MiMeDB: Showing metabocard for CDP-1,2-Dioctadecanoylglycerol (MMDBc0031599)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2021-11-18 01:40:53 UTC

Update Date

2022-08-31 18:22:22 UTC

Metabolite ID

MMDBc0031599

Metabolite Identification

Common Name

CDP-1,2-Dioctadecanoylglycerol

Description

Cdp-1,2-dioctadecanoylglycerol belongs to the class of CDP-Diacylglycerols. These are glycerolipids containing a diacylglycerol, with a cytidine diphosphate attached to the oxygen O1 or O2 of the glycerol part. (inferred from compound structure)

Structure

MOL SDF PDB SMILES InChI

49859559
  Mrv0541 07101212442D          

155156  0  0  1  0            999 V2000
    5.6851   -0.1742    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
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    2.5848    0.4070    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0302    2.1140    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2002    0.4932    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0533    3.1690    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1701   -0.8417    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3526    0.3107    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    5.0177   -0.6592    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8110   -0.6693    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6014   -1.9179    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2726   -0.4105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0769   -1.5760    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    6.9043    0.0650    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7575   -1.0780    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  CHG  2   9  -1  14  -1
M  END

49859559
  Mrv0541 07101212442D          

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 36 41  1  0  0  0  0
 36 93  1  0  0  0  0
 36 94  1  0  0  0  0
 38 42  1  0  0  0  0
 38 95  1  0  0  0  0
 38 96  1  0  0  0  0
 39 43  1  0  0  0  0
 39 97  1  0  0  0  0
 39 98  1  0  0  0  0
 40 44  1  0  0  0  0
 40 99  1  0  0  0  0
 40100  1  0  0  0  0
 41 45  1  0  0  0  0
 41101  1  0  0  0  0
 41102  1  0  0  0  0
 42 46  1  0  0  0  0
 42103  1  0  0  0  0
 42104  1  0  0  0  0
 43 47  1  0  0  0  0
 43105  1  0  0  0  0
 43106  1  0  0  0  0
 44 48  1  0  0  0  0
 44107  1  0  0  0  0
 44108  1  0  0  0  0
 45 49  1  0  0  0  0
 45109  1  0  0  0  0
 45110  1  0  0  0  0
 46 50  1  0  0  0  0
 46111  1  0  0  0  0
 46112  1  0  0  0  0
 47 52  1  0  0  0  0
 47113  1  0  0  0  0
 47114  1  0  0  0  0
 48 51  1  0  0  0  0
 48115  1  0  0  0  0
 48116  1  0  0  0  0
 49 53  1  0  0  0  0
 49117  1  0  0  0  0
 49118  1  0  0  0  0
 50 54  1  0  0  0  0
 50119  1  0  0  0  0
 50120  1  0  0  0  0
 51 55  1  0  0  0  0
 51121  1  0  0  0  0
 51122  1  0  0  0  0
 52 56  1  0  0  0  0
 52123  1  0  0  0  0
 52124  1  0  0  0  0
 53 57  1  0  0  0  0
 53125  1  0  0  0  0
 53126  1  0  0  0  0
 54 58  1  0  0  0  0
 54127  1  0  0  0  0
 54128  1  0  0  0  0
 55 59  1  0  0  0  0
 55129  1  0  0  0  0
 55130  1  0  0  0  0
 56 60  1  0  0  0  0
 56131  1  0  0  0  0
 56132  1  0  0  0  0
 57 61  1  0  0  0  0
 57133  1  0  0  0  0
 57134  1  0  0  0  0
 58 64  1  0  0  0  0
 58137  1  0  0  0  0
 58138  1  0  0  0  0
 59 66  1  0  0  0  0
 59139  1  0  0  0  0
 59140  1  0  0  0  0
 60 67  1  0  0  0  0
 60141  1  0  0  0  0
 60142  1  0  0  0  0
 61 68  1  0  0  0  0
 61143  1  0  0  0  0
 61144  1  0  0  0  0
 62 63  1  0  0  0  0
 62 65  1  0  0  0  0
 62145  1  0  0  0  0
 63146  1  0  0  0  0
 63147  1  0  0  0  0
 65148  1  0  0  0  0
 65149  1  0  0  0  0
 67150  1  0  0  0  0
 67151  1  0  0  0  0
 67152  1  0  0  0  0
 68153  1  0  0  0  0
 68154  1  0  0  0  0
 68155  1  0  0  0  0
M  CHG  2   9  -1  14  -1
M  END
> <DATABASE_ID>
MMDBc0031599

