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Showing metabocard for CDP-DG(i-21:0/i-24:0) (HMDB0116329)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2017-09-09 07:51:52 UTC
Update Date2022-11-30 19:26:34 UTC
HMDB IDHMDB0116329
Secondary Accession NumbersNone
Metabolite Identification
Common NameCDP-DG(i-21:0/i-24:0)
DescriptionCDP-DG(i-21:0/i-24:0) 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-21:0/i-24:0), in particular, consists of one chain of isoheneicosanoic acid at the C-1 position and one chain of isotetracosanoic 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?1563873703
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0116329 (CDP-DG(i-21:0/i-24:0))

CDP-DG(i-21:0/i-24:0)
  Mrv1652309161722392D          

 78 79  0  0  1  0            999 V2000
   17.4451   -4.0157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4838   -4.5706    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.5226   -4.0157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4061   -4.5706    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5612   -4.5706    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7337   -5.6806    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.3206   -5.7230    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.4768   -4.2072    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   19.4768   -5.3368    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.8027   -4.5411    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.4768   -3.1857    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.8732   -4.1777    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
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   23.1992   -4.5116    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.8732   -3.1563    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.1589   -6.7486    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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   25.1528   -7.5601    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.1017   -5.0357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.4120   -3.3822    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

3D MOL for HMDB0116329 (CDP-DG(i-21:0/i-24:0))

HMDB0116329
     RDKit          3D
CDP-DG(i-21:0/i-24:0)
184185  0  0  0  0  0  0  0  0999 V2000
   -0.4465    4.9873   -3.2071 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9344    5.1822   -2.6937 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2507    4.1127   -1.6766 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9004    5.0823   -3.8877 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2995    5.2878   -3.4104 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3048    5.2707   -4.4852 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6041    4.1129   -5.3006 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6644    3.4209   -6.1940 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9831    4.2659   -7.2259 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2491    3.4806   -8.2429 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1831    2.5500   -7.9037 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.9615    1.7999   -7.1526 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.2480    2.5042   -5.1705 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.0368    2.1383   -2.3133 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.6875   -7.1272    1.7924 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3901   -6.8701    2.9423 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.3992   -6.8573    1.7272 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6172   -6.2002    1.7019 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.6707   -6.9694    1.0779 N   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

3D SDF for HMDB0116329 (CDP-DG(i-21:0/i-24:0))

CDP-DG(i-21:0/i-24:0)
  Mrv1652309161722392D          

 78 79  0  0  1  0            999 V2000
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M  END
> <DATABASE_ID>
HMDB0116329

> <DATABASE_NAME>
hmdb

> <SMILES>
[H][C@@](COC(=O)CCCCCCCCCCCCCCCCCC(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)CCCCCCCCCCCCCCCCCCCCC(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C57H107N3O15P2/c1-47(2)38-34-30-26-22-18-14-10-7-5-6-8-12-17-21-25-29-33-37-41-53(62)73-49(44-70-52(61)40-36-32-28-24-20-16-13-9-11-15-19-23-27-31-35-39-48(3)4)45-71-76(66,67)75-77(68,69)72-46-50-54(63)55(64)56(74-50)60-43-42-51(58)59-57(60)65/h42-43,47-50,54-56,63-64H,5-41,44-46H2,1-4H3,(H,66,67)(H,68,69)(H2,58,59,65)/t49-,50-,54+,55?,56-/m1/s1

> <INCHI_KEY>
DNGJSKHPNDEPRX-MDZYJKDWSA-N

> <FORMULA>
C57H107N3O15P2

> <MOLECULAR_WEIGHT>
1136.437

> <EXACT_MASS>
1135.717743753

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
184

> <JCHEM_AVERAGE_POLARIZABILITY>
132.07097461318492

> <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-[(19-methylicosanoyl)oxy]-2-[(22-methyltricosanoyl)oxy]propoxy]phosphoryl}oxy)phosphinic acid

> <ALOGPS_LOGP>
7.89

> <JCHEM_LOGP>
15.021043286333331

> <ALOGPS_LOGS>
-6.43

> <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>
299.9187

> <JCHEM_ROTATABLE_BOND_COUNT>
53

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.25e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy([hydroxy((2R)-3-[(19-methylicosanoyl)oxy]-2-[(22-methyltricosanoyl)oxy]propoxy)phosphoryl]oxy)phosphinic acid

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0116329 (CDP-DG(i-21:0/i-24:0))

