     0      -1.313  -3.905  -6.998  0.00  0.00           H+0
HETATM   73  H   UNK     0      -2.620  -4.761  -4.349  0.00  0.00           H+0
HETATM   74  H   UNK     0      -3.491  -4.347  -5.874  0.00  0.00           H+0
HETATM   75  H   UNK     0      -2.640  -1.998  -5.764  0.00  0.00           H+0
HETATM   76  H   UNK     0      -1.802  -2.381  -4.208  0.00  0.00           H+0
HETATM   77  H   UNK     0      -4.805  -2.547  -4.747  0.00  0.00           H+0
HETATM   78  H   UNK     0      -4.026  -2.985  -3.217  0.00  0.00           H+0
HETATM   79  H   UNK     0      -3.860  -0.291  -4.696  0.00  0.00           H+0
HETATM   80  H   UNK     0      -2.959  -0.597  -3.212  0.00  0.00           H+0
HETATM   81  H   UNK     0      -5.997  -0.473  -3.652  0.00  0.00           H+0
HETATM   82  H   UNK     0      -4.957   0.770  -2.877  0.00  0.00           H+0
HETATM   83  H   UNK     0      -5.752  -1.986  -1.727  0.00  0.00           H+0
HETATM   84  H   UNK     0      -6.256  -0.360  -1.228  0.00  0.00           H+0
HETATM   85  H   UNK     0      -5.676  -0.743   0.879  0.00  0.00           H+0
HETATM   86  H   UNK     0      -5.091  -2.380   0.400  0.00  0.00           H+0
HETATM   87  H   UNK     0      -2.874  -1.968   1.257  0.00  0.00           H+0
HETATM   88  H   UNK     0      -4.389  -2.690   2.873  0.00  0.00           H+0
HETATM   89  H   UNK     0      -5.103  -1.087   3.140  0.00  0.00           H+0
HETATM   90  H   UNK     0      -2.568  -1.044   7.103  0.00  0.00           H+0
HETATM   91  H   UNK     0      -1.694  -2.413   6.389  0.00  0.00           H+0
HETATM   92  H   UNK     0      -0.711  -0.959   4.658  0.00  0.00           H+0
HETATM   93  H   UNK     0      -0.332  -0.375   6.317  0.00  0.00           H+0
HETATM   94  H   UNK     0      -2.594   0.717   4.600  0.00  0.00           H+0
HETATM   95  H   UNK     0      -0.918   1.462   4.819  0.00  0.00           H+0
HETATM   96  H   UNK     0      -2.743   2.506   6.301  0.00  0.00           H+0
HETATM   97  H   UNK     0      -3.017   0.886   6.963  0.00  0.00           H+0
HETATM   98  H   UNK     0      -0.746   0.817   7.894  0.00  0.00           H+0
HETATM   99  H   UNK     0      -1.648   2.247   8.425  0.00  0.00           H+0
HETATM  100  H   UNK     0       0.680   2.733   7.850  0.00  0.00           H+0
HETATM  101  H   UNK     0       0.453   2.207   6.164  0.00  0.00           H+0
HETATM  102  H   UNK     0      -1.349   4.043   5.944  0.00  0.00           H+0
HETATM  103  H   UNK     0      -0.902   4.588   7.579  0.00  0.00           H+0
HETATM  104  H   UNK     0       1.194   4.253   5.363  0.00  0.00           H+0
HETATM  105  H   UNK     0       1.409   4.805   7.027  0.00  0.00           H+0
HETATM  106  H   UNK     0       1.365   6.672   5.493  0.00  0.00           H+0
HETATM  107  H   UNK     0       0.171   6.748   6.808  0.00  0.00           H+0
HETATM  108  H   UNK     0      -1.600   5.952   5.196  0.00  0.00           H+0
HETATM  109  H   UNK     0      -0.825   7.561   4.774  0.00  0.00           H+0
HETATM  110  H   UNK     0      -0.113   4.805   3.526  0.00  0.00           H+0
HETATM  111  H   UNK     0       0.581   6.390   3.100  0.00  0.00           H+0
HETATM  112  H   UNK     0      -1.498   7.213   2.250  0.00  0.00           H+0
HETATM  113  H   UNK     0      -3.492   6.111   2.117  0.00  0.00           H+0
HETATM  114  H   UNK     0      -2.884   4.502   2.532  0.00  0.00           H+0
HETATM  115  H   UNK     0      -3.088   5.824   3.817  0.00  0.00           H+0
HETATM  116  H   UNK     0       0.136   5.638   0.970  0.00  0.00           H+0
HETATM  117  H   UNK     0      -1.565   5.896   0.289  0.00  0.00           H+0
HETATM  118  H   UNK     0      -1.206   4.427   1.192  0.00  0.00           H+0
HETATM  119  H   UNK     0      -1.526   2.188   0.379  0.00  0.00           H+0
HETATM  120  H   UNK     0      -1.305   2.058   2.144  0.00  0.00           H+0
HETATM  121  H   UNK     0       0.735   0.835   1.872  0.00  0.00           H+0
HETATM  122  H   UNK     0       0.516   0.739   0.039  0.00  0.00           H+0
HETATM  123  H   UNK     0       0.925   3.232   1.809  0.00  0.00           H+0
HETATM  124  H   UNK     0       0.745   3.312   0.050  0.00  0.00           H+0
HETATM  125  H   UNK     0       3.086   2.125   1.611  0.00  0.00           H+0
HETATM  126  H   UNK     0       3.029   3.490   0.490  0.00  0.00           H+0
HETATM  127  H   UNK     0       2.494   2.129  -1.421  0.00  0.00           H+0
HETATM  128  H   UNK     0       2.477   0.617  -0.432  0.00  0.00           H+0
HETATM  129  H   UNK     0       4.851   2.534  -0.816  0.00  0.00           H+0
HETATM  130  H   UNK     0       4.876   1.126   0.281  0.00  0.00           H+0
HETATM  131  H   UNK     0       4.119  -0.302  -1.794  0.00  0.00           H+0
HETATM  132  H   UNK     0       4.331   1.177  -2.755  0.00  0.00           H+0
HETATM  133  H   UNK     0       6.611   1.443  -2.196  0.00  0.00           H+0
HETATM  134  H   UNK     0       6.333  -0.100  -3.039  0.00  0.00           H+0
HETATM  135  H   UNK     0       6.894   0.546  -0.101  0.00  0.00           H+0
HETATM  136  H   UNK     0       7.942  -0.365  -1.217  0.00  0.00           H+0
HETATM  137  H   UNK     0       7.016  -1.848   0.396  0.00  0.00           H+0
HETATM  138  H   UNK     0       5.332  -1.499  -0.047  0.00  0.00           H+0
HETATM  139  H   UNK     0       7.550  -2.744  -1.730  0.00  0.00           H+0
HETATM  140  H   UNK     0       5.886  -2.335  -2.392  0.00  0.00           H+0
HETATM  141  H   UNK     0       6.534  -4.169  -0.045  0.00  0.00           H+0
HETATM  142  H   UNK     0       4.321  -3.210   0.385  0.00  0.00           H+0
HETATM  143  H   UNK     0       3.835  -3.487  -1.379  0.00  0.00           H+0
