Hmdb loader

Showing metabocard for CDP-DG(i-13:0/i-22:0) (HMDB0116185)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2017-09-09 07:20:47 UTC
Update Date2022-11-30 19:26:30 UTC
HMDB IDHMDB0116185
Secondary Accession NumbersNone
Metabolite Identification
Common NameCDP-DG(i-13:0/i-22:0)
DescriptionCDP-DG(i-13:0/i-22:0) 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(i-13:0/i-22:0), in particular, consists of one chain of isotridecanoic acid at the C-1 position and one chain of isodocosanoic 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?1563873684
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0116185 (CDP-DG(i-13:0/i-22:0))

CDP-DG(i-13:0/i-22:0)
  Mrv1652309161722322D          

 68 69  0  0  1  0            999 V2000
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   15.7337   -5.6806    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   19.4768   -4.2072    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

3D MOL for HMDB0116185 (CDP-DG(i-13:0/i-22:0))

HMDB0116185
     RDKit          3D
CDP-DG(i-13:0/i-22:0)
154155  0  0  0  0  0  0  0  0999 V2000
   -1.2495    1.1394   -6.4697 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3946   -0.3718   -6.4492 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1402   -0.9215   -5.7980 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6574   -0.8255   -5.8075 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8062   -0.4063   -4.3547 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1198   -0.8829   -3.7963 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3800   -0.5381   -2.3794 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.8770    3.6757    2.1130 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.8492   -5.2169   -2.1455 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.6902   -3.8490   -3.0534 N   0  0  0  0  0  0  0  0  0  0  0  0
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    7.1139   -4.6129    1.5351 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8188   -5.3829    2.5164 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7234   -5.7907    3.5054 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4094   -5.6077    3.0037 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8464   -4.5330    3.6427 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

3D SDF for HMDB0116185 (CDP-DG(i-13:0/i-22:0))

CDP-DG(i-13:0/i-22:0)
  Mrv1652309161722322D          

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 62 63  1  0  0  0  0
 63 64  1  0  0  0  0
 64 65  1  0  0  0  0
 65 66  1  0  0  0  0
 66 67  1  0  0  0  0
 66 68  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0116185

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C47H87N3O15P2/c1-37(2)28-24-20-16-13-11-9-7-5-6-8-10-12-14-18-23-27-31-43(52)63-39(34-60-42(51)30-26-22-19-15-17-21-25-29-38(3)4)35-61-66(56,57)65-67(58,59)62-36-40-44(53)45(54)46(64-40)50-33-32-41(48)49-47(50)55/h32-33,37-40,44-46,53-54H,5-31,34-36H2,1-4H3,(H,56,57)(H,58,59)(H2,48,49,55)/t39-,40-,44+,45?,46-/m1/s1

> <INCHI_KEY>
BWDQZOKNKURTEB-ZTFDZGNXSA-N

> <FORMULA>
C47H87N3O15P2

> <MOLECULAR_WEIGHT>
996.167

> <EXACT_MASS>
995.561243109

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
154

> <JCHEM_AVERAGE_POLARIZABILITY>
110.72576259327539

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{[(2R,3R,5R)-5-(4-amino-2-oxo-1,2-dihydropyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}({hydroxy[(2R)-3-[(11-methyldodecanoyl)oxy]-2-[(20-methylhenicosanoyl)oxy]propoxy]phosphoryl}oxy)phosphinic acid

> <ALOGPS_LOGP>
6.39

> <JCHEM_LOGP>
10.575356636333332

> <ALOGPS_LOGS>
-5.45

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.2716255536258676

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8631673662376511

> <JCHEM_PKA_STRONGEST_BASIC>
-0.03198989821723941

> <JCHEM_POLAR_SURFACE_AREA>
263.27

> <JCHEM_REFRACTIVITY>
253.90870000000007

> <JCHEM_ROTATABLE_BOND_COUNT>
43

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.50e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy([hydroxy((2R)-3-[(11-methyldodecanoyl)oxy]-2-[(20-methylhenicosanoyl)oxy]propoxy)phosphoryl]oxy)phosphinic acid

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0116185 (CDP-DG(i-13:0/i-22:0))

