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Showing metabocard for CDP-DG(20:2(11Z,14Z)/18:2(9Z,12Z)) (HMDB0115980)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2017-09-09 06:36:31 UTC
Update Date2022-11-30 19:26:25 UTC
HMDB IDHMDB0115980
Secondary Accession NumbersNone
Metabolite Identification
Common NameCDP-DG(20:2(11Z,14Z)/18:2(9Z,12Z))
DescriptionCDP-DG(20:2(11Z,14Z)/18:2(9Z,12Z)) is a cytidine diphosphate diacylglycerol or CDP-diacylglycerol (CDP-DG). CDP-diacylglycerol is an important branchpoint intermediate in eukaryotic phospholipid biosynthesis and could be a key regulatory molecule in phospholipid metabolism. It is a glycerophospholipid in which a cytidine diphosphate moiety occupies a glycerol substitution site. As is the case with diacylglycerols, CDP-diacylglycerols can have many different combinations of fatty acids of varying lengths and saturation attached at the C-1 and C-2 positions. Fatty acids containing 16, 18 and 20 carbons are the most common. CDP-DG(20:2(11Z,14Z)/18:2(9Z,12Z)), in particular, consists of one chain of eicosadienoic acid at the C-1 position and one chain of linoleic acid at the C-2 position. Cytidine diphosphate diacylglycerols are rarely noticed in analyses of lipid compositions of tissues, as they are present is such small amounts (perhaps only 0.05% or so of the total phospholipids).
Structure
Data?1563873657
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0115980 (CDP-DG(20:2(11Z,14Z)/18:2(9Z,12Z)))


  Mrv1652309091708362D          

 83 84  0  0  1  0            999 V2000
  -10.0020   -4.1299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2687    0.9726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3279   -4.6056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1939    0.1510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.9049   -4.7353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7708    0.2808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.8457    1.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

3D MOL for HMDB0115980 (CDP-DG(20:2(11Z,14Z)/18:2(9Z,12Z)))

HMDB0115980
     RDKit          3D
CDP-DG(20:2(11Z,14Z)/18:2(9Z,12Z))
155156  0  0  0  0  0  0  0  0999 V2000
    4.6943    6.7088    0.9781 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5406    6.4490   -0.2081 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8942    6.3096   -1.5219 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9421    5.2411   -1.7872 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6326    5.1160   -1.1223 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6991    6.2391   -1.3309 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0759    6.9445   -0.4191 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2067    6.7128    1.0437 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1395    6.3923    1.6127 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.7832    2.3334    5.5584 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.8998    0.7080   -1.3973 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9065   -0.0996   -0.7355 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6152   -0.9775    0.4293 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9559   -1.5548    0.9005 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.2238   -3.8631    1.7386 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8710   -3.9479    1.2665 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5450   -4.5115    0.1392 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5167   -5.1142   -0.7605 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

3D SDF for HMDB0115980 (CDP-DG(20:2(11Z,14Z)/18:2(9Z,12Z)))


  Mrv1652309091708362D          

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    2.7282    0.5086    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9066    0.5835    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    3.2039    1.1826    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
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    9.2465    2.3996    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0588   -4.9947    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
HMDB0115980

> <DATABASE_NAME>
hmdb

> <SMILES>
[H]\C(CCCCC)=C(/[H])C\C([H])=C(\[H])CCCCCCCCCC(=O)OC[C@]([H])(COP(O)(=O)OP(O)(=O)OC[C@@]1([H])O[C@@]([H])(N2C=CC(=N)N=C2O)C([H])(O)[C@@]1([H])O)OC(=O)CCCCCCC\C([H])=C(\[H])C\C([H])=C(\[H])CCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C50H85N3O15P2/c1-3-5-7-9-11-13-15-17-19-20-22-23-25-27-29-31-33-35-45(54)63-39-42(66-46(55)36-34-32-30-28-26-24-21-18-16-14-12-10-8-6-4-2)40-64-69(59,60)68-70(61,62)65-41-43-47(56)48(57)49(67-43)53-38-37-44(51)52-50(53)58/h11-14,17-19,21,37-38,42-43,47-49,56-57H,3-10,15-16,20,22-36,39-41H2,1-2H3,(H,59,60)(H,61,62)(H2,51,52,58)/b13-11-,14-12-,19-17-,21-18-/t42-,43-,47+,48?,49-/m1/s1

> <INCHI_KEY>
FARAENNPSKRPHQ-RKLYLEJGSA-N

> <FORMULA>
C50H85N3O15P2

> <MOLECULAR_WEIGHT>
1030.184

> <EXACT_MASS>
1029.545593045

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_ATOM_COUNT>
155

> <JCHEM_AVERAGE_POLARIZABILITY>
111.99936725867516

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{[(2R,3R,5R)-3,4-dihydroxy-5-(2-hydroxy-4-imino-1,4-dihydropyrimidin-1-yl)oxolan-2-yl]methoxy}({hydroxy[(2R)-3-[(11Z,14Z)-icosa-11,14-dienoyloxy]-2-[(9Z,12Z)-octadeca-9,12-dienoyloxy]propoxy]phosphoryl}oxy)phosphinic acid

> <ALOGPS_LOGP>
7.17

> <JCHEM_LOGP>
10.853122714725615

> <ALOGPS_LOGS>
-5.59

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.3455136300308417

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.553078641797392

> <JCHEM_PKA_STRONGEST_BASIC>
1.7769640264507989

> <JCHEM_POLAR_SURFACE_AREA>
264.25999999999993

> <JCHEM_REFRACTIVITY>
283.6953999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
44

