MiMeDB: Showing metabocard for CDP-1,2-didodecanoylglycerol (MMDBc0031595)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2021-11-18 01:40:44 UTC

Update Date

2022-08-31 18:22:19 UTC

Metabolite ID

MMDBc0031595

Metabolite Identification

Common Name

CDP-1,2-didodecanoylglycerol

Description

Cdp-1,2-didodecanoylglycerol 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


  Mrv0541 10101207442D          

 56 57  0  0  1  0            999 V2000
    3.5622   13.9366    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8948   14.4215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1411   14.0860    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4737   14.5709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7200   14.2353    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5599   15.3914    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3136   15.7269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9810   15.2420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8925   15.8763    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1079   15.6213    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3771   16.2888    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2021   16.2888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6146   15.5743    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4396   15.5743    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4396   16.3993    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4396   14.7493    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2646   15.5743    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6771   14.8598    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3915   15.2723    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9626   14.4473    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0896   14.1454    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9146   14.1454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3271   13.4309    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.1521   13.4309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5646   12.7164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3896   12.7164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8021   13.4309    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8021   12.0020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6271   12.0020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0396   11.2875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8646   11.2875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2771   10.5730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1021   10.5730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5146    9.8585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3396    9.8585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.7521    9.1441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.5771    9.1441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.9896    8.4296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9146   12.7164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0896   12.7164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6771   13.4309    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6771   12.0020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8521   12.0020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4396   11.2875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6146   11.2875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2021   10.5730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3771   10.5730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0354    9.8585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8604    9.8585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2729    9.1441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0979    9.1441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5104    8.4296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1079   16.9562    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1471   17.7408    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8925   16.7013    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5599   17.1862    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  2  8  1  0  0  0  0
  9  6  1  6  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  6  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
 18 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 23 39  1  6  0  0  0
 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
 40 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
 51 52  1  0  0  0  0
 11 53  1  0  0  0  0
 53 54  1  1  0  0  0
 53 55  1  0  0  0  0
  9 55  1  0  0  0  0
 55 56  1  1  0  0  0
M  END


  Mrv0541 10101207442D          

 56 57  0  0  1  0            999 V2000
    3.5622   13.9366    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8948   14.4215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1411   14.0860    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4737   14.5709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7200   14.2353    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5599   15.3914    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3136   15.7269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9810   15.2420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8925   15.8763    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1079   15.6213    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3771   16.2888    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2021   16.2888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6146   15.5743    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4396   15.5743    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4396   16.3993    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4396   14.7493    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2646   15.5743    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6771   14.8598    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3915   15.2723    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9626   14.4473    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0896   14.1454    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9146   14.1454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3271   13.4309    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.1521   13.4309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5646   12.7164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3896   12.7164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8021   13.4309    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8021   12.0020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6271   12.0020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0396   11.2875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8646   11.2875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2771   10.5730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1021   10.5730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5146    9.8585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3396    9.8585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.7521    9.1441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.5771    9.1441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.9896    8.4296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9146   12.7164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0896   12.7164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6771   13.4309    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6771   12.0020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8521   12.0020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4396   11.2875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6146   11.2875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2021   10.5730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3771   10.5730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0354    9.8585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8604    9.8585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2729    9.1441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0979    9.1441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5104    8.4296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1079   16.9562    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1471   17.7408    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8925   16.7013    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5599   17.1862    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  2  8  1  0  0  0  0
  9  6  1  6  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  6  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
 18 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 23 39  1  6  0  0  0
 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
 40 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
 51 52  1  0  0  0  0
 11 53  1  0  0  0  0
 53 54  1  1  0  0  0
 53 55  1  0  0  0  0
  9 55  1  0  0  0  0
 55 56  1  1  0  0  0
M  END
> <DATABASE_ID>
MMDBc0031595

> <DATABASE_NAME>
MIME

> <SMILES>
CCCCCCCCCCCC(=O)OC[C@H](COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N1C=CC(N)=NC1=O)OC(=O)CCCCCCCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C36H65N3O15P2/c1-3-5-7-9-11-13-15-17-19-21-31(40)49-25-28(52-32(41)22-20-18-16-14-12-10-8-6-4-2)26-50-55(45,46)54-56(47,48)51-27-29-33(42)34(43)35(53-29)39-24-23-30(37)38-36(39)44/h23-24,28-29,33-35,42-43H,3-22,25-27H2,1-2H3,(H,45,46)(H,47,48)(H2,37,38,44)/t28-,29-,33-,34-,35-/m1/s1

> <INCHI_KEY>
PTPPKXVNJJIECF-LSSKPTOFSA-N

> <FORMULA>
C36H65N3O15P2

> <MOLECULAR_WEIGHT>
841.8599

> <EXACT_MASS>
841.389091449

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_AVERAGE_POLARIZABILITY>
86.93196193882348