HMDB0116185
     RDKit          3D
CDP-DG(i-13:0/i-22:0)
154155  0  0  0  0  0  0  0  0999 V2000
   -1.2495    1.1394   -6.4697 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3946   -0.3718   -6.4492 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1402   -0.9215   -5.7980 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6574   -0.8255   -5.8075 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8062   -0.4063   -4.3547 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1198   -0.8829   -3.7963 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3800   -0.5381   -2.3794 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4109   -1.0955   -1.3756 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8733   -0.6474   -0.0207 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0716   -1.1159    1.1325 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6271   -0.6869    1.1394 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9218   -1.2269    2.3696 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5732   -0.7901    2.3680 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1549   -1.3912    3.5977 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5613   -1.2844    3.9151 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2842   -0.0452    4.2027 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3031    0.9596    3.1103 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2199    2.1441    3.4924 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2255    3.1125    2.3554 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8770    3.6757    2.1130 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8541    4.6605    0.9513 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2549    3.9907   -0.3183 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4677    3.8729   -0.5664 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3457    3.4995   -1.2182 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5778    2.8551   -2.4261 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3181    3.6964   -3.6436 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1018    4.3089   -3.6952 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1696    3.8886   -3.6620 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4221    2.6788   -3.5541 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2712    4.8728   -3.7523 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6191    4.2952   -3.3889 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6942    5.3577   -3.5594 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0482    4.8537   -3.1544 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0888    4.4856   -1.6767 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7746    5.6967   -0.8290 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7967    5.4604    0.6412 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8246    4.4406    1.1354 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9797    4.3547    2.6450 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0584    3.3695    3.2859 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2398    1.9603    2.8039 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3450    3.3707    4.7826 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2860    1.4104   -2.5275 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0802    0.5955   -1.6987 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6405   -0.9784   -2.0228 P   0  0  0  0  0  5  0  0  0  0  0  0
    1.2812   -1.0276   -2.6862 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8213   -1.6974   -3.0396 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5526   -1.9839   -0.6673 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7773   -3.4013   -1.2406 P   0  0  0  0  0  5  0  0  0  0  0  0
    2.1556   -3.6121   -2.7127 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1171   -3.0454   -1.2625 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0586   -4.7411   -0.3234 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5086   -4.5506    0.9557 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7211   -5.8821    1.6760 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6507   -6.5689    0.9355 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8920   -6.1505    1.2771 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6303   -5.5530    0.1955 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1933   -5.7627   -1.0606 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8492   -5.2169   -2.1455 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9773   -4.4366   -1.9720 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6902   -3.8490   -3.0534 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3804   -4.2514   -0.7038 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7257   -4.7943    0.3553 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1139   -4.6129    1.5351 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8188   -5.3829    2.5164 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7234   -5.7907    3.5054 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4094   -5.6077    3.0037 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8464   -4.5330    3.6427 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2324    1.5259   -7.5168 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1386    1.5959   -6.0063 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3062    1.4811   -6.0101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3806   -0.7184   -7.5039 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2919   -0.1506   -5.0907 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6468   -1.0522   -6.5839 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3302   -1.8849   -5.3190 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4997   -0.4661   -6.4247 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6858   -1.9389   -5.8490 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9946   -0.8845   -3.7608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7027    0.6805   -4.2837 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2114   -1.9979   -3.9032 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9093   -0.4010   -4.4409 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4254   -0.8200   -2.0888 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3611    0.5734   -2.2852 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4082   -0.7362   -1.6294 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4345   -2.2099   -1.3928 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9219   -1.0415    0.0982 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.2698    1.3852    3.0596 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.7266    2.6425    4.3557 H   0  0  0  0  0  0  0  0  0  0  0  0
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 20 21  1  0
 21 22  1  0
 22 23  2  0
 22 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
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 28 29  2  0
 28 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
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 34 35  1  0
 35 36  1  0
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 38 39  1  0
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 25 42  1  0
 42 43  1  0
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 44 46  1  0
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 53 54  1  0
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 67154  1  0
M  END
Download

PDB for HMDB0116185 (CDP-DG(i-13:0/i-22:0))