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.64e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(2R,3R,5R)-3,4-dihydroxy-5-(2-hydroxy-4-iminopyrimidin-1-yl)oxolan-2-yl]methoxy([hydroxy((2R)-3-[(11Z,14Z)-icosa-11,14-dienoyloxy]-2-[(9Z,12Z)-octadeca-9,12-dienoyloxy]propoxy)phosphoryl]oxy)phosphinic acid

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0115980 (CDP-DG(20:2(11Z,14Z)/18:2(9Z,12Z)))

HMDB0115980
     RDKit          3D
CDP-DG(20:2(11Z,14Z)/18:2(9Z,12Z))
155156  0  0  0  0  0  0  0  0999 V2000
    4.6943    6.7088    0.9781 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5406    6.4490   -0.2081 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8942    6.3096   -1.5219 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9421    5.2411   -1.7872 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6326    5.1160   -1.1223 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6991    6.2391   -1.3309 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0759    6.9445   -0.4191 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2067    6.7128    1.0437 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1395    6.3923    1.6127 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4003    5.2662    2.2099 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5285    4.1433    2.4337 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6225    3.8970    3.9500 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5844    2.7531    4.1330 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7832    2.3334    5.5584 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4650    1.8784    6.1757 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0961    0.7034    5.3629 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3884    0.2841    6.0016 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0877   -0.8620    5.3782 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5348   -0.7351    3.9727 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4658   -0.5006    2.9839 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5655    0.4135    2.1177 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3536   -1.3221    3.0513 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7594   -1.2281    2.2096 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3262   -1.4379    0.7678 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -5.7893    1.6025   -2.6232 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7754    2.9251   -2.8619 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.9803    3.1901   -1.9394 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0156    3.8833   -1.6043 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9533    1.8586   -1.7171 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8973    1.0941   -2.0468 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8933   -0.2884   -1.8048 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4989    1.1868   -2.0731 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5212    1.7606   -2.8968 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9843   -0.1866   -1.6387 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5626   -0.4397   -0.3939 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4706   -1.3075   -0.0970 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6159   -0.2636   -0.9420 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6133    0.5836   -0.8651 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6287    0.1251   -1.9064 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8998    0.7080   -1.3973 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9065   -0.0996   -0.7355 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6152   -0.9775    0.4293 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9559   -1.5548    0.9005 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8339   -2.5190    1.9814 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2238   -3.8631    1.7386 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8710   -3.9479    1.2665 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5450   -4.5115    0.1392 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5167   -5.1142   -0.7605 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1273   -6.5428   -0.9068 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8211   -7.1677   -2.0044 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8188   -6.5247   -3.3124 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3886   -6.6156   -3.8822 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3636   -5.9411   -5.2605 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9509   -6.0424   -5.7725 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0410   -5.3356   -4.8050 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8978    7.4241    0.7159 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3555    7.2324    1.7434 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3358    5.7682    1.4155 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1883    5.5472    0.0148 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2992    7.2967   -0.2948 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4524    7.3304   -1.7977 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7525    6.2404   -2.2843 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4764    4.2238   -1.6478 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.7242    4.8486   -0.0446 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5140    6.5031   -2.3990 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4547    7.7220    1.4876 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9883    6.0484    1.3482 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4999   -4.5340   -0.1451 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.1117   -7.0964    0.0581 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5563   -8.2409   -1.8863 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0896   -5.4914   -3.3049 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4895   -7.1411   -3.9995 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6850   -6.0559   -3.2523 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0502   -7.6588   -3.9529 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6347   -4.8832   -5.0821 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0985   -6.4091   -5.9499 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6484   -7.1230   -5.7912 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8237   -5.6099   -6.7767 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3453   -6.0123   -4.0117 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7537   -4.8367   -5.3672 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6637   -4.5744   -4.2500 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

PDB for HMDB0115980 (CDP-DG(20:2(11Z,14Z)/18:2(9Z,12Z)))