HETATM  144  H   UNK     0       4.122  -4.859  -0.286  0.00  0.00           H+0
HETATM  145  H   UNK     0       7.152  -5.335  -2.027  0.00  0.00           H+0
HETATM  146  H   UNK     0       5.621  -4.744  -2.901  0.00  0.00           H+0
HETATM  147  H   UNK     0       5.527  -5.925  -1.485  0.00  0.00           H+0
CONECT    1    2   54   55   56                                             
CONECT    2    1    3    4   57                                             
CONECT    3    2   58   59   60                                             
CONECT    4    2    5   61   62                                             
CONECT    5    4    6   63   64                                             
CONECT    6    5    7   65   66                                             
CONECT    7    6    8   67   68                                             
CONECT    8    7    9   69   70                                             
CONECT    9    8   10   71   72                                             
CONECT   10    9   11   73   74                                             
CONECT   11   10   12   75   76                                             
CONECT   12   11   13   77   78                                             
CONECT   13   12   14   79   80                                             
CONECT   14   13   15   81   82                                             
CONECT   15   14   16   83   84                                             
CONECT   16   15   17                                                       
CONECT   17   16   18   85   86                                             
CONECT   18   17   19   37   87                                             
CONECT   19   18   20   88   89                                             
CONECT   20   19   21                                                       
CONECT   21   20   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   24   90   91                                             
CONECT   24   23   25   92   93                                             
CONECT   25   24   26   94   95                                             
CONECT   26   25   27   96   97                                             
CONECT   27   26   28   98   99                                             
CONECT   28   27   29  100  101                                             
CONECT   29   28   30  102  103                                             
CONECT   30   29   31  104  105                                             
CONECT   31   30   32  106  107                                             
CONECT   32   31   33  108  109                                             
CONECT   33   32   34  110  111                                             
CONECT   34   33   35   36  112                                             
CONECT   35   34  113  114  115                                             
CONECT   36   34  116  117  118                                             
CONECT   37   18   38                                                       
CONECT   38   37   39   40                                                  
CONECT   39   38                                                            
CONECT   40   38   41  119  120                                             
CONECT   41   40   42  121  122                                             
CONECT   42   41   43  123  124                                             
CONECT   43   42   44  125  126                                             
CONECT   44   43   45  127  128                                             
CONECT   45   44   46  129  130                                             
CONECT   46   45   47  131  132                                             
CONECT   47   46   48  133  134                                             
CONECT   48   47   49  135  136                                             
CONECT   49   48   50  137  138                                             
CONECT   50   49   51  139  140                                             
CONECT   51   50   52   53  141                                             
CONECT   52   51  142  143  144                                             
CONECT   53   51  145  146  147                                             
CONECT   54    1                                                            
CONECT   55    1                                                            
CONECT   56    1                                                            
CONECT   57    2                                                            
CONECT   58    3                                                            
CONECT   59    3                                                            
CONECT   60    3                                                            
CONECT   61    4                                                            
CONECT   62    4                                                            
CONECT   63    5                                                            
CONECT   64    5                                                            
CONECT   65    6                                                            
CONECT   66    6                                                            
CONECT   67    7                                                            
CONECT   68    7                                                            
CONECT   69    8                                                            
CONECT   70    8                                                            
CONECT   71    9                                                            
CONECT   72    9                                                            
CONECT   73   10                                                            
