NP-MRD: Showing NP-Card for CL(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/20:2(11Z,14Z)/18:2(9Z,12Z)/18:2(9Z,12Z)) (NP0338870)

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Record Information

Version

2.0

Created at

2024-09-11 18:24:20 UTC

Updated at

2024-09-11 18:24:20 UTC

NP-MRD ID

NP0338870

Secondary Accession Numbers

None

Natural Product Identification

Common Name

CL(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/20:2(11Z,14Z)/18:2(9Z,12Z)/18:2(9Z,12Z))

Description

CL(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/20:2(11Z,14Z)/18:2(9Z,12Z)/18:2(9Z,12Z)) belongs to the class of organic compounds known as cardiolipins. These are glycerophospholipids in which the O1 and O3 oxygen atoms of the central glycerol moiety are each linked to one 1,2-diacylglycerol chain. Their general formula is OC(COP(O)(=O)OC[C@@H](CO[R1])O[R2])COP(O)(=O)OC[C@@H](CO[R3])O[R4], where R1-R4 are four fatty acyl chains. CL(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/20:2(11Z,14Z)/18:2(9Z,12Z)/18:2(9Z,12Z)) is an extremely weak basic (essentially neutral) compound (based on its pKa). CL(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/20:2(11Z,14Z)/18:2(9Z,12Z)/18:2(9Z,12Z)) and cytidine monophosphate can be biosynthesized from PG(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/20:2(11Z,14Z)) and CDP-DG(18:2(9Z,12Z)/18:2(9Z,12Z)); which is mediated by the enzyme cardiolipin synthase. In humans, CL(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/20:2(11Z,14Z)/18:2(9Z,12Z)/18:2(9Z,12Z)) is involved in cardiolipin biosynthesis. CL(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/20:2(11Z,14Z)/18:2(9Z,12Z)/18:2(9Z,12Z)) is a cardiolipin (CL). They are highly abundant in metabolically active cells (heart, muscle) and play an important role in the blood clotting process. While most lipids are made in the endoplasmic reticulum, cardiolipin is synthesized on the matrix side of the inner mitochondrial membrane. Cardiolipins are a "double" phospholipid because they have four fatty acid tails, instead of the usual two. Cardiolipins (bisphosphatidyl glycerol) are an important component of the inner mitochondrial membrane, where they constitute about 20% of the total lipid.

Structure

MOL SDF PDB SMILES InChI


  Mrv0541 02251204282D          

108107  0  0  1  0            999 V2000
    5.6386   16.1898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1489   15.5416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9654   15.6594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4758   15.0112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2923   15.1291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8026   14.4809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6192   14.5987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1295   13.9505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9461   14.0684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2523   14.8344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0688   14.9523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3750   15.7184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1915   15.8362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4977   16.6023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3143   16.7201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6205   17.4862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4370   17.6041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7432   18.3701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5598   18.4880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8660   19.2541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3556   19.9023    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.6825   19.3719    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.9887   20.1380    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   17.4784   20.7862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6618   20.6684    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.1515   21.3166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4577   22.0826    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.3350   21.1987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8246   21.8469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0081   21.7291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4977   22.3773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6812   22.2594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3750   21.4934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5585   21.3755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2523   20.6094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4357   20.4916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9254   21.1398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1088   21.0219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5985   21.6701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9047   22.4362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3944   23.0844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7006   23.8505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5171   23.9684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8233   24.7344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6399   24.8523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1502   24.2041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9667   24.3219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4771   23.6737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8052   20.2559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3156   19.6076    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.1321   19.7255    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   20.2500   18.9090    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.0143   20.5420    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.9487   19.8434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.4590   19.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.2755   19.3130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.5817   20.0791    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.7859   18.6648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.6024   18.7826    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.1127   18.1344    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   23.4645   17.6241    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.7610   18.6448    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.6231   17.4862    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.4396   17.6041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.9499   16.9559    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   26.7665   17.0737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.2768   16.4255    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   28.0934   16.5434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.3996   17.3094    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   28.6037   15.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.4202   16.0130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.7264   16.7791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.5430   16.8969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.0533   16.2487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.8699   16.3666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.3802   15.7184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.1967   15.8362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.7071   15.1880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.5236   15.3059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.8298   16.0719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.6463   16.1898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.9525   16.9559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.7691   17.0737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.0753   17.8398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.8918   17.9576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.1980   18.7237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.6437   16.1898    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.8272   16.0719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.3169   16.7201    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.5210   15.3059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.7045   15.1880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.3983   14.4219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.5817   14.3041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.2755   13.5380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4590   13.4201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.1528   12.6541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3362   12.5362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0300   11.7701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2135   11.6523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9073   10.8862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4176   10.2380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1114    9.4719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6218    8.8237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3156    8.0576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8259    7.4094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5197    6.6434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1722   20.0201    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   26.4602   16.3077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  6  5  1  4  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  9  8  1  4  0  0  0
  9 10  2  0  0  0  0
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 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
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 19 20  1  0  0  0  0
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 20 22  1  0  0  0  0
 23 22  1  6  0  0  0
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104105  1  0  0  0  0
105106  1  0  0  0  0
 23107  1  1  0  0  0
 65108  1  6  0  0  0
M  END