HEADER    PROTEIN                                 09-SEP-17   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   09-SEP-17         0                                  
HETATM    1  C   UNK     0     -18.670  -7.709   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      21.035   1.816   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0     -17.412  -8.597   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      20.895   0.282   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0     -16.014  -7.951   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      19.497  -0.364   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0     -14.756  -8.839   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      18.239   0.524   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0     -13.358  -8.193   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      18.379   2.058   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0     -12.099  -9.081   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      17.120   2.946   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0     -10.701  -8.436   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      15.722   2.300   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0     -10.562  -6.902   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      15.583   0.766   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -9.163  -6.256   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      14.184   0.121   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -9.024  -4.723   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0     -10.282  -3.835   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      14.045  -1.413   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0     -10.142  -2.301   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -8.744  -1.655   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      15.303  -2.301   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -7.486  -2.543   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      15.163  -3.835   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -6.088  -1.897   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      13.765  -4.480   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -4.829  -2.785   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      12.507  -3.593   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -3.431  -2.140   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      11.109  -4.238   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -2.173  -3.027   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       9.850  -3.350   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -0.775  -2.382   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       8.452  -3.996   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      -2.608   4.867   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      -1.068   4.889   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       3.140  -3.512   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       4.678  -1.332   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       4.862   4.629   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       4.538  -2.866   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       3.604   5.517   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      -3.396   6.190   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       0.483  -3.270   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       7.194  -3.108   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       3.583   7.057   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0       2.112   7.512   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0       1.224   6.254   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      -1.105   7.556   0.000  0.00  0.00           C+0
HETATM   51  N   UNK     0      -4.936   6.169   0.000  0.00  0.00           N+0
HETATM   52  N   UNK     0      -2.644   7.535   0.000  0.00  0.00           N+0
HETATM   53  N   UNK     0      -0.316   6.233   0.000  0.00  0.00           N+0
HETATM   54  O   UNK     0       0.343  -4.803   0.000  0.00  0.00           O+0
HETATM   55  O   UNK     0       7.334  -1.575   0.000  0.00  0.00           O+0
HETATM   56  O   UNK     0       4.816   7.979   0.000  0.00  0.00           O+0
HETATM   57  O   UNK     0       1.615   8.970   0.000  0.00  0.00           O+0
HETATM   58  O   UNK     0      -0.353   8.900   0.000  0.00  0.00           O+0
HETATM   59  O   UNK     0       3.699   2.623   0.000  0.00  0.00           O+0
HETATM   60  O   UNK     0       2.025   1.229   0.000  0.00  0.00           O+0
HETATM   61  O   UNK     0       7.239   1.320   0.000  0.00  0.00           O+0
HETATM   62  O   UNK     0       6.868   3.466   0.000  0.00  0.00           O+0
HETATM   63  O   UNK     0       1.881  -2.624   0.000  0.00  0.00           O+0
HETATM   64  O   UNK     0       3.419  -0.445   0.000  0.00  0.00           O+0
HETATM   65  O   UNK     0       4.722   3.095   0.000  0.00  0.00           O+0
HETATM   66  O   UNK     0       5.796  -3.754   0.000  0.00  0.00           O+0
HETATM   67  O   UNK     0       2.146   5.021   0.000  0.00  0.00           O+0
HETATM   68  O   UNK     0       5.093   0.949   0.000  0.00  0.00           O+0
HETATM   69  P   UNK     0       3.559   1.089   0.000  0.00  0.00           P+0
HETATM   70  P   UNK     0       5.981   2.208   0.000  0.00  0.00           P+0
HETATM   71  H   UNK     0     -12.239 -10.615   0.000  0.00  0.00           H+0
HETATM   72  H   UNK     0      17.260   4.479   0.000  0.00  0.00           H+0
HETATM   73  H   UNK     0      -9.443  -9.323   0.000  0.00  0.00           H+0
HETATM   74  H   UNK     0      14.464   3.188   0.000  0.00  0.00           H+0
HETATM   75  H   UNK     0      -7.905  -7.144   0.000  0.00  0.00           H+0
HETATM   76  H   UNK     0      12.926   1.008   0.000  0.00  0.00           H+0
HETATM   77  H   UNK     0      -7.626  -4.077   0.000  0.00  0.00           H+0
HETATM   78  H   UNK     0      12.647  -2.059   0.000  0.00  0.00           H+0
HETATM   79  H   UNK     0       3.279  -1.978   0.000  0.00  0.00           H+0
HETATM   80  H   UNK     0       4.966   6.235   0.000  0.00  0.00           H+0
HETATM   81  H   UNK     0       3.321   8.574   0.000  0.00  0.00           H+0
HETATM   82  H   UNK     0       0.587   7.732   0.000  0.00  0.00           H+0
HETATM   83  H   UNK     0       0.544   4.873   0.000  0.00  0.00           H+0
CONECT    1    3                                                            
CONECT    2    4                                                            
CONECT    3    1    5                                                       
CONECT    4    2    6                                                       
CONECT    5    3    7                                                       
CONECT    6    4    8                                                       
CONECT    7    5    9                                                       
CONECT    8    6   10                                                       
CONECT    9    7   11                                                       
CONECT   10    8   12                                                       
CONECT   11    9   13   71                                                  
CONECT   12   10   14   72                                                  
CONECT   13   11   15   73                                                  
CONECT   14   12   16   74                                                  
CONECT   15   13   17                                                       
CONECT   16   14   18                                                       
CONECT   17   15   19   75                                                  
CONECT   18   16   21   76                                                  
CONECT   19   17   20   77                                                  
CONECT   20   19   22                                                       
CONECT   21   18   24   78                                                  
CONECT   22   20   23                                                       
CONECT   23   22   25                                                       
CONECT   24   21   26                                                       
CONECT   25   23   27                                                       
CONECT   26   24   28                                                       
CONECT   27   25   29                                                       
CONECT   28   26   30                                                       
CONECT   29   27   31                                                       
CONECT   30   28   32                                                       
CONECT   31   29   33                                                       
CONECT   32   30   34                                                       
CONECT   33   31   35                                                       
CONECT   34   32   36                                                       
CONECT   35   33   45                                                       
CONECT   36   34   46                                                       
CONECT   37   38   44                                                       
CONECT   38   37   53                                                       
CONECT   39   42   63                                                       
CONECT   40   42   64                                                       
CONECT   41   43   65                                                       
CONECT   42   39   40   66   79                                             
CONECT   43   41   47   67   80                                             
CONECT   44   37   51   52                                                  
CONECT   45   35   54   63                                                  
CONECT   46   36   55   66                                                  
CONECT   47   43   48   56   81                                             
CONECT   48   47   49   57   82                                             
CONECT   49   48   53   67   83                                             
CONECT   50   52   53   58                                                  
CONECT   51   44                                                            
CONECT   52   44   50                                                       
CONECT   53   38   49   50                                                  
CONECT   54   45                                                            
CONECT   55   46                                                            
CONECT   56   47                                                            
CONECT   57   48                                                            
CONECT   58   50                                                            
CONECT   59   69                                                            
CONECT   60   69                                                            
CONECT   61   70                                                            
CONECT   62   70                                                            
CONECT   63   39   45                                                       
CONECT   64   40   69                                                       
CONECT   65   41   70                                                       
CONECT   66   42   46                                                       
CONECT   67   43   49                                                       
CONECT   68   69   70                                                       
CONECT   69   59   60   64   68                                             
CONECT   70   61   62   65   68                                             
CONECT   71   11                                                            
CONECT   72   12                                                            
CONECT   73   13                                                            
CONECT   74   14                                                            
CONECT   75   17                                                            
CONECT   76   18                                                            
CONECT   77   19                                                            
CONECT   78   21                                                            
CONECT   79   42                                                            
CONECT   80   43                                                            
CONECT   81   47                                                            
CONECT   82   48                                                            
CONECT   83   49                                                            
MASTER        0    0    0    0    0    0    0    0   83    0  168    0
END
Download