CONECT   74   10                                                            
CONECT   75   11                                                            
CONECT   76   11                                                            
CONECT   77   12                                                            
CONECT   78   12                                                            
CONECT   79   13                                                            
CONECT   80   13                                                            
CONECT   81   14                                                            
CONECT   82   14                                                            
CONECT   83   15                                                            
CONECT   84   15                                                            
CONECT   85   17                                                            
CONECT   86   17                                                            
CONECT   87   18                                                            
CONECT   88   19                                                            
CONECT   89   19                                                            
CONECT   90   23                                                            
CONECT   91   23                                                            
CONECT   92   24                                                            
CONECT   93   24                                                            
CONECT   94   25                                                            
CONECT   95   25                                                            
CONECT   96   26                                                            
CONECT   97   26                                                            
CONECT   98   27                                                            
CONECT   99   27                                                            
CONECT  100   28                                                            
CONECT  101   28                                                            
CONECT  102   29                                                            
CONECT  103   29                                                            
CONECT  104   30                                                            
CONECT  105   30                                                            
CONECT  106   31                                                            
CONECT  107   31                                                            
CONECT  108   32                                                            
CONECT  109   32                                                            
CONECT  110   33                                                            
CONECT  111   33                                                            
CONECT  112   34                                                            
CONECT  113   35                                                            
CONECT  114   35                                                            
CONECT  115   35                                                            
CONECT  116   36                                                            
CONECT  117   36                                                            
CONECT  118   36                                                            
CONECT  119   40                                                            
CONECT  120   40                                                            
CONECT  121   41                                                            
CONECT  122   41                                                            
CONECT  123   42                                                            
CONECT  124   42                                                            
CONECT  125   43                                                            
CONECT  126   43                                                            
CONECT  127   44                                                            
CONECT  128   44                                                            
CONECT  129   45                                                            
CONECT  130   45                                                            
CONECT  131   46                                                            
CONECT  132   46                                                            
CONECT  133   47                                                            
CONECT  134   47                                                            
CONECT  135   48                                                            
CONECT  136   48                                                            
CONECT  137   49                                                            
CONECT  138   49                                                            
CONECT  139   50                                                            
CONECT  140   50                                                            
CONECT  141   51                                                            
CONECT  142   52                                                            
CONECT  143   52                                                            
CONECT  144   52                                                            
CONECT  145   53                                                            
CONECT  146   53                                                            
CONECT  147   53                                                            
MASTER        0    0    0    0    0    0    0    0  147    0  292    0
END