HMDB0116329
     RDKit          3D
CDP-DG(i-21:0/i-24:0)
184185  0  0  0  0  0  0  0  0999 V2000
   -0.4465    4.9873   -3.2071 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9344    5.1822   -2.6937 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2507    4.1127   -1.6766 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9004    5.0823   -3.8877 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2995    5.2878   -3.4104 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3048    5.2707   -4.4852 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6041    4.1129   -5.3006 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6644    3.4209   -6.1940 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9831    4.2659   -7.2259 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2491    3.4806   -8.2429 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1831    2.5500   -7.9037 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0759    3.0549   -7.2463 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.2480    2.5042   -5.1705 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.0135   -0.1278   -1.3935 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.9099   -1.3753   -0.9500 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4383   -1.7722   -1.5427 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1798   -2.5568   -0.5372 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.9612   -1.4544    3.7540 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.8413   -1.0091    4.8791 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.7721    1.2497    4.9424 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0749    1.0320    3.6416 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8100    2.2408    2.8233 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.2313    4.4010    2.5360 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0483    5.5561    2.9832 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4587    5.2439    3.3701 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2517    6.4377    3.7799 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7233    7.2032    4.9411 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6119    6.4342    6.2219 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0500    7.4237    7.2554 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9305    5.8663    6.7036 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8318   -5.4160   -0.1137 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4325   -5.5984   -0.1379 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.7333   -7.9883    2.0641 P   0  0  0  0  0  5  0  0  0  0  0  0
    1.5825   -7.1704    3.0346 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3435   -9.4401    2.8344 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6875   -7.1272    1.7924 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3901   -6.8701    2.9423 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6267   -6.0944    2.5895 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.3992   -6.8573    1.7272 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6172   -6.2002    1.7019 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.6707   -6.9694    1.0779 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8319   -8.2900    1.3077 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8317   -9.0313    0.7208 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7336   -8.4228   -0.1531 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7758   -9.1656   -0.7755 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5524   -7.1044   -0.3666 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5642   -6.4080    0.2229 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3990   -5.1594    0.0149 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9268   -5.9239    3.1626 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6848   -6.9463    3.7123 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5337   -5.8631    3.7726 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.3284   -6.8687    4.7004 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6254    5.3742   -4.2365 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.3398    3.7913   -1.1471 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6872    3.2402   -2.2144 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.6459    5.9267   -4.5647 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3524    6.2576   -2.8070 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.2993    5.5700   -3.9544 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1887    6.2267   -5.1357 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

PDB for HMDB0116329 (CDP-DG(i-21:0/i-24:0))

HEADER    PROTEIN                                 16-SEP-17   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: CDP-DG(i-21:0/i-24:0)                             
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   16-SEP-17         0                                  
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HETATM   62  C   UNK     0      18.705 -10.603   0.000  0.00  0.00           C+0
HETATM   63  C   UNK     0      17.372 -11.374   0.000  0.00  0.00           C+0
HETATM   64  C   UNK     0      16.038 -10.603   0.000  0.00  0.00           C+0
HETATM   65  C   UNK     0      14.705 -11.374   0.000  0.00  0.00           C+0
HETATM   66  C   UNK     0      13.372 -10.603   0.000  0.00  0.00           C+0
HETATM   67  C   UNK     0      12.039 -11.374   0.000  0.00  0.00           C+0
HETATM   68  C   UNK     0      10.706 -10.603   0.000  0.00  0.00           C+0
HETATM   69  C   UNK     0       9.373 -11.374   0.000  0.00  0.00           C+0
HETATM   70  C   UNK     0       8.040 -10.603   0.000  0.00  0.00           C+0
HETATM   71  C   UNK     0       6.707 -11.374   0.000  0.00  0.00           C+0
HETATM   72  C   UNK     0       5.374 -10.603   0.000  0.00  0.00           C+0
HETATM   73  C   UNK     0       4.041 -11.374   0.000  0.00  0.00           C+0
HETATM   74  C   UNK     0       2.708 -10.603   0.000  0.00  0.00           C+0
HETATM   75  C   UNK     0       1.375 -11.374   0.000  0.00  0.00           C+0
HETATM   76  C   UNK     0       0.042 -10.603   0.000  0.00  0.00           C+0
HETATM   77  C   UNK     0      -1.291 -11.374   0.000  0.00  0.00           C+0
HETATM   78  C   UNK     0      -1.291  -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   54                                                       
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                                                       
CONECT   44   43   45                                                       
CONECT   45   44   46                                                       
CONECT   46   45   47                                                       
CONECT   47   46   48                                                       
CONECT   48   47   49                                                       
CONECT   49   48   50                                                       
CONECT   50   49   51                                                       
CONECT   51   50   52   53                                                  
CONECT   52   51                                                            
CONECT   53   51                                                            
CONECT   54    6   55   56                                                  
CONECT   55   54                                                            
CONECT   56   54   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                                                       
CONECT   67   66   68                                                       
CONECT   68   67   69                                                       
CONECT   69   68   70                                                       
CONECT   70   69   71                                                       
CONECT   71   70   72                                                       
CONECT   72   71   73                                                       
CONECT   73   72   74                                                       
CONECT   74   73   75                                                       
CONECT   75   74   76                                                       
CONECT   76   75   77   78                                                  
CONECT   77   76                                                            
CONECT   78   76                                                            
MASTER        0    0    0    0    0    0    0    0   78    0  158    0
END
Download