HEADER    PROTEIN                                 16-SEP-17   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: CDP-DG(i-13:0/i-22:0)                             
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   16-SEP-17         0                                  
HETATM    1  C   UNK     0      32.564  -7.496   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      30.770  -8.532   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      28.976  -7.496   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0      34.358  -8.532   0.000  0.00  0.00           O+0
HETATM    5  O   UNK     0      27.181  -8.532   0.000  0.00  0.00           O+0
HETATM    6  O   UNK     0      29.370 -10.604   0.000  0.00  0.00           O+0
HETATM    7  H   UNK     0      32.332 -10.683   0.000  0.00  0.00           H+0
HETATM    8  P   UNK     0      36.357  -7.853   0.000  0.00  0.00           P+0
HETATM    9  O   UNK     0      36.357  -9.962   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0      38.832  -8.477   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0      36.357  -5.947   0.000  0.00  0.00           O+0
HETATM   12  P   UNK     0      40.830  -7.798   0.000  0.00  0.00           P+0
HETATM   13  O   UNK     0      40.830  -9.907   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0      43.305  -8.422   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0      40.830  -5.892   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0      46.963 -12.597   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      50.084 -12.597   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      51.776 -10.958   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      48.636  -9.722   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0      44.997 -10.940   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      50.093 -14.090   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0      46.952 -14.112   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      44.990  -9.400   0.000  0.00  0.00           C+0
HETATM   24  N   UNK     0      53.036  -6.313   0.000  0.00  0.00           N+0
HETATM   25  C   UNK     0      53.036  -7.853   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      51.702  -5.543   0.000  0.00  0.00           C+0
HETATM   27  N   UNK     0      51.702  -8.624   0.000  0.00  0.00           N+0
HETATM   28  C   UNK     0      50.368  -6.313   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      50.368  -7.853   0.000  0.00  0.00           C+0
HETATM   30  N   UNK     0      51.702  -4.003   0.000  0.00  0.00           N+0
HETATM   31  O   UNK     0      54.342  -8.403   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0      25.847  -7.762   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      25.847  -6.322   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0      24.514  -8.533   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      23.181  -7.762   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      21.848  -8.533   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      20.515  -7.762   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      19.182  -8.533   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      17.849  -7.762   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      16.516  -8.533   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      15.183  -7.762   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      13.850  -8.533   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      12.517  -7.762   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      11.184  -8.533   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      11.184  -6.993   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      28.036 -11.374   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0      28.036 -12.814   0.000  0.00  0.00           O+0
HETATM   48  C   UNK     0      26.703 -10.603   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      25.370 -11.374   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      24.037 -10.603   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      22.704 -11.374   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      21.371 -10.603   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      20.038 -11.374   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      18.705 -10.603   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      17.372 -11.374   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0      16.038 -10.603   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0      14.705 -11.374   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0      13.372 -10.603   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0      12.039 -11.374   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0      10.706 -10.603   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0       9.373 -11.374   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0       8.040 -10.603   0.000  0.00  0.00           C+0
HETATM   63  C   UNK     0       6.707 -11.374   0.000  0.00  0.00           C+0
HETATM   64  C   UNK     0       5.374 -10.603   0.000  0.00  0.00           C+0
HETATM   65  C   UNK     0       4.041 -11.374   0.000  0.00  0.00           C+0
HETATM   66  C   UNK     0       2.708 -10.603   0.000  0.00  0.00           C+0
HETATM   67  C   UNK     0       1.375 -11.374   0.000  0.00  0.00           C+0
HETATM   68  C   UNK     0       1.375  -9.834   0.000  0.00  0.00           C+0
CONECT    1    2    4                                                       
CONECT    2    1    6    7    3                                             
CONECT    3    2    5                                                       
CONECT    4    1    8                                                       
CONECT    5    3   32                                                       
CONECT    6    2   46                                                       
CONECT    7    2                                                            
CONECT    8    4    9   10   11                                             
CONECT    9    8                                                            
CONECT   10    8   12                                                       
CONECT   11    8                                                            
CONECT   12   10   13   14   15                                             
CONECT   13   12                                                            
CONECT   14   12   23                                                       
CONECT   15   12                                                            
CONECT   16   17   22   20                                                  
CONECT   17   16   18   21                                                  
CONECT   18   19   17   27                                                  
CONECT   19   18   20                                                       
CONECT   20   19   16   23                                                  
CONECT   21   17                                                            
CONECT   22   16                                                            
CONECT   23   14   20                                                       
CONECT   24   25   26                                                       
CONECT   25   24   27   31                                                  
CONECT   26   24   28   30                                                  
CONECT   27   18   25   29                                                  
CONECT   28   26   29                                                       
CONECT   29   27   28                                                       
CONECT   30   26                                                            
CONECT   31   25                                                            
CONECT   32    5   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   39                                                       
CONECT   39   38   40                                                       
CONECT   40   39   41                                                       
CONECT   41   40   42                                                       
CONECT   42   41   43                                                       
CONECT   43   42   44   45                                                  
CONECT   44   43                                                            
CONECT   45   43                                                            
CONECT   46    6   47   48                                                  
CONECT   47   46                                                            
CONECT   48   46   49                                                       
CONECT   49   48   50                                                       
CONECT   50   49   51                                                       
CONECT   51   50   52                                                       
CONECT   52   51   53                                                       
CONECT   53   52   54                                                       
CONECT   54   53   55                                                       
CONECT   55   54   56                                                       
CONECT   56   55   57                                                       
CONECT   57   56   58                                                       
CONECT   58   57   59                                                       
CONECT   59   58   60                                                       
CONECT   60   59   61                                                       
CONECT   61   60   62                                                       
CONECT   62   61   63                                                       
CONECT   63   62   64                                                       
CONECT   64   63   65                                                       
CONECT   65   64   66                                                       
CONECT   66   65   67   68                                                  
CONECT   67   66                                                            
CONECT   68   66                                                            
MASTER        0    0    0    0    0    0    0    0   68    0  138    0
END
Download

3D PDB for HMDB0116185 (CDP-DG(i-13:0/i-22:0))