3D PDB for HMDB0115980 (CDP-DG(20:2(11Z,14Z)/18:2(9Z,12Z)))

COMPND    HMDB0115980
HETATM    1  C1  UNL     1       4.694   6.709   0.978  1.00  0.00           C  
HETATM    2  C2  UNL     1       5.541   6.449  -0.208  1.00  0.00           C  
HETATM    3  C3  UNL     1       4.894   6.310  -1.522  1.00  0.00           C  
HETATM    4  C4  UNL     1       3.942   5.241  -1.787  1.00  0.00           C  
HETATM    5  C5  UNL     1       2.633   5.116  -1.122  1.00  0.00           C  
HETATM    6  C6  UNL     1       1.699   6.239  -1.331  1.00  0.00           C  
HETATM    7  C7  UNL     1       1.076   6.944  -0.419  1.00  0.00           C  
HETATM    8  C8  UNL     1       1.207   6.713   1.044  1.00  0.00           C  
HETATM    9  C9  UNL     1      -0.140   6.392   1.613  1.00  0.00           C  
HETATM   10  C10 UNL     1      -0.400   5.266   2.210  1.00  0.00           C  
HETATM   11  C11 UNL     1       0.529   4.143   2.434  1.00  0.00           C  
HETATM   12  C12 UNL     1       0.622   3.897   3.950  1.00  0.00           C  
HETATM   13  C13 UNL     1       1.584   2.753   4.133  1.00  0.00           C  
HETATM   14  C14 UNL     1       1.783   2.333   5.558  1.00  0.00           C  
HETATM   15  C15 UNL     1       0.465   1.878   6.176  1.00  0.00           C  
HETATM   16  C16 UNL     1      -0.096   0.703   5.363  1.00  0.00           C  
HETATM   17  C17 UNL     1      -1.388   0.284   6.002  1.00  0.00           C  
HETATM   18  C18 UNL     1      -2.088  -0.862   5.378  1.00  0.00           C  
HETATM   19  C19 UNL     1      -2.535  -0.735   3.973  1.00  0.00           C  
HETATM   20  C20 UNL     1      -1.466  -0.501   2.984  1.00  0.00           C  
HETATM   21  O1  UNL     1      -1.566   0.413   2.118  1.00  0.00           O  
HETATM   22  O2  UNL     1      -0.354  -1.322   3.051  1.00  0.00           O  
HETATM   23  C21 UNL     1       0.759  -1.228   2.210  1.00  0.00           C  
HETATM   24  C22 UNL     1       0.326  -1.438   0.768  1.00  0.00           C  
HETATM   25  C23 UNL     1      -0.230  -2.792   0.602  1.00  0.00           C  
HETATM   26  O3  UNL     1      -1.341  -3.075   1.369  1.00  0.00           O  
HETATM   27  P1  UNL     1      -1.953  -4.605   1.167  1.00  0.00           P  
HETATM   28  O4  UNL     1      -1.720  -5.368   2.476  1.00  0.00           O  
HETATM   29  O5  UNL     1      -1.184  -5.494  -0.041  1.00  0.00           O  
HETATM   30  O6  UNL     1      -3.642  -4.577   0.947  1.00  0.00           O  
HETATM   31  P2  UNL     1      -4.014  -4.392  -0.703  1.00  0.00           P  
HETATM   32  O7  UNL     1      -5.361  -5.029  -0.947  1.00  0.00           O  
HETATM   33  O8  UNL     1      -2.884  -5.226  -1.670  1.00  0.00           O  
HETATM   34  O9  UNL     1      -4.079  -2.770  -1.124  1.00  0.00           O  
HETATM   35  C24 UNL     1      -3.517  -2.521  -2.367  1.00  0.00           C  
HETATM   36  C25 UNL     1      -3.579  -1.058  -2.731  1.00  0.00           C  
HETATM   37  O10 UNL     1      -4.873  -0.554  -2.791  1.00  0.00           O  
HETATM   38  C26 UNL     1      -4.655   0.793  -2.978  1.00  0.00           C  
HETATM   39  N1  UNL     1      -5.789   1.602  -2.623  1.00  0.00           N  
HETATM   40  C27 UNL     1      -5.775   2.925  -2.862  1.00  0.00           C  
HETATM   41  C28 UNL     1      -6.857   3.731  -2.528  1.00  0.00           C  
HETATM   42  C29 UNL     1      -7.980   3.190  -1.939  1.00  0.00           C  
HETATM   43  N2  UNL     1      -9.016   3.883  -1.604  1.00  0.00           N  
HETATM   44  N3  UNL     1      -7.953   1.859  -1.717  1.00  0.00           N  
HETATM   45  C30 UNL     1      -6.897   1.094  -2.047  1.00  0.00           C  
HETATM   46  O11 UNL     1      -6.893  -0.288  -1.805  1.00  0.00           O  
HETATM   47  C31 UNL     1      -3.499   1.187  -2.073  1.00  0.00           C  
HETATM   48  O12 UNL     1      -2.521   1.761  -2.897  1.00  0.00           O  
HETATM   49  C32 UNL     1      -2.984  -0.187  -1.639  1.00  0.00           C  
HETATM   50  O13 UNL     1      -3.563  -0.440  -0.394  1.00  0.00           O  
HETATM   51  O14 UNL     1       1.471  -1.307  -0.097  1.00  0.00           O  
HETATM   52  C33 UNL     1       1.616  -0.264  -0.942  1.00  0.00           C  
HETATM   53  O15 UNL     1       0.613   0.584  -0.865  1.00  0.00           O  
HETATM   54  C34 UNL     1       2.629   0.125  -1.906  1.00  0.00           C  
HETATM   55  C35 UNL     1       3.900   0.708  -1.397  1.00  0.00           C  
HETATM   56  C36 UNL     1       4.907  -0.100  -0.736  1.00  0.00           C  
HETATM   57  C37 UNL     1       4.615  -0.978   0.429  1.00  0.00           C  
HETATM   58  C38 UNL     1       5.956  -1.555   0.901  1.00  0.00           C  