3D PDB for HMDB0116329 (CDP-DG(i-21:0/i-24:0))

COMPND    HMDB0116329
HETATM    1  C1  UNL     1      -0.447   4.987  -3.207  1.00  0.00           C  
HETATM    2  C2  UNL     1       0.934   5.182  -2.694  1.00  0.00           C  
HETATM    3  C3  UNL     1       1.251   4.113  -1.677  1.00  0.00           C  
HETATM    4  C4  UNL     1       1.900   5.082  -3.888  1.00  0.00           C  
HETATM    5  C5  UNL     1       3.299   5.288  -3.410  1.00  0.00           C  
HETATM    6  C6  UNL     1       4.305   5.271  -4.485  1.00  0.00           C  
HETATM    7  C7  UNL     1       4.604   4.113  -5.301  1.00  0.00           C  
HETATM    8  C8  UNL     1       3.664   3.421  -6.194  1.00  0.00           C  
HETATM    9  C9  UNL     1       2.983   4.266  -7.226  1.00  0.00           C  
HETATM   10  C10 UNL     1       2.249   3.481  -8.243  1.00  0.00           C  
HETATM   11  C11 UNL     1       1.183   2.550  -7.904  1.00  0.00           C  
HETATM   12  C12 UNL     1      -0.076   3.055  -7.246  1.00  0.00           C  
HETATM   13  C13 UNL     1      -0.961   1.800  -7.153  1.00  0.00           C  
HETATM   14  C14 UNL     1      -2.303   2.011  -6.582  1.00  0.00           C  
HETATM   15  C15 UNL     1      -2.248   2.504  -5.170  1.00  0.00           C  
HETATM   16  C16 UNL     1      -3.688   2.678  -4.667  1.00  0.00           C  
HETATM   17  C17 UNL     1      -3.700   3.152  -3.238  1.00  0.00           C  
HETATM   18  C18 UNL     1      -3.037   2.138  -2.313  1.00  0.00           C  
HETATM   19  C19 UNL     1      -3.769   0.816  -2.285  1.00  0.00           C  
HETATM   20  C20 UNL     1      -3.013  -0.128  -1.394  1.00  0.00           C  
HETATM   21  C21 UNL     1      -1.655  -0.477  -1.925  1.00  0.00           C  
HETATM   22  C22 UNL     1      -0.910  -1.375  -0.950  1.00  0.00           C  
HETATM   23  C23 UNL     1       0.438  -1.772  -1.543  1.00  0.00           C  
HETATM   24  C24 UNL     1       1.180  -2.557  -0.537  1.00  0.00           C  
HETATM   25  O1  UNL     1       0.753  -2.671   0.656  1.00  0.00           O  
HETATM   26  O2  UNL     1       2.383  -3.218  -0.815  1.00  0.00           O  
HETATM   27  C25 UNL     1       3.050  -3.927   0.250  1.00  0.00           C  
HETATM   28  C26 UNL     1       4.508  -3.605   0.228  1.00  0.00           C  
HETATM   29  O3  UNL     1       4.766  -2.235   0.242  1.00  0.00           O  
HETATM   30  C27 UNL     1       6.050  -1.711   0.261  1.00  0.00           C  
HETATM   31  O4  UNL     1       7.058  -2.482   0.293  1.00  0.00           O  
HETATM   32  C28 UNL     1       6.269  -0.260   0.235  1.00  0.00           C  
HETATM   33  C29 UNL     1       5.879   0.492   1.429  1.00  0.00           C  
HETATM   34  C30 UNL     1       6.491   0.269   2.733  1.00  0.00           C  
HETATM   35  C31 UNL     1       6.363  -1.024   3.431  1.00  0.00           C  
HETATM   36  C32 UNL     1       4.961  -1.454   3.754  1.00  0.00           C  
HETATM   37  C33 UNL     1       4.208  -0.454   4.604  1.00  0.00           C  
HETATM   38  C34 UNL     1       2.841  -1.009   4.879  1.00  0.00           C  
HETATM   39  C35 UNL     1       1.988  -0.057   5.690  1.00  0.00           C  
HETATM   40  C36 UNL     1       1.772   1.250   4.942  1.00  0.00           C  
HETATM   41  C37 UNL     1       1.075   1.032   3.642  1.00  0.00           C  