COMPND    HMDB0116185
HETATM    1  C1  UNL     1      -1.250   1.139  -6.470  1.00  0.00           C  
HETATM    2  C2  UNL     1      -1.395  -0.372  -6.449  1.00  0.00           C  
HETATM    3  C3  UNL     1      -0.140  -0.922  -5.798  1.00  0.00           C  
HETATM    4  C4  UNL     1      -2.657  -0.825  -5.808  1.00  0.00           C  
HETATM    5  C5  UNL     1      -2.806  -0.406  -4.355  1.00  0.00           C  
HETATM    6  C6  UNL     1      -4.120  -0.883  -3.796  1.00  0.00           C  
HETATM    7  C7  UNL     1      -4.380  -0.538  -2.379  1.00  0.00           C  
HETATM    8  C8  UNL     1      -3.411  -1.095  -1.376  1.00  0.00           C  
HETATM    9  C9  UNL     1      -3.873  -0.647  -0.021  1.00  0.00           C  
HETATM   10  C10 UNL     1      -3.072  -1.116   1.132  1.00  0.00           C  
HETATM   11  C11 UNL     1      -1.627  -0.687   1.139  1.00  0.00           C  
HETATM   12  C12 UNL     1      -0.922  -1.227   2.370  1.00  0.00           C  
HETATM   13  C13 UNL     1       0.573  -0.790   2.368  1.00  0.00           C  
HETATM   14  C14 UNL     1       1.155  -1.391   3.598  1.00  0.00           C  
HETATM   15  C15 UNL     1       2.561  -1.284   3.915  1.00  0.00           C  
HETATM   16  C16 UNL     1       3.284  -0.045   4.203  1.00  0.00           C  
HETATM   17  C17 UNL     1       3.303   0.960   3.110  1.00  0.00           C  
HETATM   18  C18 UNL     1       4.220   2.144   3.492  1.00  0.00           C  
HETATM   19  C19 UNL     1       4.226   3.113   2.355  1.00  0.00           C  
HETATM   20  C20 UNL     1       2.877   3.676   2.113  1.00  0.00           C  
HETATM   21  C21 UNL     1       2.854   4.660   0.951  1.00  0.00           C  
HETATM   22  C22 UNL     1       3.255   3.991  -0.318  1.00  0.00           C  
HETATM   23  O1  UNL     1       4.468   3.873  -0.566  1.00  0.00           O  
HETATM   24  O2  UNL     1       2.346   3.500  -1.218  1.00  0.00           O  
HETATM   25  C23 UNL     1       2.578   2.855  -2.426  1.00  0.00           C  
HETATM   26  C24 UNL     1       2.318   3.696  -3.644  1.00  0.00           C  
HETATM   27  O3  UNL     1       1.102   4.309  -3.695  1.00  0.00           O  
HETATM   28  C25 UNL     1      -0.170   3.889  -3.662  1.00  0.00           C  
HETATM   29  O4  UNL     1      -0.422   2.679  -3.554  1.00  0.00           O  
HETATM   30  C26 UNL     1      -1.271   4.873  -3.752  1.00  0.00           C  
HETATM   31  C27 UNL     1      -2.619   4.295  -3.389  1.00  0.00           C  
HETATM   32  C28 UNL     1      -3.694   5.358  -3.559  1.00  0.00           C  
HETATM   33  C29 UNL     1      -5.048   4.854  -3.154  1.00  0.00           C  
HETATM   34  C30 UNL     1      -5.089   4.486  -1.677  1.00  0.00           C  
HETATM   35  C31 UNL     1      -4.775   5.697  -0.829  1.00  0.00           C  
HETATM   36  C32 UNL     1      -4.797   5.460   0.641  1.00  0.00           C  
HETATM   37  C33 UNL     1      -3.825   4.441   1.135  1.00  0.00           C  
HETATM   38  C34 UNL     1      -3.980   4.355   2.645  1.00  0.00           C  
HETATM   39  C35 UNL     1      -3.058   3.370   3.286  1.00  0.00           C  
HETATM   40  C36 UNL     1      -3.240   1.960   2.804  1.00  0.00           C  
HETATM   41  C37 UNL     1      -3.345   3.371   4.783  1.00  0.00           C  
HETATM   42  C38 UNL     1       2.286   1.410  -2.528  1.00  0.00           C  
HETATM   43  O5  UNL     1       3.080   0.595  -1.699  1.00  0.00           O  
HETATM   44  P1  UNL     1       2.640  -0.978  -2.023  1.00  0.00           P  
HETATM   45  O6  UNL     1       1.281  -1.028  -2.686  1.00  0.00           O  
HETATM   46  O7  UNL     1       3.821  -1.697  -3.040  1.00  0.00           O  
HETATM   47  O8  UNL     1       2.553  -1.984  -0.667  1.00  0.00           O  
HETATM   48  P2  UNL     1       1.777  -3.401  -1.241  1.00  0.00           P  
HETATM   49  O9  UNL     1       2.156  -3.612  -2.713  1.00  0.00           O  
HETATM   50  O10 UNL     1       0.117  -3.045  -1.263  1.00  0.00           O  
HETATM   51  O11 UNL     1       2.059  -4.741  -0.323  1.00  0.00           O  
HETATM   52  C39 UNL     1       2.509  -4.551   0.956  1.00  0.00           C  
HETATM   53  C40 UNL     1       2.721  -5.882   1.676  1.00  0.00           C  
HETATM   54  O12 UNL     1       3.651  -6.569   0.936  1.00  0.00           O  
HETATM   55  C41 UNL     1       4.892  -6.150   1.277  1.00  0.00           C  
HETATM   56  N1  UNL     1       5.630  -5.553   0.195  1.00  0.00           N  
HETATM   57  C42 UNL     1       5.193  -5.763  -1.061  1.00  0.00           C  
HETATM   58  C43 UNL     1       5.849  -5.217  -2.146  1.00  0.00           C  