> <DATABASE_NAME>
MIME

> <SMILES>
[H]O[C@@]1([H])[C@@]([H])(O[C@]([H])(C([H])([H])OP([O-])(=O)OP([O-])(=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])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])C([H])([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])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])[C@@]1([H])O[H])N1C([H])=C([H])C(=NC1=O)N([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C48H89N3O15P2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-43(52)61-37-40(64-44(53)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2)38-62-67(57,58)66-68(59,60)63-39-41-45(54)46(55)47(65-41)51-36-35-42(49)50-48(51)56/h35-36,40-41,45-47,54-55H,3-34,37-39H2,1-2H3,(H,57,58)(H,59,60)(H2,49,50,56)/p-2/t40-,41-,45-,46-,47-/m1/s1

> <INCHI_KEY>
PDCWLWQTNQCGRI-IGIWICMZSA-L

> <FORMULA>
C48H87N3O15P2

> <MOLECULAR_WEIGHT>
1008.163

> <EXACT_MASS>
1007.561242153

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_AVERAGE_POLARIZABILITY>
113.96848276180916

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
-2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R)-2,3-bis(octadecanoyloxy)propyl ({[(2R,3S,4R,5R)-5-(4-amino-2-oxo-1,2-dihydropyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphonato}oxy)phosphonate