HETATM   42  C38 UNL     1       0.810   2.241   2.823  1.00  0.00           C  
HETATM   43  C39 UNL     1      -0.060   3.288   3.518  1.00  0.00           C  
HETATM   44  C40 UNL     1      -0.231   4.401   2.536  1.00  0.00           C  
HETATM   45  C41 UNL     1      -1.048   5.556   2.983  1.00  0.00           C  
HETATM   46  C42 UNL     1      -2.459   5.244   3.370  1.00  0.00           C  
HETATM   47  C43 UNL     1      -3.252   6.438   3.780  1.00  0.00           C  
HETATM   48  C44 UNL     1      -2.723   7.203   4.941  1.00  0.00           C  
HETATM   49  C45 UNL     1      -2.612   6.434   6.222  1.00  0.00           C  
HETATM   50  C46 UNL     1      -2.050   7.424   7.255  1.00  0.00           C  
HETATM   51  C47 UNL     1      -3.931   5.866   6.704  1.00  0.00           C  
HETATM   52  C48 UNL     1       2.832  -5.416  -0.114  1.00  0.00           C  
HETATM   53  O5  UNL     1       1.432  -5.598  -0.138  1.00  0.00           O  
HETATM   54  P1  UNL     1       1.037  -7.182  -0.537  1.00  0.00           P  
HETATM   55  O6  UNL     1      -0.493  -7.254  -0.538  1.00  0.00           O  
HETATM   56  O7  UNL     1       1.646  -7.561  -2.062  1.00  0.00           O  
HETATM   57  O8  UNL     1       1.573  -8.276   0.630  1.00  0.00           O  
HETATM   58  P2  UNL     1       0.733  -7.988   2.064  1.00  0.00           P  
HETATM   59  O9  UNL     1       1.582  -7.170   3.035  1.00  0.00           O  
HETATM   60  O10 UNL     1       0.343  -9.440   2.834  1.00  0.00           O  
HETATM   61  O11 UNL     1      -0.687  -7.127   1.792  1.00  0.00           O  
HETATM   62  C49 UNL     1      -1.390  -6.870   2.942  1.00  0.00           C  
HETATM   63  C50 UNL     1      -2.627  -6.094   2.590  1.00  0.00           C  
HETATM   64  O12 UNL     1      -3.399  -6.857   1.727  1.00  0.00           O  
HETATM   65  C51 UNL     1      -4.617  -6.200   1.702  1.00  0.00           C  
HETATM   66  N1  UNL     1      -5.671  -6.969   1.078  1.00  0.00           N  
HETATM   67  C52 UNL     1      -5.832  -8.290   1.308  1.00  0.00           C  
HETATM   68  C53 UNL     1      -6.832  -9.031   0.721  1.00  0.00           C  
HETATM   69  C54 UNL     1      -7.734  -8.423  -0.153  1.00  0.00           C  
HETATM   70  N2  UNL     1      -8.776  -9.166  -0.776  1.00  0.00           N  
HETATM   71  N3  UNL     1      -7.552  -7.104  -0.367  1.00  0.00           N  
HETATM   72  C55 UNL     1      -6.564  -6.408   0.223  1.00  0.00           C  
HETATM   73  O13 UNL     1      -6.399  -5.159   0.015  1.00  0.00           O  
HETATM   74  C56 UNL     1      -4.927  -5.924   3.163  1.00  0.00           C  
HETATM   75  O14 UNL     1      -5.685  -6.946   3.712  1.00  0.00           O  
HETATM   76  C57 UNL     1      -3.534  -5.863   3.773  1.00  0.00           C  
HETATM   77  O15 UNL     1      -3.328  -6.869   4.700  1.00  0.00           O  
HETATM   78  H1  UNL     1      -0.625   5.374  -4.237  1.00  0.00           H  
HETATM   79  H2  UNL     1      -0.770   3.935  -3.133  1.00  0.00           H  
HETATM   80  H3  UNL     1      -1.154   5.555  -2.536  1.00  0.00           H  
HETATM   81  H4  UNL     1       1.032   6.204  -2.302  1.00  0.00           H  
HETATM   82  H5  UNL     1       1.955   4.562  -0.951  1.00  0.00           H  
HETATM   83  H6  UNL     1       0.340   3.791  -1.147  1.00  0.00           H  