  Mrv0541 02251204282D          

108107  0  0  1  0            999 V2000
    5.6386   16.1898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1489   15.5416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9654   15.6594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4758   15.0112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2923   15.1291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8026   14.4809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6192   14.5987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1295   13.9505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9461   14.0684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2523   14.8344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0688   14.9523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3750   15.7184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1915   15.8362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4977   16.6023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3143   16.7201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6205   17.4862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4370   17.6041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7432   18.3701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5598   18.4880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8660   19.2541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3556   19.9023    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.6825   19.3719    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.9887   20.1380    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   17.4784   20.7862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6618   20.6684    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.1515   21.3166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4577   22.0826    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.3350   21.1987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8246   21.8469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0081   21.7291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4977   22.3773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6812   22.2594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3750   21.4934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5585   21.3755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2523   20.6094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4357   20.4916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9254   21.1398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1088   21.0219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5985   21.6701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9047   22.4362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3944   23.0844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7006   23.8505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5171   23.9684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8233   24.7344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6399   24.8523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1502   24.2041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9667   24.3219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4771   23.6737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8052   20.2559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3156   19.6076    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.1321   19.7255    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   20.2500   18.9090    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.0143   20.5420    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.9487   19.8434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.4590   19.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.2755   19.3130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.5817   20.0791    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.7859   18.6648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.6024   18.7826    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.1127   18.1344    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   23.4645   17.6241    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.7610   18.6448    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.6231   17.4862    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.4396   17.6041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.9499   16.9559    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   26.7665   17.0737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.2768   16.4255    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   28.0934   16.5434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.3996   17.3094    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   28.6037   15.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.4202   16.0130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.7264   16.7791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.5430   16.8969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.0533   16.2487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.8699   16.3666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.3802   15.7184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.1967   15.8362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.7071   15.1880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.5236   15.3059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.8298   16.0719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.6463   16.1898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.9525   16.9559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.7691   17.0737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.0753   17.8398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.8918   17.9576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.1980   18.7237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.6437   16.1898    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.8272   16.0719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.3169   16.7201    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.5210   15.3059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.7045   15.1880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.3983   14.4219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.5817   14.3041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.2755   13.5380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4590   13.4201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.1528   12.6541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3362   12.5362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0300   11.7701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2135   11.6523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9073   10.8862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4176   10.2380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1114    9.4719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6218    8.8237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3156    8.0576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8259    7.4094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5197    6.6434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1722   20.0201    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   26.4602   16.3077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  6  5  1  4  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  9  8  1  4  0  0  0
  9 10  2  0  0  0  0
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 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
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 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 23 22  1  6  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
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 26 28  1  0  0  0  0
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 30 29  1  4  0  0  0
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 33 34  2  0  0  0  0
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 42 41  1  4  0  0  0
 42 43  2  0  0  0  0
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 45 46  2  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 23 49  1  0  0  0  0
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 50 51  1  0  0  0  0
 51 52  1  0  0  0  0
 51 53  2  0  0  0  0
 51 54  1  0  0  0  0
 54 55  1  0  0  0  0
 55 56  1  0  0  0  0
 56 57  1  0  0  0  0
 56 58  1  0  0  0  0
 58 59  1  0  0  0  0
 59 60  1  0  0  0  0
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 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
 67 68  1  0  0  0  0
 68 69  2  0  0  0  0
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 70 71  1  0  0  0  0
 71 72  1  0  0  0  0
 72 73  1  0  0  0  0
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 74 75  1  0  0  0  0
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 77 76  1  4  0  0  0
 77 78  2  0  0  0  0
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 80 81  2  0  0  0  0
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 91 92  1  0  0  0  0
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 97 98  2  0  0  0  0
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100 99  1  4  0  0  0
100101  2  0  0  0  0
101102  1  0  0  0  0
102103  1  0  0  0  0
103104  1  0  0  0  0
104105  1  0  0  0  0
105106  1  0  0  0  0
 23107  1  1  0  0  0
 65108  1  6  0  0  0
M  END
> <DATABASE_ID>
NP0338870