> <ALOGPS_LOGP>
6.94

> <JCHEM_LOGP>
11.060653454425577

> <ALOGPS_LOGS>
-5.67

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.252975851119642

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8590453461367051

> <JCHEM_PKA_STRONGEST_BASIC>
-0.5215044803626351

> <JCHEM_POLAR_SURFACE_AREA>
268.92999999999995

> <JCHEM_REFRACTIVITY>
256.3711

> <JCHEM_ROTATABLE_BOND_COUNT>
46

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.23e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-2,3-bis(octadecanoyloxy)propyl {[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphonato}oxyphosphonate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 10-JUL-12   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: 49859559                                          
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   10-JUL-12         0                                  
HETATM    1  P   UNK     0      10.612  -0.325   0.000  0.00  0.00           P+0
HETATM    2  P   UNK     0      13.049  -1.410   0.000  0.00  0.00           P+0
HETATM    3  O   UNK     0       7.746   3.470   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0       4.825   0.760   0.000  0.00  0.00           O+0
HETATM    5  O   UNK     0       3.790   3.946   0.000  0.00  0.00           O+0
HETATM    6  O   UNK     0       9.707   0.921   0.000  0.00  0.00           O+0
HETATM    7  O   UNK     0       3.833   5.915   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0      11.517  -1.571   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0      11.858   0.580   0.000  0.00  0.00           O-1
HETATM   10  O   UNK     0       9.366  -1.230   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0      14.581  -1.249   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0      17.923  -3.580   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0      19.175  -0.766   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0      13.210  -2.942   0.000  0.00  0.00           O-1
HETATM   15  O   UNK     0      12.888   0.121   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0      20.081  -2.012   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0      18.897   1.887   0.000  0.00  0.00           O+0
HETATM   18  N   UNK     0       6.500   5.915   0.000  0.00  0.00           N+0
HETATM   19  N   UNK     0       5.167   8.225   0.000  0.00  0.00           N+0
HETATM   20  N   UNK     0       6.500  10.536   0.000  0.00  0.00           N+0
HETATM   21  C   UNK     0       5.730   2.006   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       5.254   3.470   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       7.270   2.006   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       6.500   4.375   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       8.175   0.760   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       7.834   6.685   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       5.167   6.685   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       7.834   8.225   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      29.202  -7.759   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      30.107  -9.005   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      28.434   6.912   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      29.965   7.073   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      27.670  -7.920   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      31.638  -8.844   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      27.807   5.505   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      30.592   8.480   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       6.500   8.996   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      26.765  -6.674   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      32.544 -10.090   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      26.276   5.344   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      32.124   8.641   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      25.233  -6.835   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      34.075  -9.929   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      25.649   3.937   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      32.750  10.048   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      24.328  -5.589   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      34.980 -11.175   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      24.118   3.776   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      34.281  10.209   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      22.796  -5.750   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      23.491   2.370   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      36.512 -11.014   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      34.908  11.616   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      21.891  -4.504   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      21.960   2.208   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0      37.417 -12.260   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0      36.439  11.777   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0      20.359  -4.665   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0      21.334   0.802   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0      38.949 -12.099   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0      37.066  13.183   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0      17.018  -2.334   0.000  0.00  0.00           C+0
HETATM   63  C   UNK     0      15.486  -2.495   0.000  0.00  0.00           C+0
HETATM   64  C   UNK     0      19.454  -3.419   0.000  0.00  0.00           C+0
HETATM   65  C   UNK     0      17.644  -0.927   0.000  0.00  0.00           C+0
HETATM   66  C   UNK     0      19.802   0.641   0.000  0.00  0.00           C+0
HETATM   67  C   UNK     0      39.854 -13.345   0.000  0.00  0.00           C+0
HETATM   68  C   UNK     0      38.597  13.345   0.000  0.00  0.00           C+0
HETATM   69  H   UNK     0       6.164   1.155   0.000  0.00  0.00           H+0
HETATM   70  H   UNK     0       5.105   4.413   0.000  0.00  0.00           H+0
HETATM   71  H   UNK     0       8.213   2.155   0.000  0.00  0.00           H+0
HETATM   72  H   UNK     0       5.649   4.809   0.000  0.00  0.00           H+0
HETATM   73  H   UNK     0       7.317   0.341   0.000  0.00  0.00           H+0
HETATM   74  H   UNK     0       8.439  -0.158   0.000  0.00  0.00           H+0
HETATM   75  H   UNK     0       5.213  -0.113   0.000  0.00  0.00           H+0
HETATM   76  H   UNK     0       3.080   3.307   0.000  0.00  0.00           H+0
HETATM   77  H   UNK     0       8.661   6.208   0.000  0.00  0.00           H+0
HETATM   78  H   UNK     0       8.661   8.703   0.000  0.00  0.00           H+0
HETATM   79  H   UNK     0      30.060  -7.340   0.000  0.00  0.00           H+0
HETATM   80  H   UNK     0      28.938  -6.841   0.000  0.00  0.00           H+0
HETATM   81  H   UNK     0      29.249  -9.423   0.000  0.00  0.00           H+0
HETATM   82  H   UNK     0      30.370  -9.923   0.000  0.00  0.00           H+0
HETATM   83  H   UNK     0      28.500   7.865   0.000  0.00  0.00           H+0
HETATM   84  H   UNK     0      27.507   7.143   0.000  0.00  0.00           H+0
HETATM   85  H   UNK     0      29.899   6.121   0.000  0.00  0.00           H+0
HETATM   86  H   UNK     0      30.892   6.842   0.000  0.00  0.00           H+0
HETATM   87  H   UNK     0      26.812  -8.338   0.000  0.00  0.00           H+0
HETATM   88  H   UNK     0      27.933  -8.838   0.000  0.00  0.00           H+0
HETATM   89  H   UNK     0      32.496  -8.425   0.000  0.00  0.00           H+0
HETATM   90  H   UNK     0      31.375  -7.926   0.000  0.00  0.00           H+0
HETATM   91  H   UNK     0      27.741   4.553   0.000  0.00  0.00           H+0
HETATM   92  H   UNK     0      28.734   5.274   0.000  0.00  0.00           H+0
HETATM   93  H   UNK     0      30.658   9.432   0.000  0.00  0.00           H+0
HETATM   94  H   UNK     0      29.665   8.711   0.000  0.00  0.00           H+0
HETATM   95  H   UNK     0      27.623  -6.255   0.000  0.00  0.00           H+0
HETATM   96  H   UNK     0      26.502  -5.756   0.000  0.00  0.00           H+0