HETATM   84  H7  UNL     1       1.687   3.240  -2.214  1.00  0.00           H  
HETATM   85  H8  UNL     1       1.800   4.102  -4.359  1.00  0.00           H  
HETATM   86  H9  UNL     1       1.646   5.927  -4.565  1.00  0.00           H  
HETATM   87  H10 UNL     1       3.352   6.258  -2.807  1.00  0.00           H  
HETATM   88  H11 UNL     1       3.550   4.523  -2.594  1.00  0.00           H  
HETATM   89  H12 UNL     1       5.299   5.570  -3.954  1.00  0.00           H  
HETATM   90  H13 UNL     1       4.189   6.227  -5.136  1.00  0.00           H  
HETATM   91  H14 UNL     1       4.979   3.297  -4.551  1.00  0.00           H  
HETATM   92  H15 UNL     1       5.618   4.267  -5.867  1.00  0.00           H  
HETATM   93  H16 UNL     1       3.016   2.711  -5.659  1.00  0.00           H  
HETATM   94  H17 UNL     1       4.326   2.701  -6.820  1.00  0.00           H  
HETATM   95  H18 UNL     1       3.793   4.822  -7.758  1.00  0.00           H  
HETATM   96  H19 UNL     1       2.258   4.981  -6.762  1.00  0.00           H  
HETATM   97  H20 UNL     1       1.907   4.220  -9.069  1.00  0.00           H  
HETATM   98  H21 UNL     1       3.014   2.870  -8.870  1.00  0.00           H  
HETATM   99  H22 UNL     1       1.534   1.699  -7.235  1.00  0.00           H  
HETATM  100  H23 UNL     1       0.805   1.987  -8.823  1.00  0.00           H  
HETATM  101  H24 UNL     1       0.131   3.375  -6.208  1.00  0.00           H  
HETATM  102  H25 UNL     1      -0.581   3.853  -7.814  1.00  0.00           H  
HETATM  103  H26 UNL     1      -0.978   1.396  -8.191  1.00  0.00           H  
HETATM  104  H27 UNL     1      -0.340   1.075  -6.564  1.00  0.00           H  
HETATM  105  H28 UNL     1      -2.901   2.698  -7.239  1.00  0.00           H  
HETATM  106  H29 UNL     1      -2.868   1.035  -6.591  1.00  0.00           H  
HETATM  107  H30 UNL     1      -1.838   3.550  -5.232  1.00  0.00           H  
HETATM  108  H31 UNL     1      -1.625   1.905  -4.515  1.00  0.00           H  
HETATM  109  H32 UNL     1      -4.235   1.729  -4.776  1.00  0.00           H  
HETATM  110  H33 UNL     1      -4.171   3.450  -5.281  1.00  0.00           H  
HETATM  111  H34 UNL     1      -3.185   4.102  -3.113  1.00  0.00           H  
HETATM  112  H35 UNL     1      -4.773   3.182  -2.909  1.00  0.00           H  
HETATM  113  H36 UNL     1      -3.057   2.532  -1.257  1.00  0.00           H  
HETATM  114  H37 UNL     1      -1.981   2.014  -2.563  1.00  0.00           H  
HETATM  115  H38 UNL     1      -3.878   0.374  -3.285  1.00  0.00           H  
HETATM  116  H39 UNL     1      -4.781   0.971  -1.826  1.00  0.00           H  
HETATM  117  H40 UNL     1      -3.588  -1.060  -1.173  1.00  0.00           H  
HETATM  118  H41 UNL     1      -2.854   0.346  -0.387  1.00  0.00           H  
HETATM  119  H42 UNL     1      -1.843  -1.126  -2.834  1.00  0.00           H  
HETATM  120  H43 UNL     1      -1.045   0.358  -2.252  1.00  0.00           H  
HETATM  121  H44 UNL     1      -1.462  -2.303  -0.759  1.00  0.00           H  
HETATM  122  H45 UNL     1      -0.714  -0.840  -0.008  1.00  0.00           H  
HETATM  123  H46 UNL     1       0.226  -2.369  -2.457  1.00  0.00           H  
HETATM  124  H47 UNL     1       0.966  -0.853  -1.851  1.00  0.00           H  