HETATM   59  C39 UNL     1       5.834  -2.519   1.981  1.00  0.00           C  
HETATM   60  C40 UNL     1       5.224  -3.863   1.739  1.00  0.00           C  
HETATM   61  C41 UNL     1       3.871  -3.948   1.266  1.00  0.00           C  
HETATM   62  C42 UNL     1       3.545  -4.512   0.139  1.00  0.00           C  
HETATM   63  C43 UNL     1       4.517  -5.114  -0.760  1.00  0.00           C  
HETATM   64  C44 UNL     1       4.127  -6.543  -0.907  1.00  0.00           C  
HETATM   65  C45 UNL     1       3.821  -7.168  -2.004  1.00  0.00           C  
HETATM   66  C46 UNL     1       3.819  -6.525  -3.312  1.00  0.00           C  
HETATM   67  C47 UNL     1       2.389  -6.616  -3.882  1.00  0.00           C  
HETATM   68  C48 UNL     1       2.364  -5.941  -5.260  1.00  0.00           C  
HETATM   69  C49 UNL     1       0.951  -6.042  -5.772  1.00  0.00           C  
HETATM   70  C50 UNL     1       0.041  -5.336  -4.805  1.00  0.00           C  
HETATM   71  H1  UNL     1       3.898   7.424   0.716  1.00  0.00           H  
HETATM   72  H2  UNL     1       5.356   7.232   1.743  1.00  0.00           H  
HETATM   73  H3  UNL     1       4.336   5.768   1.416  1.00  0.00           H  
HETATM   74  H4  UNL     1       6.188   5.547   0.015  1.00  0.00           H  
HETATM   75  H5  UNL     1       6.299   7.297  -0.295  1.00  0.00           H  
HETATM   76  H6  UNL     1       4.452   7.330  -1.798  1.00  0.00           H  
HETATM   77  H7  UNL     1       5.753   6.240  -2.284  1.00  0.00           H  
HETATM   78  H8  UNL     1       4.476   4.224  -1.648  1.00  0.00           H  
HETATM   79  H9  UNL     1       3.756   5.216  -2.932  1.00  0.00           H  
HETATM   80  H10 UNL     1       2.081   4.208  -1.557  1.00  0.00           H  
HETATM   81  H11 UNL     1       2.724   4.849  -0.045  1.00  0.00           H  
HETATM   82  H12 UNL     1       1.514   6.503  -2.399  1.00  0.00           H  
HETATM   83  H13 UNL     1       0.422   7.757  -0.798  1.00  0.00           H  
HETATM   84  H14 UNL     1       1.455   7.722   1.488  1.00  0.00           H  
HETATM   85  H15 UNL     1       1.988   6.048   1.348  1.00  0.00           H  
HETATM   86  H16 UNL     1      -0.908   7.146   1.510  1.00  0.00           H  
HETATM   87  H17 UNL     1      -1.436   5.127   2.598  1.00  0.00           H  
HETATM   88  H18 UNL     1       0.052   3.236   1.988  1.00  0.00           H  
HETATM   89  H19 UNL     1       1.525   4.332   2.072  1.00  0.00           H  
HETATM   90  H20 UNL     1       1.042   4.808   4.416  1.00  0.00           H  
HETATM   91  H21 UNL     1      -0.398   3.670   4.289  1.00  0.00           H  
HETATM   92  H22 UNL     1       2.586   3.142   3.787  1.00  0.00           H  
HETATM   93  H23 UNL     1       1.362   1.911   3.473  1.00  0.00           H  
HETATM   94  H24 UNL     1       2.444   1.455   5.557  1.00  0.00           H  
HETATM   95  H25 UNL     1       2.170   3.160   6.159  1.00  0.00           H  
HETATM   96  H26 UNL     1       0.610   1.500   7.200  1.00  0.00           H  
HETATM   97  H27 UNL     1      -0.313   2.663   6.163  1.00  0.00           H  
HETATM   98  H28 UNL     1      -0.259   1.088   4.321  1.00  0.00           H  
HETATM   99  H29 UNL     1       0.621  -0.122   5.320  1.00  0.00           H  
HETATM  100  H30 UNL     1      -1.207   0.132   7.093  1.00  0.00           H  
HETATM  101  H31 UNL     1      -2.071   1.166   5.954  1.00  0.00           H  
HETATM  102  H32 UNL     1      -1.482  -1.806   5.511  1.00  0.00           H  
HETATM  103  H33 UNL     1      -2.996  -1.066   6.025  1.00  0.00           H  
HETATM  104  H34 UNL     1      -3.307   0.078   3.899  1.00  0.00           H  
HETATM  105  H35 UNL     1      -3.112  -1.665   3.723  1.00  0.00           H  
HETATM  106  H36 UNL     1       1.174  -0.204   2.357  1.00  0.00           H  
HETATM  107  H37 UNL     1       1.454  -2.014   2.519  1.00  0.00           H  
HETATM  108  H38 UNL     1      -0.364  -0.640   0.509  1.00  0.00           H  
HETATM  109  H39 UNL     1      -0.483  -3.019  -0.467  1.00  0.00           H  
HETATM  110  H40 UNL     1       0.528  -3.589   0.862  1.00  0.00           H  
HETATM  111  H41 UNL     1      -0.253  -5.191  -0.126  1.00  0.00           H  
HETATM  112  H42 UNL     1      -2.928  -6.186  -1.520  1.00  0.00           H  
HETATM  113  H43 UNL     1      -2.435  -2.770  -2.278  1.00  0.00           H  
HETATM  114  H44 UNL     1      -3.918  -3.167  -3.170  1.00  0.00           H  
HETATM  115  H45 UNL     1      -3.011  -0.829  -3.651  1.00  0.00           H  
HETATM  116  H46 UNL     1      -4.425   0.958  -4.045  1.00  0.00           H  
HETATM  117  H47 UNL     1      -4.899   3.379  -3.328  1.00  0.00           H  