HETATM   59  C44 UNL     1       6.977  -4.437  -1.972  1.00  0.00           C  
HETATM   60  N2  UNL     1       7.690  -3.849  -3.053  1.00  0.00           N  
HETATM   61  N3  UNL     1       7.380  -4.251  -0.704  1.00  0.00           N  
HETATM   62  C45 UNL     1       6.726  -4.794   0.355  1.00  0.00           C  
HETATM   63  O13 UNL     1       7.114  -4.613   1.535  1.00  0.00           O  
HETATM   64  C46 UNL     1       4.819  -5.383   2.516  1.00  0.00           C  
HETATM   65  O14 UNL     1       5.723  -5.791   3.505  1.00  0.00           O  
HETATM   66  C47 UNL     1       3.409  -5.608   3.004  1.00  0.00           C  
HETATM   67  O15 UNL     1       2.846  -4.533   3.643  1.00  0.00           O  
HETATM   68  H1  UNL     1      -1.232   1.526  -7.517  1.00  0.00           H  
HETATM   69  H2  UNL     1      -2.139   1.596  -6.006  1.00  0.00           H  
HETATM   70  H3  UNL     1      -0.306   1.481  -6.010  1.00  0.00           H  
HETATM   71  H4  UNL     1      -1.381  -0.718  -7.504  1.00  0.00           H  
HETATM   72  H5  UNL     1       0.292  -0.151  -5.091  1.00  0.00           H  
HETATM   73  H6  UNL     1       0.647  -1.052  -6.584  1.00  0.00           H  
HETATM   74  H7  UNL     1      -0.330  -1.885  -5.319  1.00  0.00           H  
HETATM   75  H8  UNL     1      -3.500  -0.466  -6.425  1.00  0.00           H  
HETATM   76  H9  UNL     1      -2.686  -1.939  -5.849  1.00  0.00           H  
HETATM   77  H10 UNL     1      -1.995  -0.884  -3.761  1.00  0.00           H  
HETATM   78  H11 UNL     1      -2.703   0.681  -4.284  1.00  0.00           H  
HETATM   79  H12 UNL     1      -4.211  -1.998  -3.903  1.00  0.00           H  
HETATM   80  H13 UNL     1      -4.909  -0.401  -4.441  1.00  0.00           H  
HETATM   81  H14 UNL     1      -5.425  -0.820  -2.089  1.00  0.00           H  
HETATM   82  H15 UNL     1      -4.361   0.573  -2.285  1.00  0.00           H  
HETATM   83  H16 UNL     1      -2.408  -0.736  -1.629  1.00  0.00           H  
HETATM   84  H17 UNL     1      -3.434  -2.210  -1.393  1.00  0.00           H  
HETATM   85  H18 UNL     1      -4.922  -1.041   0.098  1.00  0.00           H  
HETATM   86  H19 UNL     1      -3.910   0.474   0.010  1.00  0.00           H  
HETATM   87  H20 UNL     1      -3.126  -2.249   1.169  1.00  0.00           H  
HETATM   88  H21 UNL     1      -3.560  -0.811   2.084  1.00  0.00           H  
HETATM   89  H22 UNL     1      -1.497   0.398   1.105  1.00  0.00           H  
HETATM   90  H23 UNL     1      -1.141  -1.153   0.259  1.00  0.00           H  
HETATM   91  H24 UNL     1      -1.408  -0.885   3.282  1.00  0.00           H  
HETATM   92  H25 UNL     1      -0.896  -2.332   2.354  1.00  0.00           H  
HETATM   93  H26 UNL     1       1.078  -1.224   1.499  1.00  0.00           H  
HETATM   94  H27 UNL     1       0.592   0.295   2.366  1.00  0.00           H  
HETATM   95  H28 UNL     1       0.569  -0.990   4.513  1.00  0.00           H  
HETATM   96  H29 UNL     1       0.905  -2.508   3.552  1.00  0.00           H  
HETATM   97  H30 UNL     1       2.818  -1.992   4.810  1.00  0.00           H  
HETATM   98  H31 UNL     1       3.115  -1.876   3.083  1.00  0.00           H  
HETATM   99  H32 UNL     1       2.793   0.488   5.090  1.00  0.00           H  
HETATM  100  H33 UNL     1       4.363  -0.235   4.493  1.00  0.00           H  
HETATM  101  H34 UNL     1       2.270   1.385   3.060  1.00  0.00           H  
HETATM  102  H35 UNL     1       3.687   0.551   2.184  1.00  0.00           H  
HETATM  103  H36 UNL     1       3.727   2.642   4.356  1.00  0.00           H  
HETATM  104  H37 UNL     1       5.203   1.739   3.748  1.00  0.00           H  
HETATM  105  H38 UNL     1       4.653   2.576   1.480  1.00  0.00           H  
HETATM  106  H39 UNL     1       4.991   3.912   2.580  1.00  0.00           H  
HETATM  107  H40 UNL     1       2.573   4.248   3.014  1.00  0.00           H  
HETATM  108  H41 UNL     1       2.081   2.938   1.920  1.00  0.00           H  
HETATM  109  H42 UNL     1       3.546   5.484   1.216  1.00  0.00           H  
HETATM  110  H43 UNL     1       1.833   5.087   0.924  1.00  0.00           H  
HETATM  111  H44 UNL     1       3.782   2.844  -2.447  1.00  0.00           H  
HETATM  112  H45 UNL     1       3.093   4.540  -3.674  1.00  0.00           H  
HETATM  113  H46 UNL     1       2.513   3.078  -4.581  1.00  0.00           H  
HETATM  114  H47 UNL     1      -1.336   5.318  -4.777  1.00  0.00           H  
HETATM  115  H48 UNL     1      -1.047   5.709  -3.067  1.00  0.00           H  