HETATM  125  H48 UNL     1       2.519  -3.787   1.188  1.00  0.00           H  
HETATM  126  H49 UNL     1       4.905  -4.001  -0.750  1.00  0.00           H  
HETATM  127  H50 UNL     1       5.087  -4.122   1.001  1.00  0.00           H  
HETATM  128  H51 UNL     1       5.622   0.122  -0.631  1.00  0.00           H  
HETATM  129  H52 UNL     1       7.313  -0.010  -0.117  1.00  0.00           H  
HETATM  130  H53 UNL     1       5.984   1.623   1.221  1.00  0.00           H  
HETATM  131  H54 UNL     1       4.744   0.429   1.539  1.00  0.00           H  
HETATM  132  H55 UNL     1       7.619   0.443   2.615  1.00  0.00           H  
HETATM  133  H56 UNL     1       6.209   1.143   3.393  1.00  0.00           H  
HETATM  134  H57 UNL     1       6.962  -1.020   4.399  1.00  0.00           H  
HETATM  135  H58 UNL     1       6.838  -1.829   2.846  1.00  0.00           H  
HETATM  136  H59 UNL     1       4.411  -1.656   2.830  1.00  0.00           H  
HETATM  137  H60 UNL     1       5.060  -2.431   4.297  1.00  0.00           H  
HETATM  138  H61 UNL     1       4.207   0.550   4.191  1.00  0.00           H  
HETATM  139  H62 UNL     1       4.748  -0.401   5.580  1.00  0.00           H  
HETATM  140  H63 UNL     1       2.349  -1.324   3.955  1.00  0.00           H  
HETATM  141  H64 UNL     1       2.903  -1.946   5.509  1.00  0.00           H  
HETATM  142  H65 UNL     1       0.995  -0.486   5.923  1.00  0.00           H  
HETATM  143  H66 UNL     1       2.504   0.174   6.644  1.00  0.00           H  
HETATM  144  H67 UNL     1       1.107   1.864   5.593  1.00  0.00           H  
HETATM  145  H68 UNL     1       2.694   1.814   4.771  1.00  0.00           H  
HETATM  146  H69 UNL     1       1.713   0.341   3.014  1.00  0.00           H  
HETATM  147  H70 UNL     1       0.116   0.477   3.752  1.00  0.00           H  
HETATM  148  H71 UNL     1       1.731   2.781   2.503  1.00  0.00           H  
HETATM  149  H72 UNL     1       0.326   1.900   1.876  1.00  0.00           H  
HETATM  150  H73 UNL     1       0.471   3.685   4.410  1.00  0.00           H  
HETATM  151  H74 UNL     1      -1.013   2.863   3.878  1.00  0.00           H  
HETATM  152  H75 UNL     1       0.784   4.787   2.274  1.00  0.00           H  
HETATM  153  H76 UNL     1      -0.614   3.961   1.583  1.00  0.00           H  
HETATM  154  H77 UNL     1      -1.111   6.261   2.101  1.00  0.00           H  
HETATM  155  H78 UNL     1      -0.486   6.116   3.751  1.00  0.00           H  
HETATM  156  H79 UNL     1      -2.977   4.784   2.503  1.00  0.00           H  
HETATM  157  H80 UNL     1      -2.529   4.500   4.194  1.00  0.00           H  
HETATM  158  H81 UNL     1      -3.319   7.109   2.878  1.00  0.00           H  
HETATM  159  H82 UNL     1      -4.301   6.068   3.974  1.00  0.00           H  
HETATM  160  H83 UNL     1      -3.443   8.061   5.105  1.00  0.00           H  
HETATM  161  H84 UNL     1      -1.754   7.690   4.757  1.00  0.00           H  
HETATM  162  H85 UNL     1      -1.830   5.658   6.099  1.00  0.00           H  
HETATM  163  H86 UNL     1      -0.960   7.559   7.123  1.00  0.00           H  
HETATM  164  H87 UNL     1      -2.354   7.168   8.281  1.00  0.00           H  
HETATM  165  H88 UNL     1      -2.490   8.438   7.020  1.00  0.00           H  
HETATM  166  H89 UNL     1      -3.983   4.809   6.393  1.00  0.00           H  