HETATM   97  H   UNK     0      31.685 -10.508   0.000  0.00  0.00           H+0
HETATM   98  H   UNK     0      32.807 -11.008   0.000  0.00  0.00           H+0
HETATM   99  H   UNK     0      26.343   6.297   0.000  0.00  0.00           H+0
HETATM  100  H   UNK     0      25.349   5.575   0.000  0.00  0.00           H+0
HETATM  101  H   UNK     0      32.057   7.688   0.000  0.00  0.00           H+0
HETATM  102  H   UNK     0      33.050   8.410   0.000  0.00  0.00           H+0
HETATM  103  H   UNK     0      24.375  -7.253   0.000  0.00  0.00           H+0
HETATM  104  H   UNK     0      25.496  -7.753   0.000  0.00  0.00           H+0
HETATM  105  H   UNK     0      34.933  -9.510   0.000  0.00  0.00           H+0
HETATM  106  H   UNK     0      33.812  -9.011   0.000  0.00  0.00           H+0
HETATM  107  H   UNK     0      25.583   2.985   0.000  0.00  0.00           H+0
HETATM  108  H   UNK     0      26.576   3.706   0.000  0.00  0.00           H+0
HETATM  109  H   UNK     0      32.816  11.000   0.000  0.00  0.00           H+0
HETATM  110  H   UNK     0      31.823  10.279   0.000  0.00  0.00           H+0
HETATM  111  H   UNK     0      25.186  -5.170   0.000  0.00  0.00           H+0
HETATM  112  H   UNK     0      24.065  -4.671   0.000  0.00  0.00           H+0
HETATM  113  H   UNK     0      34.122 -11.593   0.000  0.00  0.00           H+0
HETATM  114  H   UNK     0      35.244 -12.093   0.000  0.00  0.00           H+0
HETATM  115  H   UNK     0      24.184   4.729   0.000  0.00  0.00           H+0
HETATM  116  H   UNK     0      23.191   4.007   0.000  0.00  0.00           H+0
HETATM  117  H   UNK     0      34.215   9.256   0.000  0.00  0.00           H+0
HETATM  118  H   UNK     0      35.208   9.978   0.000  0.00  0.00           H+0
HETATM  119  H   UNK     0      21.938  -6.168   0.000  0.00  0.00           H+0
HETATM  120  H   UNK     0      23.059  -6.668   0.000  0.00  0.00           H+0
HETATM  121  H   UNK     0      23.425   1.417   0.000  0.00  0.00           H+0
HETATM  122  H   UNK     0      24.418   2.138   0.000  0.00  0.00           H+0
HETATM  123  H   UNK     0      37.370 -10.595   0.000  0.00  0.00           H+0
HETATM  124  H   UNK     0      36.249 -10.096   0.000  0.00  0.00           H+0
HETATM  125  H   UNK     0      34.974  12.568   0.000  0.00  0.00           H+0
HETATM  126  H   UNK     0      33.981  11.847   0.000  0.00  0.00           H+0
HETATM  127  H   UNK     0      22.749  -4.085   0.000  0.00  0.00           H+0
HETATM  128  H   UNK     0      21.628  -3.586   0.000  0.00  0.00           H+0
HETATM  129  H   UNK     0      22.027   3.161   0.000  0.00  0.00           H+0
HETATM  130  H   UNK     0      21.033   2.439   0.000  0.00  0.00           H+0
HETATM  131  H   UNK     0      36.559 -12.678   0.000  0.00  0.00           H+0
HETATM  132  H   UNK     0      37.680 -13.177   0.000  0.00  0.00           H+0
HETATM  133  H   UNK     0      36.373  10.824   0.000  0.00  0.00           H+0
HETATM  134  H   UNK     0      37.366  11.546   0.000  0.00  0.00           H+0
HETATM  135  H   UNK     0       7.327  11.013   0.000  0.00  0.00           H+0
HETATM  136  H   UNK     0       5.673  11.013   0.000  0.00  0.00           H+0
HETATM  137  H   UNK     0      19.501  -5.084   0.000  0.00  0.00           H+0
HETATM  138  H   UNK     0      20.623  -5.583   0.000  0.00  0.00           H+0
HETATM  139  H   UNK     0      21.267  -0.151   0.000  0.00  0.00           H+0
HETATM  140  H   UNK     0      22.260   0.571   0.000  0.00  0.00           H+0
HETATM  141  H   UNK     0      39.807 -11.680   0.000  0.00  0.00           H+0
HETATM  142  H   UNK     0      38.686 -11.181   0.000  0.00  0.00           H+0
HETATM  143  H   UNK     0      37.132  14.136   0.000  0.00  0.00           H+0
HETATM  144  H   UNK     0      36.139  13.415   0.000  0.00  0.00           H+0
HETATM  145  H   UNK     0      16.629  -3.207   0.000  0.00  0.00           H+0
HETATM  146  H   UNK     0      14.628  -2.914   0.000  0.00  0.00           H+0
HETATM  147  H   UNK     0      15.749  -3.413   0.000  0.00  0.00           H+0
HETATM  148  H   UNK     0      17.710   0.025   0.000  0.00  0.00           H+0
HETATM  149  H   UNK     0      16.717  -0.696   0.000  0.00  0.00           H+0
HETATM  150  H   UNK     0      39.082 -13.906   0.000  0.00  0.00           H+0
HETATM  151  H   UNK     0      40.415 -14.117   0.000  0.00  0.00           H+0
HETATM  152  H   UNK     0      40.627 -12.783   0.000  0.00  0.00           H+0
HETATM  153  H   UNK     0      38.697  12.395   0.000  0.00  0.00           H+0
HETATM  154  H   UNK     0      39.547  13.444   0.000  0.00  0.00           H+0
HETATM  155  H   UNK     0      38.498  14.294   0.000  0.00  0.00           H+0
CONECT    1    6    8    9   10                                             
CONECT    2    8   11   14   15                                             
CONECT    3   23   24                                                       
CONECT    4   21   75                                                       
CONECT    5   22   76                                                       
CONECT    6    1   25                                                       
CONECT    7   27                                                            
CONECT    8    1    2                                                       
CONECT    9    1                                                            
CONECT   10    1                                                            
CONECT   11    2   63                                                       
CONECT   12   62   64                                                       
CONECT   13   65   66                                                       
CONECT   14    2                                                            
CONECT   15    2                                                            
CONECT   16   64                                                            
CONECT   17   66                                                            
CONECT   18   24   26   27                                                  
CONECT   19   27   37                                                       
CONECT   20   37  135  136                                                  
CONECT   21    4   22   23   69                                             
CONECT   22    5   21   24   70                                             
CONECT   23    3   21   25   71                                             
CONECT   24    3   18   22   72                                             
CONECT   25    6   23   73   74                                             
CONECT   26   18   28   77                                                  
CONECT   27    7   18   19                                                  
CONECT   28   26   37   78                                                  
CONECT   29   30   33   79   80                                             
CONECT   30   29   34   81   82                                             
CONECT   31   32   35   83   84                                             
CONECT   32   31   36   85   86                                             
CONECT   33   29   38   87   88                                             
CONECT   34   30   39   89   90                                             
CONECT   35   31   40   91   92                                             
CONECT   36   32   41   93   94                                             
CONECT   37   19   20   28                                                  
CONECT   38   33   42   95   96                                             
CONECT   39   34   43   97   98                                             
CONECT   40   35   44   99  100                                             
CONECT   41   36   45  101  102                                             
CONECT   42   38   46  103  104                                             
CONECT   43   39   47  105  106                                             
CONECT   44   40   48  107  108                                             
CONECT   45   41   49  109  110                                             
CONECT   46   42   50  111  112                                             
CONECT   47   43   52  113  114                                             