HETATM  116  H49 UNL     1      -2.886   3.493  -4.135  1.00  0.00           H  
HETATM  117  H50 UNL     1      -2.565   3.908  -2.367  1.00  0.00           H  
HETATM  118  H51 UNL     1      -3.408   6.317  -3.120  1.00  0.00           H  
HETATM  119  H52 UNL     1      -3.750   5.520  -4.675  1.00  0.00           H  
HETATM  120  H53 UNL     1      -5.827   5.560  -3.430  1.00  0.00           H  
HETATM  121  H54 UNL     1      -5.234   3.908  -3.713  1.00  0.00           H  
HETATM  122  H55 UNL     1      -6.125   4.177  -1.445  1.00  0.00           H  
HETATM  123  H56 UNL     1      -4.428   3.633  -1.450  1.00  0.00           H  
HETATM  124  H57 UNL     1      -3.722   5.986  -1.114  1.00  0.00           H  
HETATM  125  H58 UNL     1      -5.415   6.553  -1.054  1.00  0.00           H  
HETATM  126  H59 UNL     1      -5.812   5.160   0.984  1.00  0.00           H  
HETATM  127  H60 UNL     1      -4.515   6.429   1.125  1.00  0.00           H  
HETATM  128  H61 UNL     1      -4.122   3.451   0.697  1.00  0.00           H  
HETATM  129  H62 UNL     1      -2.789   4.660   0.846  1.00  0.00           H  
HETATM  130  H63 UNL     1      -5.015   4.105   2.917  1.00  0.00           H  
HETATM  131  H64 UNL     1      -3.737   5.361   3.079  1.00  0.00           H  
HETATM  132  H65 UNL     1      -1.983   3.676   3.196  1.00  0.00           H  
HETATM  133  H66 UNL     1      -3.184   1.974   1.714  1.00  0.00           H  
HETATM  134  H67 UNL     1      -2.451   1.337   3.279  1.00  0.00           H  
HETATM  135  H68 UNL     1      -4.204   1.522   3.095  1.00  0.00           H  
HETATM  136  H69 UNL     1      -4.427   3.285   4.916  1.00  0.00           H  
HETATM  137  H70 UNL     1      -2.943   4.253   5.277  1.00  0.00           H  
HETATM  138  H71 UNL     1      -2.904   2.414   5.171  1.00  0.00           H  
HETATM  139  H72 UNL     1       2.332   0.996  -3.541  1.00  0.00           H  
HETATM  140  H73 UNL     1       1.218   1.243  -2.173  1.00  0.00           H  
HETATM  141  H74 UNL     1       3.446  -2.038  -3.869  1.00  0.00           H  
HETATM  142  H75 UNL     1      -0.359  -3.661  -1.876  1.00  0.00           H  
HETATM  143  H76 UNL     1       1.720  -4.010   1.542  1.00  0.00           H  
HETATM  144  H77 UNL     1       3.415  -3.930   1.004  1.00  0.00           H  
HETATM  145  H78 UNL     1       1.797  -6.453   1.758  1.00  0.00           H  
HETATM  146  H79 UNL     1       5.480  -7.097   1.521  1.00  0.00           H  
HETATM  147  H80 UNL     1       4.302  -6.374  -1.264  1.00  0.00           H  
HETATM  148  H81 UNL     1       5.505  -5.378  -3.168  1.00  0.00           H  
HETATM  149  H82 UNL     1       8.731  -3.906  -3.076  1.00  0.00           H  
HETATM  150  H83 UNL     1       7.246  -3.349  -3.853  1.00  0.00           H  
HETATM  151  H84 UNL     1       4.877  -4.264   2.381  1.00  0.00           H  
HETATM  152  H85 UNL     1       5.735  -5.070   4.196  1.00  0.00           H  
HETATM  153  H86 UNL     1       3.327  -6.506   3.651  1.00  0.00           H  
HETATM  154  H87 UNL     1       3.385  -4.281   4.439  1.00  0.00           H  
CONECT    1    2   68   69   70
CONECT    2    3    4   71
CONECT    3   72   73   74
CONECT    4    5   75   76
CONECT    5    6   77   78
CONECT    6    7   79   80
CONECT    7    8   81   82
CONECT    8    9   83   84
CONECT    9   10   85   86
CONECT   10   11   87   88
CONECT   11   12   89   90
CONECT   12   13   91   92
CONECT   13   14   93   94
CONECT   14   15   95   96
CONECT   15   16   97   98
CONECT   16   17   99  100
CONECT   17   18  101  102
CONECT   18   19  103  104
CONECT   19   20  105  106
CONECT   20   21  107  108
CONECT   21   22  109  110
CONECT   22   23   23   24
CONECT   24   25
CONECT   25   26   42  111
CONECT   26   27  112  113
CONECT   27   28
CONECT   28   29   29   30
CONECT   30   31  114  115
CONECT   31   32  116  117
CONECT   32   33  118  119
CONECT   33   34  120  121
CONECT   34   35  122  123
CONECT   35   36  124  125
CONECT   36   37  126  127
CONECT   37   38  128  129
CONECT   38   39  130  131
CONECT   39   40   41  132
CONECT   40  133  134  135
CONECT   41  136  137  138
CONECT   42   43  139  140
CONECT   43   44
CONECT   44   45   45   46   47
CONECT   46  141
CONECT   47   48
CONECT   48   49   49   50   51
CONECT   50  142
CONECT   51   52
CONECT   52   53  143  144
CONECT   53   54   66  145
CONECT   54   55
CONECT   55   56   64  146
CONECT   56   57   62
CONECT   57   58   58  147
CONECT   58   59  148
CONECT   59   60   61   61
CONECT   60  149  150
CONECT   61   62
CONECT   62   63   63
CONECT   64   65   66  151
CONECT   65  152
CONECT   66   67  153
CONECT   67  154
END
Download