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[({[(2R,3S,4R,5R)-5-(4-amino-2-oxo-1,2-dihydropyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy][(2R)-2,3-bis(dodecanoyloxy)propoxy]phosphinic acid

> <ALOGPS_LOGP>
3.78

> <JCHEM_LOGP>
5.7258297065271275

> <ALOGPS_LOGS>
-3.99

> <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>
263.27

> <JCHEM_REFRACTIVITY>
203.40250000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
34

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.53e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
{[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy(hydroxy)phosphoryl}oxy(2R)-2,3-bis(dodecanoyloxy)propoxyphosphinic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 10-OCT-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   10-OCT-12         0                                  
HETATM    1  N   UNK     0       6.650  26.015   0.000  0.00  0.00           N+0
HETATM    2  C   UNK     0       5.404  26.920   0.000  0.00  0.00           C+0
HETATM    3  N   UNK     0       3.997  26.294   0.000  0.00  0.00           N+0
HETATM    4  C   UNK     0       2.751  27.199   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0       1.344  26.573   0.000  0.00  0.00           O+0
HETATM    6  N   UNK     0       2.912  28.731   0.000  0.00  0.00           N+0
HETATM    7  C   UNK     0       4.319  29.357   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       5.565  28.452   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.666  29.636   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       0.201  29.160   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0      -0.704  30.406   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -2.244  30.406   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      -3.014  29.072   0.000  0.00  0.00           O+0
HETATM   14  P   UNK     0      -4.554  29.072   0.000  0.00  0.00           P+0
HETATM   15  O   UNK     0      -4.554  30.612   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0      -4.554  27.532   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0      -6.094  29.072   0.000  0.00  0.00           O+0
HETATM   18  P   UNK     0      -6.864  27.738   0.000  0.00  0.00           P+0
HETATM   19  O   UNK     0      -8.198  28.508   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0      -5.530  26.968   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0      -7.634  26.405   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0      -9.174  26.405   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -9.944  25.071   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0     -11.484  25.071   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0     -12.254  23.737   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0     -13.794  23.737   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0     -14.564  25.071   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0     -14.564  22.404   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0     -16.104  22.404   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0     -16.874  21.070   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0     -18.414  21.070   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0     -19.184  19.736   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0     -20.724  19.736   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0     -21.494  18.403   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0     -23.034  18.403   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0     -23.804  17.069   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0     -25.344  17.069   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0     -26.114  15.735   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0      -9.174  23.737   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0      -7.634  23.737   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0      -6.864  25.071   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0      -6.864  22.404   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      -5.324  22.404   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      -4.554  21.070   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      -3.014  21.070   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      -2.244  19.736   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      -0.704  19.736   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0       0.066  18.403   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0       1.606  18.403   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0       2.376  17.069   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0       3.916  17.069   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0       4.686  15.735   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0       0.201  31.652   0.000  0.00  0.00           C+0
HETATM   54  O   UNK     0      -0.275  33.116   0.000  0.00  0.00           O+0
HETATM   55  C   UNK     0       1.666  31.176   0.000  0.00  0.00           C+0
HETATM   56  O   UNK     0       2.912  32.081   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    8                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7    9                                                  
CONECT    7    6    8                                                       
CONECT    8    7    2                                                       
CONECT    9    6   10   55                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12   53                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15   16   17                                             
CONECT   15   14                                                            
CONECT   16   14                                                            
CONECT   17   14   18                                                       
CONECT   18   17   19   20   21                                             
CONECT   19   18                                                            
CONECT   20   18                                                            
CONECT   21   18   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24   39                                                  
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37                                                            
CONECT   39   23   40                                                       
CONECT   40   39   41   42                                                  
CONECT   41   40                                                            
CONECT   42   40   43                                                       
CONECT   43   42   44                                                       
CONECT   44   43   45                                                       
CONECT   45   44   46                                                       
CONECT   46   45   47                                                       
CONECT   47   46   48                                                       
CONECT   48   47   49                                                       
CONECT   49   48   50                                                       
CONECT   50   49   51                                                       
CONECT   51   50   52                                                       
CONECT   52   51                                                            
CONECT   53   11   54   55                                                  
CONECT   54   53                                                            
CONECT   55   53    9   56                                                  
CONECT   56   55                                                            
MASTER        0    0    0    0    0    0    0    0   56    0  114    0
END