RDKit          3D

147146  0  0  0  0  0  0  0  0999 V2000
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M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
1-[(13-Methyltetradecanoyl)oxy]-3-[(13-methyltetradecyl)oxy]propan-2-yl 13-methyltetradecanoic acid	Generator

Chemical Formula

C₄₈H₉₄O₅

Average Mass

751.2750 Da

Monoisotopic Mass

750.71013 Da

IUPAC Name

(2R)-1-[(13-methyltetradecanoyl)oxy]-3-[(13-methyltetradecyl)oxy]propan-2-yl 13-methyltetradecanoate

Traditional Name

(2R)-1-[(13-methyltetradecanoyl)oxy]-3-[(13-methyltetradecyl)oxy]propan-2-yl 13-methyltetradecanoate

CAS Registry Number

Not Available

SMILES

CC(C)CCCCCCCCCCCCOCC(COC(=O)CCCCCCCCCCCC(C)C)OC(=O)CCCCCCCCCCCC(C)C

InChI Identifier

InChI=1S/C48H94O5/c1-43(2)35-29-23-17-11-7-8-16-22-28-34-40-51-41-46(53-48(50)39-33-27-21-15-10-13-19-25-31-37-45(5)6)42-52-47(49)38-32-26-20-14-9-12-18-24-30-36-44(3)4/h43-46H,7-42H2,1-6H3

InChI Key

KVQANZNUZBQHOF-UHFFFAOYSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Myxococcus xanthus	NPAtlas	16990257

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as alkyldiacylglycerols. These are triradylglycerols that carry exactly two acyl chains attached to the glycerol moiety through an ester linkage, and one attached through an ester linkage.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Glycerolipids

Sub Class

Triradylcglycerols

Direct Parent

Alkyldiacylglycerols

Alternative Parents

Substituents

Alkyldiacylglycerol
Glycerol ether
Fatty acid ester
Fatty acyl
Dicarboxylic acid or derivatives
Carboxylic acid ester
Ether
Dialkyl ether
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental 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

Predicted Properties

Property	Value	Source
logP	10.4	ALOGPS
logP	17.5	ChemAxon
logS	-7.8	ALOGPS
pKa (Strongest Basic)	-4.1	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	61.83 Å²	ChemAxon
Rotatable Bond Count	44	ChemAxon
Refractivity	227.58 m³·mol⁻¹	ChemAxon
Polarizability	96.17 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

External Links

NPAtlas ID

NPA024791

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

90891834

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Ring MW, Schwar G, Thiel V, Dickschat JS, Kroppenstedt RM, Schulz S, Bode HB: Novel iso-branched ether lipids as specific markers of developmental sporulation in the myxobacterium Myxococcus xanthus. J Biol Chem. 2006 Dec 1;281(48):36691-700. doi: 10.1074/jbc.M607616200. Epub 2006 Sep 20. [PubMed:16990257 ]

Showing NP-Card for 1,2-di-(13-methyltetradecanoyl)-3-(13-methyltetradecyl)glycerol (NP0006589)

MOL for NP0006589 (1,2-di-(13-methyltetradecanoyl)-3-(13-methyltetradecyl)glycerol)

3D MOL for NP0006589 (1,2-di-(13-methyltetradecanoyl)-3-(13-methyltetradecyl)glycerol)

3D SDF for NP0006589 (1,2-di-(13-methyltetradecanoyl)-3-(13-methyltetradecyl)glycerol)

3D-SDF for NP0006589 (1,2-di-(13-methyltetradecanoyl)-3-(13-methyltetradecyl)glycerol)

PDB for NP0006589 (1,2-di-(13-methyltetradecanoyl)-3-(13-methyltetradecyl)glycerol)

3D PDB for NP0006589 (1,2-di-(13-methyltetradecanoyl)-3-(13-methyltetradecyl)glycerol)

SMILES for NP0006589 (1,2-di-(13-methyltetradecanoyl)-3-(13-methyltetradecyl)glycerol)

INCHI for NP0006589 (1,2-di-(13-methyltetradecanoyl)-3-(13-methyltetradecyl)glycerol)

Structure for NP0006589 (1,2-di-(13-methyltetradecanoyl)-3-(13-methyltetradecyl)glycerol)

3D Structure for NP0006589 (1,2-di-(13-methyltetradecanoyl)-3-(13-methyltetradecyl)glycerol)