SMILES for HMDB0116185 (CDP-DG(i-13:0/i-22:0))

[H][C@@](COC(=O)CCCCCCCCCC(C)C)(COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H](C(O)[C@H]1O)N1C=CC(N)=NC1=O)OC(=O)CCCCCCCCCCCCCCCCCCC(C)C
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INCHI for HMDB0116185 (CDP-DG(i-13:0/i-22:0))

InChI=1S/C47H87N3O15P2/c1-37(2)28-24-20-16-13-11-9-7-5-6-8-10-12-14-18-23-27-31-43(52)63-39(34-60-42(51)30-26-22-19-15-17-21-25-29-38(3)4)35-61-66(56,57)65-67(58,59)62-36-40-44(53)45(54)46(64-40)50-33-32-41(48)49-47(50)55/h32-33,37-40,44-46,53-54H,5-31,34-36H2,1-4H3,(H,56,57)(H,58,59)(H2,48,49,55)/t39-,40-,44+,45?,46-/m1/s1
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View in JSmolView Stereo Labels
Synonyms
ValueSource
1-isotridecanoyl-2-isodocosanoyl-sn-glycero-3-CDPSMPDB, HMDB
1-isotridecanoyl-2-isodocosanoyl-sn-glycero-3-cytidine-5'-diphosphateSMPDB, HMDB
CDP-DG(i-13:0/i-22:0)SMPDB
CDP-DG(35:0)SMPDB, HMDB
CDP-diacylglycerol(i-13:0/i-22:0)SMPDB, HMDB
CDP-diacylglycerol(35:0)SMPDB, HMDB
{[(2R,3R,5R)-3,4-dihydroxy-5-(2-hydroxy-4-imino-1,4-dihydropyrimidin-1-yl)oxolan-2-yl]methoxy}({hydroxy[(2R)-3-[(11-methyldodecanoyl)oxy]-2-[(20-methylhenicosanoyl)oxy]propoxy]phosphoryl}oxy)phosphinateGenerator, HMDB
Chemical FormulaC47H87N3O15P2
Average Molecular Weight996.167
Monoisotopic Molecular Weight995.561243109
IUPAC Name{[(2R,3R,5R)-5-(4-amino-2-oxo-1,2-dihydropyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}({hydroxy[(2R)-3-[(11-methyldodecanoyl)oxy]-2-[(20-methylhenicosanoyl)oxy]propoxy]phosphoryl}oxy)phosphinic acid
Traditional Name[(2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy([hydroxy((2R)-3-[(11-methyldodecanoyl)oxy]-2-[(20-methylhenicosanoyl)oxy]propoxy)phosphoryl]oxy)phosphinic acid
CAS Registry NumberNot Available
SMILES
[H][C@@](COC(=O)CCCCCCCCCC(C)C)(COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H](C(O)[C@H]1O)N1C=CC(N)=NC1=O)OC(=O)CCCCCCCCCCCCCCCCCCC(C)C
InChI Identifier
InChI=1S/C47H87N3O15P2/c1-37(2)28-24-20-16-13-11-9-7-5-6-8-10-12-14-18-23-27-31-43(52)63-39(34-60-42(51)30-26-22-19-15-17-21-25-29-38(3)4)35-61-66(56,57)65-67(58,59)62-36-40-44(53)45(54)46(64-40)50-33-32-41(48)49-47(50)55/h32-33,37-40,44-46,53-54H,5-31,34-36H2,1-4H3,(H,56,57)(H,58,59)(H2,48,49,55)/t39-,40-,44+,45?,46-/m1/s1
InChI KeyBWDQZOKNKURTEB-ZTFDZGNXSA-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
DispositionNot Available
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
logP6.39ALOGPS
logP10.58ChemAxon
logS-5.4ALOGPS
pKa (Strongest Acidic)1.86ChemAxon
pKa (Strongest Basic)-0.032ChemAxon
Physiological Charge-2ChemAxon
Hydrogen Acceptor Count12ChemAxon
Hydrogen Donor Count5ChemAxon
Polar Surface Area263.27 ŲChemAxon
Rotatable Bond Count43ChemAxon
Refractivity253.91 m³·mol⁻¹ChemAxon
Polarizability110.73 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]+279.9930932474
DeepCCS[M-H]-278.16530932474
DeepCCS[M-2H]-311.54830932474
DeepCCS[M+Na]+285.59630932474
AllCCS[M+H]+308.532859911
AllCCS[M+H-H2O]+308.832859911
AllCCS[M+NH4]+308.232859911
AllCCS[M+Na]+308.132859911
AllCCS[M-H]-303.032859911
AllCCS[M+Na-2H]-309.832859911
AllCCS[M+HCOO]-317.132859911