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H][C@@](COC(=O)CCCCCCCC=CCC=CCCCCC)(COP(O)(=O)OCC(O)COP(O)(=O)OC[C@@]([H])(COC(=O)CCC=CCC=CCC=CCC=CCC=CCC=CCC)OC(=O)CCCCCCCCCC=CCC=CCCCCC)OC(=O)CCCCCCCC=CCC=CCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C87H146O17P2/c1-5-9-13-17-21-25-29-33-37-39-40-42-45-48-52-56-60-64-68-72-85(90)98-78-83(104-87(92)74-70-66-62-58-54-50-46-41-38-34-30-26-22-18-14-10-6-2)80-102-106(95,96)100-76-81(88)75-99-105(93,94)101-79-82(103-86(91)73-69-65-61-57-53-49-44-36-32-28-24-20-16-12-8-4)77-97-84(89)71-67-63-59-55-51-47-43-35-31-27-23-19-15-11-7-3/h9,13,21-28,33-38,40,42-44,48,52,60,64,81-83,88H,5-8,10-12,14-20,29-32,39,41,45-47,49-51,53-59,61-63,65-80H2,1-4H3,(H,93,94)(H,95,96)/t81?,82-,83-/m1/s1

> <INCHI_KEY>
LTELMYPLANFZNZ-XRQKZRKGSA-N

> <FORMULA>
C87H146O17P2

> <MOLECULAR_WEIGHT>
1526.0275

> <EXACT_MASS>
1525.00352627

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_AVERAGE_POLARIZABILITY>
179.21704076632147

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[3-({[(2R)-2,3-bis(octadeca-9,12-dienoyloxy)propoxy](hydroxy)phosphoryl}oxy)-2-hydroxypropoxy][(2R)-3-(docosa-4,7,10,13,16,19-hexaenoyloxy)-2-(icosa-11,14-dienoyloxy)propoxy]phosphinic acid