HETATM  118  H48 UNL     1      -6.855   4.791  -2.717  1.00  0.00           H  
HETATM  119  H49 UNL     1      -9.048   4.922  -1.771  1.00  0.00           H  
HETATM  120  H50 UNL     1      -7.138  -0.636  -0.877  1.00  0.00           H  
HETATM  121  H51 UNL     1      -3.790   1.822  -1.236  1.00  0.00           H  
HETATM  122  H52 UNL     1      -2.011   2.421  -2.391  1.00  0.00           H  
HETATM  123  H53 UNL     1      -1.899  -0.244  -1.613  1.00  0.00           H  
HETATM  124  H54 UNL     1      -4.526  -0.539  -0.428  1.00  0.00           H  
HETATM  125  H55 UNL     1       2.905  -0.785  -2.511  1.00  0.00           H  
HETATM  126  H56 UNL     1       2.206   0.817  -2.688  1.00  0.00           H  
HETATM  127  H57 UNL     1       3.667   1.677  -0.818  1.00  0.00           H  
HETATM  128  H58 UNL     1       4.392   1.174  -2.332  1.00  0.00           H  
HETATM  129  H59 UNL     1       5.731   0.610  -0.356  1.00  0.00           H  
HETATM  130  H60 UNL     1       5.472  -0.673  -1.542  1.00  0.00           H  
HETATM  131  H61 UNL     1       4.126  -0.400   1.238  1.00  0.00           H  
HETATM  132  H62 UNL     1       3.990  -1.827   0.205  1.00  0.00           H  
HETATM  133  H63 UNL     1       6.516  -0.643   1.278  1.00  0.00           H  
HETATM  134  H64 UNL     1       6.506  -1.915   0.001  1.00  0.00           H  
HETATM  135  H65 UNL     1       5.222  -2.092   2.861  1.00  0.00           H  
HETATM  136  H66 UNL     1       6.844  -2.666   2.504  1.00  0.00           H  
HETATM  137  H67 UNL     1       5.175  -4.312   2.818  1.00  0.00           H  
HETATM  138  H68 UNL     1       5.964  -4.577   1.295  1.00  0.00           H  
HETATM  139  H69 UNL     1       3.090  -3.506   1.931  1.00  0.00           H  
HETATM  140  H70 UNL     1       2.500  -4.534  -0.145  1.00  0.00           H  
HETATM  141  H71 UNL     1       5.568  -5.128  -0.459  1.00  0.00           H  
HETATM  142  H72 UNL     1       4.396  -4.578  -1.749  1.00  0.00           H  
HETATM  143  H73 UNL     1       4.112  -7.096   0.058  1.00  0.00           H  
HETATM  144  H74 UNL     1       3.556  -8.241  -1.886  1.00  0.00           H  
HETATM  145  H75 UNL     1       4.090  -5.491  -3.305  1.00  0.00           H  
HETATM  146  H76 UNL     1       4.489  -7.141  -3.999  1.00  0.00           H  
HETATM  147  H77 UNL     1       1.685  -6.056  -3.252  1.00  0.00           H  
HETATM  148  H78 UNL     1       2.050  -7.659  -3.953  1.00  0.00           H  
HETATM  149  H79 UNL     1       2.635  -4.883  -5.082  1.00  0.00           H  
HETATM  150  H80 UNL     1       3.098  -6.409  -5.950  1.00  0.00           H  
HETATM  151  H81 UNL     1       0.648  -7.123  -5.791  1.00  0.00           H  
HETATM  152  H82 UNL     1       0.824  -5.610  -6.777  1.00  0.00           H  
HETATM  153  H83 UNL     1      -0.345  -6.012  -4.012  1.00  0.00           H  
HETATM  154  H84 UNL     1      -0.754  -4.837  -5.367  1.00  0.00           H  
HETATM  155  H85 UNL     1       0.664  -4.574  -4.250  1.00  0.00           H  
CONECT    1    2   71   72   73
CONECT    2    3   74   75
CONECT    3    4   76   77
CONECT    4    5   78   79
CONECT    5    6   80   81
CONECT    6    7    7   82
CONECT    7    8   83
CONECT    8    9   84   85
CONECT    9   10   10   86
CONECT   10   11   87
CONECT   11   12   88   89
CONECT   12   13   90   91
CONECT   13   14   92   93
CONECT   14   15   94   95
CONECT   15   16   96   97
CONECT   16   17   98   99
CONECT   17   18  100  101
CONECT   18   19  102  103
CONECT   19   20  104  105
CONECT   20   21   21   22
CONECT   22   23
CONECT   23   24  106  107
CONECT   24   25   51  108
CONECT   25   26  109  110
CONECT   26   27
CONECT   27   28   28   29   30
CONECT   29  111
CONECT   30   31
CONECT   31   32   32   33   34
CONECT   33  112
CONECT   34   35
CONECT   35   36  113  114
CONECT   36   37   49  115
CONECT   37   38
CONECT   38   39   47  116
CONECT   39   40   45
CONECT   40   41   41  117
CONECT   41   42  118
CONECT   42   43   43   44
CONECT   43  119
CONECT   44   45   45
CONECT   45   46
CONECT   46  120
CONECT   47   48   49  121
CONECT   48  122
CONECT   49   50  123
CONECT   50  124
CONECT   51   52
CONECT   52   53   53   54
CONECT   54   55  125  126
CONECT   55   56  127  128
CONECT   56   57  129  130
CONECT   57   58  131  132
CONECT   58   59  133  134
CONECT   59   60  135  136
CONECT   60   61  137  138
CONECT   61   62   62  139
CONECT   62   63  140
CONECT   63   64  141  142
CONECT   64   65   65  143
CONECT   65   66  144
CONECT   66   67  145  146
CONECT   67   68  147  148
CONECT   68   69  149  150
CONECT   69   70  151  152
CONECT   70  153  154  155
END
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SMILES for HMDB0115980 (CDP-DG(20:2(11Z,14Z)/18:2(9Z,12Z)))