CONECT   48   44   51  115  116                                             
CONECT   49   45   53  117  118                                             
CONECT   50   46   54  119  120                                             
CONECT   51   48   55  121  122                                             
CONECT   52   47   56  123  124                                             
CONECT   53   49   57  125  126                                             
CONECT   54   50   58  127  128                                             
CONECT   55   51   59  129  130                                             
CONECT   56   52   60  131  132                                             
CONECT   57   53   61  133  134                                             
CONECT   58   54   64  137  138                                             
CONECT   59   55   66  139  140                                             
CONECT   60   56   67  141  142                                             
CONECT   61   57   68  143  144                                             
CONECT   62   12   63   65  145                                             
CONECT   63   11   62  146  147                                             
CONECT   64   12   16   58                                                  
CONECT   65   13   62  148  149                                             
CONECT   66   13   17   59                                                  
CONECT   67   60  150  151  152                                             
CONECT   68   61  153  154  155                                             
CONECT   69   21                                                            
CONECT   70   22                                                            
CONECT   71   23                                                            
CONECT   72   24                                                            
CONECT   73   25                                                            
CONECT   74   25                                                            
CONECT   75    4                                                            
CONECT   76    5                                                            
CONECT   77   26                                                            
CONECT   78   28                                                            
CONECT   79   29                                                            
CONECT   80   29                                                            
CONECT   81   30                                                            
CONECT   82   30                                                            
CONECT   83   31                                                            
CONECT   84   31                                                            
CONECT   85   32                                                            
CONECT   86   32                                                            
CONECT   87   33                                                            
CONECT   88   33                                                            
CONECT   89   34                                                            
CONECT   90   34                                                            
CONECT   91   35                                                            
CONECT   92   35                                                            
CONECT   93   36                                                            
CONECT   94   36                                                            
CONECT   95   38                                                            
CONECT   96   38                                                            
CONECT   97   39                                                            
CONECT   98   39                                                            
CONECT   99   40                                                            
CONECT  100   40                                                            
CONECT  101   41                                                            
CONECT  102   41                                                            
CONECT  103   42                                                            
CONECT  104   42                                                            
CONECT  105   43                                                            
CONECT  106   43                                                            
CONECT  107   44                                                            
CONECT  108   44                                                            
CONECT  109   45                                                            
CONECT  110   45                                                            
CONECT  111   46                                                            
CONECT  112   46                                                            
CONECT  113   47                                                            
CONECT  114   47                                                            
CONECT  115   48                                                            
CONECT  116   48                                                            
CONECT  117   49                                                            
CONECT  118   49                                                            
CONECT  119   50                                                            
CONECT  120   50                                                            
CONECT  121   51                                                            
CONECT  122   51                                                            
CONECT  123   52                                                            
CONECT  124   52                                                            
CONECT  125   53                                                            
CONECT  126   53                                                            
CONECT  127   54                                                            
CONECT  128   54                                                            
CONECT  129   55                                                            
CONECT  130   55                                                            
CONECT  131   56                                                            
CONECT  132   56                                                            
CONECT  133   57                                                            
CONECT  134   57                                                            
CONECT  135   20                                                            
CONECT  136   20                                                            
CONECT  137   58                                                            
CONECT  138   58                                                            
CONECT  139   59                                                            
CONECT  140   59                                                            
CONECT  141   60                                                            
CONECT  142   60                                                            
CONECT  143   61                                                            
CONECT  144   61                                                            
CONECT  145   62                                                            
CONECT  146   63                                                            
CONECT  147   63                                                            
CONECT  148   65                                                            
CONECT  149   65                                                            
CONECT  150   67                                                            
CONECT  151   67                                                            
CONECT  152   67                                                            
CONECT  153   68                                                            
CONECT  154   68                                                            
CONECT  155   68                                                            
MASTER        0    0    0    0    0    0    0    0  155    0  312    0
END