> <ALOGPS_LOGP>
9.17

> <JCHEM_LOGP>
25.594018491333337

> <ALOGPS_LOGS>
-7.27

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
2.1918043582151947

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.5897376143163378

> <JCHEM_PKA_STRONGEST_BASIC>
-3.4105029523385797

> <JCHEM_POLAR_SURFACE_AREA>
236.94999999999993

> <JCHEM_REFRACTIVITY>
447.91489999999965

> <JCHEM_ROTATABLE_BOND_COUNT>
80

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.16e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-{[(2R)-2,3-bis(octadeca-9,12-dienoyloxy)propoxy(hydroxy)phosphoryl]oxy}-2-hydroxypropoxy(2R)-3-(docosa-4,7,10,13,16,19-hexaenoyloxy)-2-(icosa-11,14-dienoyloxy)propoxyphosphinic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 25-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   25-FEB-12         0                                  
HETATM    1  C   UNK     0      10.525  30.221   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      11.478  29.011   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      13.002  29.231   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      13.955  28.021   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      15.479  28.241   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      16.432  27.031   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      17.956  27.251   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      18.908  26.041   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      20.433  26.261   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      21.004  27.691   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      22.528  27.911   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      23.100  29.341   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      24.624  29.561   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      25.196  30.991   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      26.720  31.211   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      27.292  32.641   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      28.816  32.861   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      29.387  34.291   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      30.912  34.511   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      31.483  35.941   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      30.530  37.151   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0      33.007  36.161   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      33.579  37.591   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      32.626  38.801   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      31.102  38.581   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0      30.149  39.791   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      30.721  41.221   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0      28.625  39.571   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      27.673  40.781   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      26.148  40.561   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      25.196  41.771   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      23.672  41.551   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      23.100  40.121   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      21.576  39.901   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      21.004  38.471   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      19.480  38.251   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      18.527  39.461   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      17.003  39.241   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      16.051  40.451   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      16.622  41.881   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      15.670  43.091   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      16.241  44.521   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      17.765  44.741   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      18.337  46.171   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      19.861  46.391   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      20.814  45.181   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      22.338  45.401   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      23.291  44.191   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      35.103  37.811   0.000  0.00  0.00           C+0
HETATM   50  O   UNK     0      36.056  36.601   0.000  0.00  0.00           O+0
HETATM   51  P   UNK     0      37.580  36.821   0.000  0.00  0.00           P+0
HETATM   52  O   UNK     0      37.800  35.297   0.000  0.00  0.00           O+0
HETATM   53  O   UNK     0      37.360  38.345   0.000  0.00  0.00           O+0
HETATM   54  O   UNK     0      39.104  37.041   0.000  0.00  0.00           O+0
HETATM   55  C   UNK     0      40.057  35.831   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0      41.581  36.051   0.000  0.00  0.00           C+0
HETATM   57  O   UNK     0      42.153  37.481   0.000  0.00  0.00           O+0
HETATM   58  C   UNK     0      42.534  34.841   0.000  0.00  0.00           C+0
HETATM   59  O   UNK     0      44.058  35.061   0.000  0.00  0.00           O+0
HETATM   60  P   UNK     0      45.010  33.851   0.000  0.00  0.00           P+0
HETATM   61  O   UNK     0      43.800  32.898   0.000  0.00  0.00           O+0
HETATM   62  O   UNK     0      46.221  34.804   0.000  0.00  0.00           O+0
HETATM   63  O   UNK     0      45.963  32.641   0.000  0.00  0.00           O+0
HETATM   64  C   UNK     0      47.487  32.861   0.000  0.00  0.00           C+0
HETATM   65  C   UNK     0      48.440  31.651   0.000  0.00  0.00           C+0
HETATM   66  C   UNK     0      49.964  31.871   0.000  0.00  0.00           C+0
HETATM   67  O   UNK     0      50.917  30.661   0.000  0.00  0.00           O+0
HETATM   68  C   UNK     0      52.441  30.881   0.000  0.00  0.00           C+0
HETATM   69  O   UNK     0      53.013  32.311   0.000  0.00  0.00           O+0
HETATM   70  C   UNK     0      53.394  29.671   0.000  0.00  0.00           C+0
HETATM   71  C   UNK     0      54.918  29.891   0.000  0.00  0.00           C+0
HETATM   72  C   UNK     0      55.489  31.321   0.000  0.00  0.00           C+0
HETATM   73  C   UNK     0      57.014  31.541   0.000  0.00  0.00           C+0
HETATM   74  C   UNK     0      57.966  30.331   0.000  0.00  0.00           C+0
HETATM   75  C   UNK     0      59.490  30.551   0.000  0.00  0.00           C+0
HETATM   76  C   UNK     0      60.443  29.341   0.000  0.00  0.00           C+0
HETATM   77  C   UNK     0      61.967  29.561   0.000  0.00  0.00           C+0
HETATM   78  C   UNK     0      62.920  28.351   0.000  0.00  0.00           C+0
HETATM   79  C   UNK     0      64.444  28.571   0.000  0.00  0.00           C+0
HETATM   80  C   UNK     0      65.016  30.001   0.000  0.00  0.00           C+0
HETATM   81  C   UNK     0      66.540  30.221   0.000  0.00  0.00           C+0
HETATM   82  C   UNK     0      67.111  31.651   0.000  0.00  0.00           C+0
HETATM   83  C   UNK     0      68.636  31.871   0.000  0.00  0.00           C+0
HETATM   84  C   UNK     0      69.207  33.301   0.000  0.00  0.00           C+0
HETATM   85  C   UNK     0      70.731  33.521   0.000  0.00  0.00           C+0
HETATM   86  C   UNK     0      71.303  34.951   0.000  0.00  0.00           C+0
HETATM   87  O   UNK     0      47.868  30.221   0.000  0.00  0.00           O+0
HETATM   88  C   UNK     0      46.344  30.001   0.000  0.00  0.00           C+0
HETATM   89  O   UNK     0      45.392  31.211   0.000  0.00  0.00           O+0
HETATM   90  C   UNK     0      45.773  28.571   0.000  0.00  0.00           C+0
HETATM   91  C   UNK     0      44.248  28.351   0.000  0.00  0.00           C+0
HETATM   92  C   UNK     0      43.677  26.921   0.000  0.00  0.00           C+0
HETATM   93  C   UNK     0      42.153  26.701   0.000  0.00  0.00           C+0
HETATM   94  C   UNK     0      41.581  25.271   0.000  0.00  0.00           C+0
HETATM   95  C   UNK     0      40.057  25.051   0.000  0.00  0.00           C+0
HETATM   96  C   UNK     0      39.485  23.621   0.000  0.00  0.00           C+0
HETATM   97  C   UNK     0      37.961  23.401   0.000  0.00  0.00           C+0
HETATM   98  C   UNK     0      37.389  21.971   0.000  0.00  0.00           C+0
HETATM   99  C   UNK     0      35.865  21.751   0.000  0.00  0.00           C+0
HETATM  100  C   UNK     0      35.294  20.321   0.000  0.00  0.00           C+0
HETATM  101  C   UNK     0      36.246  19.111   0.000  0.00  0.00           C+0
HETATM  102  C   UNK     0      35.675  17.681   0.000  0.00  0.00           C+0
HETATM  103  C   UNK     0      36.627  16.471   0.000  0.00  0.00           C+0
HETATM  104  C   UNK     0      36.056  15.041   0.000  0.00  0.00           C+0
HETATM  105  C   UNK     0      37.008  13.831   0.000  0.00  0.00           C+0
HETATM  106  C   UNK     0      36.437  12.401   0.000  0.00  0.00           C+0
HETATM  107  H   UNK     0      32.055  37.371   0.000  0.00  0.00           H+0
HETATM  108  H   UNK     0      49.392  30.441   0.000  0.00  0.00           H+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   23                                                       
CONECT   23   22   24   49  107                                             
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   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                                                            
CONECT   49   23   50                                                       
CONECT   50   49   51                                                       
CONECT   51   50   52   53   54                                             
CONECT   52   51                                                            
CONECT   53   51                                                            
CONECT   54   51   55                                                       
CONECT   55   54   56                                                       
CONECT   56   55   57   58                                                  
CONECT   57   56                                                            
CONECT   58   56   59                                                       
CONECT   59   58   60                                                       
CONECT   60   59   61   62   63                                             
CONECT   61   60                                                            
CONECT   62   60                                                            
CONECT   63   60   64                                                       
CONECT   64   63   65                                                       
CONECT   65   64   66   87  108                                             
CONECT   66   65   67                                                       
CONECT   67   66   68                                                       
CONECT   68   67   69   70                                                  
CONECT   69   68                                                            
CONECT   70   68   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                                                       
CONECT   77   76   78                                                       
CONECT   78   77   79                                                       
CONECT   79   78   80                                                       
CONECT   80   79   81                                                       
CONECT   81   80   82                                                       
CONECT   82   81   83                                                       
CONECT   83   82   84                                                       
CONECT   84   83   85                                                       
CONECT   85   84   86                                                       
CONECT   86   85                                                            
CONECT   87   65   88                                                       
CONECT   88   87   89   90                                                  
CONECT   89   88                                                            
CONECT   90   88   91                                                       
CONECT   91   90   92                                                       
CONECT   92   91   93                                                       
CONECT   93   92   94                                                       
CONECT   94   93   95                                                       
CONECT   95   94   96                                                       
CONECT   96   95   97                                                       
CONECT   97   96   98                                                       
CONECT   98   97   99                                                       
CONECT   99   98  100                                                       
CONECT  100   99  101                                                       
CONECT  101  100  102                                                       
CONECT  102  101  103                                                       
CONECT  103  102  104                                                       
CONECT  104  103  105                                                       
CONECT  105  104  106                                                       
CONECT  106  105                                                            
CONECT  107   23                                                            
CONECT  108   65                                                            
MASTER        0    0    0    0    0    0    0    0  108    0  214    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₈₇H₁₄₆O₁₇P₂