[H]\C(CCCCC)=C(/[H])C\C([H])=C(\[H])CCCCCCCCCC(=O)OC[C@]([H])(COP(O)(=O)OP(O)(=O)OC[C@@]1([H])O[C@@]([H])(N2C=CC(=N)N=C2O)C([H])(O)[C@@]1([H])O)OC(=O)CCCCCCC\C([H])=C(\[H])C\C([H])=C(\[H])CCCCC
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INCHI for HMDB0115980 (CDP-DG(20:2(11Z,14Z)/18:2(9Z,12Z)))

InChI=1S/C50H85N3O15P2/c1-3-5-7-9-11-13-15-17-19-20-22-23-25-27-29-31-33-35-45(54)63-39-42(66-46(55)36-34-32-30-28-26-24-21-18-16-14-12-10-8-6-4-2)40-64-69(59,60)68-70(61,62)65-41-43-47(56)48(57)49(67-43)53-38-37-44(51)52-50(53)58/h11-14,17-19,21,37-38,42-43,47-49,56-57H,3-10,15-16,20,22-36,39-41H2,1-2H3,(H,59,60)(H,61,62)(H2,51,52,58)/b13-11-,14-12-,19-17-,21-18-/t42-,43-,47+,48?,49-/m1/s1
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View in JSmolView Stereo Labels
Synonyms
ValueSource
1-Eicosadienoyl-2-linoleoyl-sn-glycero-3-CDPHMDB
1-Eicosadienoyl-2-linoleoyl-sn-glycero-3-cytidine-5'-diphosphateHMDB
CDP-DG(20:2/18:2)HMDB
CDP-DG(20:2N6/18:2N6)HMDB
CDP-DG(20:2W6/18:2W6)HMDB
CDP-DG(38:4)HMDB
CDP-Diacylglycerol(20:2(11Z,14Z)/18:2(9Z,12Z))HMDB
CDP-Diacylglycerol(20:2/18:2)HMDB
CDP-Diacylglycerol(20:2N6/18:2N6)HMDB
CDP-Diacylglycerol(20:2W6/18:2W6)HMDB
CDP-Diacylglycerol(38:4)HMDB
{[(2R,3R,5R)-3,4-dihydroxy-5-(2-hydroxy-4-imino-1,4-dihydropyrimidin-1-yl)oxolan-2-yl]methoxy}({hydroxy[(2R)-3-[(11Z,14Z)-icosa-11,14-dienoyloxy]-2-[(9Z,12Z)-octadeca-9,12-dienoyloxy]propoxy]phosphoryl}oxy)phosphinateHMDB
1-eicosadienoyl-2-linoleoyl-sn-glycero-3-CDP SMPDB, HMDB
1-eicosadienoyl-2-linoleoyl-sn-glycero-3-cytidine-5'-diphosphate SMPDB, HMDB
CDP-DG(20:2/18:2) SMPDB, HMDB
CDP-DG(20:2n6/18:2n6) SMPDB, HMDB
CDP-DG(20:2w6/18:2w6) SMPDB, HMDB
CDP-DG(38:4) SMPDB, HMDB
CDP-diacylglycerol(20:2(11Z,14Z)/18:2(9Z,12Z)) SMPDB, HMDB
CDP-diacylglycerol(20:2/18:2) SMPDB, HMDB
CDP-diacylglycerol(20:2n6/18:2n6) SMPDB, HMDB
CDP-diacylglycerol(20:2w6/18:2w6) SMPDB, HMDB
CDP-DG(20:2(11Z,14Z)/18:2(9Z,12Z))SMPDB
Chemical FormulaC50H85N3O15P2
Average Molecular Weight1030.184
Monoisotopic Molecular Weight1029.545593045
IUPAC Name{[(2R,3R,5R)-3,4-dihydroxy-5-(2-hydroxy-4-imino-1,4-dihydropyrimidin-1-yl)oxolan-2-yl]methoxy}({hydroxy[(2R)-3-[(11Z,14Z)-icosa-11,14-dienoyloxy]-2-[(9Z,12Z)-octadeca-9,12-dienoyloxy]propoxy]phosphoryl}oxy)phosphinic acid
Traditional Name[(2R,3R,5R)-3,4-dihydroxy-5-(2-hydroxy-4-iminopyrimidin-1-yl)oxolan-2-yl]methoxy([hydroxy((2R)-3-[(11Z,14Z)-icosa-11,14-dienoyloxy]-2-[(9Z,12Z)-octadeca-9,12-dienoyloxy]propoxy)phosphoryl]oxy)phosphinic acid
CAS Registry NumberNot Available
SMILES
[H]\C(CCCCC)=C(/[H])C\C([H])=C(\[H])CCCCCCCCCC(=O)OC[C@]([H])(COP(O)(=O)OP(O)(=O)OC[C@@]1([H])O[C@@]([H])(N2C=CC(=N)N=C2O)C([H])(O)[C@@]1([H])O)OC(=O)CCCCCCC\C([H])=C(\[H])C\C([H])=C(\[H])CCCCC
InChI Identifier
InChI=1S/C50H85N3O15P2/c1-3-5-7-9-11-13-15-17-19-20-22-23-25-27-29-31-33-35-45(54)63-39-42(66-46(55)36-34-32-30-28-26-24-21-18-16-14-12-10-8-6-4-2)40-64-69(59,60)68-70(61,62)65-41-43-47(56)48(57)49(67-43)53-38-37-44(51)52-50(53)58/h11-14,17-19,21,37-38,42-43,47-49,56-57H,3-10,15-16,20,22-36,39-41H2,1-2H3,(H,59,60)(H,61,62)(H2,51,52,58)/b13-11-,14-12-,19-17-,21-18-/t42-,43-,47+,48?,49-/m1/s1
InChI KeyFARAENNPSKRPHQ-RKLYLEJGSA-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.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassGlycerophospholipids
Sub ClassCDP-glycerols
Direct ParentCDP-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 FrameworkAromatic heteromonocyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Source
Process
Naturally occurring process
RoleNot Available
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
logP7.17ALOGPS
logP10.85ChemAxon
logS-5.6ALOGPS
pKa (Strongest Acidic)2.55ChemAxon
pKa (Strongest Basic)1.78ChemAxon
Physiological Charge-2ChemAxon
Hydrogen Acceptor Count13ChemAxon
Hydrogen Donor Count6ChemAxon
Polar Surface Area264.26 ŲChemAxon
Rotatable Bond Count44ChemAxon
Refractivity283.7 m³·mol⁻¹ChemAxon
Polarizability112 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M+H]+297.6130932474
DeepCCS[M-H]-295.88630932474
DeepCCS[M-2H]-329.92230932474
DeepCCS[M+Na]+303.85930932474
AllCCS[M+H]+316.932859911
AllCCS[M+H-H2O]+317.432859911
AllCCS[M+NH4]+316.432859911
AllCCS[M+Na]+316.332859911
AllCCS[M-H]-294.732859911
AllCCS[M+Na-2H]-301.632859911
AllCCS[M+HCOO]-309.032859911