Synonyms

Not Available

Molecular Formula

C₄₈H₈₇N₃O₁₅P₂

Average Mass

1008.163

Monoisotopic Mass

1007.561242153

IUPAC Name

(2R)-2,3-bis(octadecanoyloxy)propyl ({[(2R,3S,4R,5R)-5-(4-amino-2-oxo-1,2-dihydropyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphonato}oxy)phosphonate

Traditional Name

(2R)-2,3-bis(octadecanoyloxy)propyl {[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphonato}oxyphosphonate

CAS Registry Number

Not Available

SMILES

[H]O[C@@]1([H])[C@@]([H])(O[C@]([H])(C([H])([H])OP([O-])(=O)OP([O-])(=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])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])C([H])([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])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])[C@@]1([H])O[H])N1C([H])=C([H])C(=NC1=O)N([H])[H]

InChI Identifier

InChI=1S/C48H89N3O15P2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-43(52)61-37-40(64-44(53)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2)38-62-67(57,58)66-68(59,60)63-39-41-45(54)46(55)47(65-41)51-36-35-42(49)50-48(51)56/h35-36,40-41,45-47,54-55H,3-34,37-39H2,1-2H3,(H,57,58)(H,59,60)(H2,49,50,56)/p-2/t40-,41-,45-,46-,47-/m1/s1

InChI Key

PDCWLWQTNQCGRI-IGIWICMZSA-L

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as cdp-diacylglycerols. These are glycerolipids containing a diacylglycerol, with a cytidine diphosphate attached to the oxygen O1 or O2 of the glycerol part.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Glycerophospholipids