Synonyms

Value	Source
1,2-Didodecanoyl-sn-glycero-3-cytidine-5'-diphosphate	ChEBI
1,2-Dilauroyl-sn-glycero-3-cytidine 5'-diphosphate	ChEBI
CDP-1,2-Didodecanoyl-sn-glycerol	ChEBI
CDP-1,2-Dilauroyl-sn-glycerol	ChEBI
CDP-1,2-Dilauroylglycerol	ChEBI
CDP-DG(12:0/12:0)	ChEBI
1,2-Didodecanoyl-sn-glycero-3-cytidine-5'-diphosphoric acid	Generator
1,2-Dilauroyl-sn-glycero-3-cytidine 5'-diphosphoric acid	Generator
CDP-1,2-Didodecanoylglycerol	ChEBI
1,2-Didodecanoyl-sn-glycero-3-cytidine 5'-diphosphoric acid	Generator

Molecular Formula

C₃₆H₆₅N₃O₁₅P₂

Average Mass

841.8599

Monoisotopic Mass

841.389091449

IUPAC Name

[({[(2R,3S,4R,5R)-5-(4-amino-2-oxo-1,2-dihydropyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy][(2R)-2,3-bis(dodecanoyloxy)propoxy]phosphinic acid

Traditional Name

{[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy(hydroxy)phosphoryl}oxy(2R)-2,3-bis(dodecanoyloxy)propoxyphosphinic acid

CAS Registry Number

Not Available

SMILES

CCCCCCCCCCCC(=O)OC[C@H](COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N1C=CC(N)=NC1=O)OC(=O)CCCCCCCCCCC

InChI Identifier

InChI=1S/C36H65N3O15P2/c1-3-5-7-9-11-13-15-17-19-21-31(40)49-25-28(52-32(41)22-20-18-16-14-12-10-8-6-4-2)26-50-55(45,46)54-56(47,48)51-27-29-33(42)34(43)35(53-29)39-24-23-30(37)38-36(39)44/h23-24,28-29,33-35,42-43H,3-22,25-27H2,1-2H3,(H,45,46)(H,47,48)(H2,37,38,44)/t28-,29-,33-,34-,35-/m1/s1

InChI Key

PTPPKXVNJJIECF-LSSKPTOFSA-N

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 phosphate
Pentose-5-phosphate
Glycosyl compound
N-glycosyl compound
Monosaccharide phosphate
Organic pyrophosphate
Fatty acid ester
Monoalkyl phosphate
Hydroxypyrimidine
Dicarboxylic acid or derivatives
Fatty acyl
Alkyl phosphate
Hydropyrimidine
Pyrimidine
Phosphoric acid ester
Monosaccharide
Organic phosphoric acid derivative
Heteroaromatic compound
Tetrahydrofuran
Carboxylic acid ester
1,2-diol
Secondary alcohol
Oxacycle
Organoheterocyclic compound
Azacycle
Carboxylic acid derivative
Organopnictogen compound
Organic oxide
Alcohol
Organic nitrogen compound
Hydrocarbon derivative
Carbonyl group
Organic oxygen compound
Organooxygen compound
Organonitrogen compound
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	0.085 g/L	ALOGPS
logP	3.78	ALOGPS
logP	5.73	ChemAxon
logS	-4	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	5	ChemAxon
Polar Surface Area	263.27 Å²	ChemAxon
Rotatable Bond Count	34	ChemAxon
Refractivity	203.4 m³·mol⁻¹	ChemAxon
Polarizability	86.93 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	splash10-03di-0900001010-903f4758ee3c8f4e97a3	2015-09-15	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-03di-1900000000-e13f2ee21e9108abb203	2015-09-15	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-03di-2920000000-fc72c3890c6df31f223d	2015-09-15	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0bu4-0900002110-7e32c57b209b0ce7bbbb	2015-09-16	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-01ot-2901110000-af3d7258a954a21ffcdf	2015-09-16	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0bvi-4900000000-23afda044a3033394634	2015-09-16	View Spectrum
MS	Mass Spectrum (Electron Ionization)	Not Available	2022-08-06	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)		2022-08-20	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

118987286

PDB ID

Not Available

ChEBI ID

34046

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

General References

Yurtsever D. (2007). Yurtsever D. (2007). Fatty acid methyl ester profiling of Enterococcus and Esherichia coli for microbial source tracking. M.sc. Thesis. Villanova University: U.S.A. M.sc. Thesis. Villanova University: U.S.A.

Showing metabocard for CDP-1,2-didodecanoylglycerol (MMDBc0031595)

MOL for #<Metabolite:0x00007fecddc17420>

3D MOL for #<Metabolite:0x00007fecddc17420>

3D SDF for #<Metabolite:0x00007fecddc17420>

3D-SDF for #<Metabolite:0x00007fecddc17420>

PDB for #<Metabolite:0x00007fecddc17420>

3D PDB for #<Metabolite:0x00007fecddc17420>

SMILES for #<Metabolite:0x00007fecddc17420>

INCHI for #<Metabolite:0x00007fecddc17420>

Structure for #<Metabolite:0x00007fecddc17420>

3D Structure for #<Metabolite:0x00007fecddc17420>