Predicted Kovats Retention Indices

Not Available
Spectra

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - CDP-DG(i-13:0/i-22:0) 10V, Positive-QTOFsplash10-03di-0901000001-cca643a8d117b20ffd742019-02-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - CDP-DG(i-13:0/i-22:0) 20V, Positive-QTOFsplash10-03di-1901000000-d4fbb9daa7e3762797192019-02-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - CDP-DG(i-13:0/i-22:0) 40V, Positive-QTOFsplash10-03di-3920000000-f91dcf9af9c657b021732019-02-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - CDP-DG(i-13:0/i-22:0) 10V, Negative-QTOFsplash10-08fs-0932001103-923a9624badbe1657c972019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - CDP-DG(i-13:0/i-22:0) 20V, Negative-QTOFsplash10-03di-4943100201-5d3fc4c792d64d43c4f02019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - CDP-DG(i-13:0/i-22:0) 40V, Negative-QTOFsplash10-08i0-4911000000-bccdf5312e6002b8f7ee2019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - CDP-DG(i-13:0/i-22:0) 10V, Negative-QTOFsplash10-0006-0000000009-103a992f91f5d6d83aad2021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - CDP-DG(i-13:0/i-22:0) 20V, Negative-QTOFsplash10-01tc-9114605003-f1e14d4af14f367b57052021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - CDP-DG(i-13:0/i-22:0) 40V, Negative-QTOFsplash10-0kl0-4309301101-2da896117aa67051325c2021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - CDP-DG(i-13:0/i-22:0) 10V, Positive-QTOFsplash10-0002-0001010019-f3817f2e0574f8f294672021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - CDP-DG(i-13:0/i-22:0) 20V, Positive-QTOFsplash10-0fbd-2100000029-541331a418dc22f29d422021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - CDP-DG(i-13:0/i-22:0) 40V, Positive-QTOFsplash10-004i-0018900000-ff87b20d23124a89e5802021-09-25Wishart 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 IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound131822841
PDB IDNot Available
ChEBI IDNot Available
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