Predicted Retention Times

Underivatized

Chromatographic MethodRetention TimeReference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022.8.25 minutes32390414
Predicted by Siyang on May 30, 202225.277 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20222.84 minutes32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid5212.6 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid161.8 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid328.7 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid205.3 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid937.5 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid1433.8 seconds40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid1078.1 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)347.1 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid2668.3 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid1248.3 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid2442.7 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid1019.4 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid659.8 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate209.9 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA197.8 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water10.6 seconds40023050

Predicted Kovats Retention Indices

Not Available
Spectra

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - CDP-DG(20:2(11Z,14Z)/18:2(9Z,12Z)) 10V, Positive-QTOFsplash10-03di-1920000100-1d39fec04d8b7dcc46272019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - CDP-DG(20:2(11Z,14Z)/18:2(9Z,12Z)) 20V, Positive-QTOFsplash10-03di-2920000100-2273a8c9af9281821b202019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - CDP-DG(20:2(11Z,14Z)/18:2(9Z,12Z)) 40V, Positive-QTOFsplash10-03di-4921000000-790281bf4fb1629f25252019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - CDP-DG(20:2(11Z,14Z)/18:2(9Z,12Z)) 10V, Negative-QTOFsplash10-06vr-3595000401-c5a7de020981ded8178c2019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - CDP-DG(20:2(11Z,14Z)/18:2(9Z,12Z)) 20V, Negative-QTOFsplash10-0bti-8769200210-172f67fcb7eae91d9f292019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - CDP-DG(20:2(11Z,14Z)/18:2(9Z,12Z)) 40V, Negative-QTOFsplash10-0a6r-5912000000-70a46261a8827f7ec6982019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - CDP-DG(20:2(11Z,14Z)/18:2(9Z,12Z)) 10V, Positive-QTOFsplash10-0f89-9200000007-ee971506d1e994185c282021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - CDP-DG(20:2(11Z,14Z)/18:2(9Z,12Z)) 20V, Positive-QTOFsplash10-0fc0-4100000029-8e9f9d776b865efad36e2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - CDP-DG(20:2(11Z,14Z)/18:2(9Z,12Z)) 40V, Positive-QTOFsplash10-0uk9-0004901200-f1a1bc47195b8f3a44802021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - CDP-DG(20:2(11Z,14Z)/18:2(9Z,12Z)) 10V, Negative-QTOFsplash10-004i-9000000000-ce69a2b36894d6534cde2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - CDP-DG(20:2(11Z,14Z)/18:2(9Z,12Z)) 20V, Negative-QTOFsplash10-004i-9042200401-ae6ef325ab13a442e2fe2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - CDP-DG(20:2(11Z,14Z)/18:2(9Z,12Z)) 40V, Negative-QTOFsplash10-0bvi-9125000102-6b563ccb57ae9382d5fb2021-09-23Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID74877718
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound131822636
PDB IDNot Available
ChEBI ID189966
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available