Sub Class

CDP-glycerols

Direct Parent

CDP-diacylglycerols

Alternative Parents

Substituents

Cdp-diacylglycerol
Pyrimidine ribonucleoside diphosphate
Diacyl-glycerol-3-pyrophosphate
Pentose-5-phosphate
Pentose phosphate
N-glycosyl compound
Glycosyl compound
Pentose monosaccharide
Organic pyrophosphate
Monosaccharide phosphate
Pyrimidone
Fatty acid ester
Aminopyrimidine
Fatty acyl
Imidolactam
Alkyl phosphate
Pyrimidine
Phosphoric acid ester
Organic phosphoric acid derivative
Monosaccharide
Hydropyrimidine
Dicarboxylic acid or derivatives
Heteroaromatic compound
Tetrahydrofuran
Secondary alcohol
Carboxylic acid ester
Amino acid or derivatives
1,2-diol
Oxacycle
Azacycle
Organoheterocyclic compound
Carboxylic acid derivative
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Primary amine
Organooxygen compound
Organonitrogen compound
Carbonyl group
Amine
Alcohol
Organic anion
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Physical Properties

State

Expected Solid

Predicted Properties

Property	Value	Source
Water Solubility	0.0022 g/L	ALOGPS
logP	6.94	ALOGPS
logP	11.06	ChemAxon
logS	-5.7	ALOGPS
pKa (Strongest Acidic)	1.86	ChemAxon
pKa (Strongest Basic)	-0.52	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	12	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	268.93 Å²	ChemAxon
Rotatable Bond Count	46	ChemAxon
Refractivity	256.37 m³·mol⁻¹	ChemAxon
Polarizability	113.97 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	Deposition Date	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0a4i-9030000000-e1a064a9abea7e6c72c1	2015-09-14	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0a4r-9270000002-acbd6c380a809f73c4f4	2015-09-14	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-07g0-4982000000-4753db19d8f2995f1435	2015-09-14	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0a59-9050000001-77fe6ca4756044deb06f	2015-09-15	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0pc0-9370000000-444456fa8f11cc184314	2015-09-15	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-001i-7390000000-fb009b9fa023ac5f170d	2015-09-15	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Feces

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
Bacteria	Proteobacteria	1	Human ; Human feces; Human feces; pleural fluid plaque; bal; Human stool	Unknown

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
Human Feces	Detected but not Quantified									HMDB

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

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

49859559

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

General References

Keseler IM, Collado-Vides J, Santos-Zavaleta A, Peralta-Gil M, Gama-Castro S, Muniz-Rascado L, Bonavides-Martinez C, Paley S, Krummenacker M, Altman T, Kaipa P, Spaulding A, Pacheco J, Latendresse M, Fulcher C, Sarker M, Shearer AG, Mackie A, Paulsen I, Gunsalus RP, Karp PD: EcoCyc: a comprehensive database of Escherichia coli biology. Nucleic Acids Res. 2011 Jan;39(Database issue):D583-90. doi: 10.1093/nar/gkq1143. Epub 2010 Nov 21. [PubMed:21097882 ]
Kanehisa M, Goto S, Sato Y, Furumichi M, Tanabe M: KEGG for integration and interpretation of large-scale molecular data sets. Nucleic Acids Res. 2012 Jan;40(Database issue):D109-14. doi: 10.1093/nar/gkr988. Epub 2011 Nov 10. [PubMed:22080510 ]

Showing metabocard for CDP-1,2-Dioctadecanoylglycerol (MMDBc0031599)

MOL for #<Metabolite:0x00007fecdb70f1f0>

3D MOL for #<Metabolite:0x00007fecdb70f1f0>

3D SDF for #<Metabolite:0x00007fecdb70f1f0>

3D-SDF for #<Metabolite:0x00007fecdb70f1f0>

PDB for #<Metabolite:0x00007fecdb70f1f0>

3D PDB for #<Metabolite:0x00007fecdb70f1f0>

SMILES for #<Metabolite:0x00007fecdb70f1f0>

INCHI for #<Metabolite:0x00007fecdb70f1f0>

Structure for #<Metabolite:0x00007fecdb70f1f0>

3D Structure for #<Metabolite:0x00007fecdb70f1f0>