HETATM  167  H90 UNL     1      -3.920   5.982   7.826  1.00  0.00           H  
HETATM  168  H91 UNL     1      -4.746   6.495   6.333  1.00  0.00           H  
HETATM  169  H92 UNL     1       3.263  -5.547  -1.129  1.00  0.00           H  
HETATM  170  H93 UNL     1       3.316  -6.047   0.639  1.00  0.00           H  
HETATM  171  H94 UNL     1       2.138  -8.421  -1.974  1.00  0.00           H  
HETATM  172  H95 UNL     1       1.084  -9.740   3.441  1.00  0.00           H  
HETATM  173  H96 UNL     1      -0.793  -6.384   3.733  1.00  0.00           H  
HETATM  174  H97 UNL     1      -1.709  -7.849   3.371  1.00  0.00           H  
HETATM  175  H98 UNL     1      -2.381  -5.090   2.181  1.00  0.00           H  
HETATM  176  H99 UNL     1      -4.475  -5.236   1.207  1.00  0.00           H  
HETATM  177  HA0 UNL     1      -5.118  -8.764   1.990  1.00  0.00           H  
HETATM  178  HA1 UNL     1      -6.956 -10.074   0.907  1.00  0.00           H  
HETATM  179  HA2 UNL     1      -9.505  -9.692  -0.245  1.00  0.00           H  
HETATM  180  HA3 UNL     1      -8.837  -9.203  -1.819  1.00  0.00           H  
HETATM  181  HA4 UNL     1      -5.423  -4.932   3.246  1.00  0.00           H  
HETATM  182  HA5 UNL     1      -5.784  -6.749   4.680  1.00  0.00           H  
HETATM  183  HA6 UNL     1      -3.326  -4.871   4.226  1.00  0.00           H  
HETATM  184  HA7 UNL     1      -3.648  -6.506   5.578  1.00  0.00           H  
CONECT    1    2   78   79   80
CONECT    2    3    4   81
CONECT    3   82   83   84
CONECT    4    5   85   86
CONECT    5    6   87   88
CONECT    6    7   89   90
CONECT    7    8   91   92
CONECT    8    9   93   94
CONECT    9   10   95   96
CONECT   10   11   97   98
CONECT   11   12   99  100
CONECT   12   13  101  102
CONECT   13   14  103  104
CONECT   14   15  105  106
CONECT   15   16  107  108
CONECT   16   17  109  110
CONECT   17   18  111  112
CONECT   18   19  113  114
CONECT   19   20  115  116
CONECT   20   21  117  118
CONECT   21   22  119  120
CONECT   22   23  121  122
CONECT   23   24  123  124
CONECT   24   25   25   26
CONECT   26   27
CONECT   27   28   52  125
CONECT   28   29  126  127
CONECT   29   30
CONECT   30   31   31   32
CONECT   32   33  128  129
CONECT   33   34  130  131
CONECT   34   35  132  133
CONECT   35   36  134  135
CONECT   36   37  136  137
CONECT   37   38  138  139
CONECT   38   39  140  141
CONECT   39   40  142  143
CONECT   40   41  144  145
CONECT   41   42  146  147
CONECT   42   43  148  149
CONECT   43   44  150  151
CONECT   44   45  152  153
CONECT   45   46  154  155
CONECT   46   47  156  157
CONECT   47   48  158  159
CONECT   48   49  160  161
CONECT   49   50   51  162
CONECT   50  163  164  165
CONECT   51  166  167  168
CONECT   52   53  169  170
CONECT   53   54
CONECT   54   55   55   56   57
CONECT   56  171
CONECT   57   58
CONECT   58   59   59   60   61
CONECT   60  172
CONECT   61   62
CONECT   62   63  173  174
CONECT   63   64   76  175
CONECT   64   65
CONECT   65   66   74  176
CONECT   66   67   72
CONECT   67   68   68  177
CONECT   68   69  178
CONECT   69   70   71   71
CONECT   70  179  180
CONECT   71   72
CONECT   72   73   73
CONECT   74   75   76  181
CONECT   75  182
CONECT   76   77  183
CONECT   77  184
END
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SMILES for HMDB0116329 (CDP-DG(i-21:0/i-24:0))

[H][C@@](COC(=O)CCCCCCCCCCCCCCCCCC(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)CCCCCCCCCCCCCCCCCCCCC(C)C
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INCHI for HMDB0116329 (CDP-DG(i-21:0/i-24:0))

InChI=1S/C57H107N3O15P2/c1-47(2)38-34-30-26-22-18-14-10-7-5-6-8-12-17-21-25-29-33-37-41-53(62)73-49(44-70-52(61)40-36-32-28-24-20-16-13-9-11-15-19-23-27-31-35-39-48(3)4)45-71-76(66,67)75-77(68,69)72-46-50-54(63)55(64)56(74-50)60-43-42-51(58)59-57(60)65/h42-43,47-50,54-56,63-64H,5-41,44-46H2,1-4H3,(H,66,67)(H,68,69)(H2,58,59,65)/t49-,50-,54+,55?,56-/m1/s1
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View in JSmolView Stereo Labels
Synonyms
ValueSource
1-Isoheneicosanoyl-2-isotetracosanoyl-sn-glycero-3-CDPHMDB
1-Isoheneicosanoyl-2-isotetracosanoyl-sn-glycero-3-cytidine-5'-diphosphateHMDB
CDP-DG(45:0)HMDB
CDP-Diacylglycerol(I-21:0/I-24:0)HMDB
CDP-Diacylglycerol(45:0)HMDB
{[(2R,3R,5R)-3,4-dihydroxy-5-(2-hydroxy-4-imino-1,4-dihydropyrimidin-1-yl)oxolan-2-yl]methoxy}({hydroxy[(2R)-3-[(19-methylicosanoyl)oxy]-2-[(22-methyltricosanoyl)oxy]propoxy]phosphoryl}oxy)phosphinateHMDB
CDP-DG(i-21:0/i-24:0)SMPDB
Chemical FormulaC57H107N3O15P2
Average Molecular Weight1136.437
Monoisotopic Molecular Weight1135.717743753
IUPAC Name{[(2R,3R,5R)-5-(4-amino-2-oxo-1,2-dihydropyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}({hydroxy[(2R)-3-[(19-methylicosanoyl)oxy]-2-[(22-methyltricosanoyl)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-[(19-methylicosanoyl)oxy]-2-[(22-methyltricosanoyl)oxy]propoxy)phosphoryl]oxy)phosphinic acid
CAS Registry NumberNot Available
SMILES
[H][C@@](COC(=O)CCCCCCCCCCCCCCCCCC(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)CCCCCCCCCCCCCCCCCCCCC(C)C
InChI Identifier
InChI=1S/C57H107N3O15P2/c1-47(2)38-34-30-26-22-18-14-10-7-5-6-8-12-17-21-25-29-33-37-41-53(62)73-49(44-70-52(61)40-36-32-28-24-20-16-13-9-11-15-19-23-27-31-35-39-48(3)4)45-71-76(66,67)75-77(68,69)72-46-50-54(63)55(64)56(74-50)60-43-42-51(58)59-57(60)65/h42-43,47-50,54-56,63-64H,5-41,44-46H2,1-4H3,(H,66,67)(H,68,69)(H2,58,59,65)/t49-,50-,54+,55?,56-/m1/s1
InChI KeyDNGJSKHPNDEPRX-MDZYJKDWSA-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
logP7.89ALOGPS
logP15.02ChemAxon
logS-6.4ALOGPS
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 Count53ChemAxon
Refractivity299.92 m³·mol⁻¹ChemAxon
Polarizability132.07 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]+301.11730932474
DeepCCS[M-H]-299.46430932474
DeepCCS[M-2H]-333.49830932474
DeepCCS[M+Na]+307.27430932474
AllCCS[M+H]+339.632859911
AllCCS[M+H-H2O]+339.832859911
AllCCS[M+NH4]+339.332859911
AllCCS[M+Na]+339.232859911
AllCCS[M-H]-303.732859911
AllCCS[M+Na-2H]-309.032859911
AllCCS[M+HCOO]-314.832859911

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. Predicted by Afia on May 17, 2022.9.88 minutes32390414
Predicted by Siyang on May 30, 202232.2318 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20223.08 minutes32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid6011.2 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid199.9 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid405.7 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid175.5 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid1232.7 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid1878.9 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 Acid1743.2 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)270.8 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid3431.3 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid1396.9 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid3168.1 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid1369.0 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid808.3 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate309.9 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA422.3 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water10.1 seconds40023050

Predicted Kovats Retention Indices

Not Available
Spectra
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 ID74878042
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound131822985
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