Average Mass

1526.0275 Da

Monoisotopic Mass

1525.00353 Da

IUPAC Name

[3-({[(2R)-2,3-bis(octadeca-9,12-dienoyloxy)propoxy](hydroxy)phosphoryl}oxy)-2-hydroxypropoxy][(2R)-3-(docosa-4,7,10,13,16,19-hexaenoyloxy)-2-(icosa-11,14-dienoyloxy)propoxy]phosphinic acid

Traditional Name

3-{[(2R)-2,3-bis(octadeca-9,12-dienoyloxy)propoxy(hydroxy)phosphoryl]oxy}-2-hydroxypropoxy(2R)-3-(docosa-4,7,10,13,16,19-hexaenoyloxy)-2-(icosa-11,14-dienoyloxy)propoxyphosphinic acid

CAS Registry Number

Not Available

SMILES

[H][C@@](COC(=O)CCCCCCCC=CCC=CCCCCC)(COP(O)(=O)OCC(O)COP(O)(=O)OC[C@@]([H])(COC(=O)CCC=CCC=CCC=CCC=CCC=CCC=CCC)OC(=O)CCCCCCCCCC=CCC=CCCCCC)OC(=O)CCCCCCCC=CCC=CCCCCC

InChI Identifier

InChI=1S/C87H146O17P2/c1-5-9-13-17-21-25-29-33-37-39-40-42-45-48-52-56-60-64-68-72-85(90)98-78-83(104-87(92)74-70-66-62-58-54-50-46-41-38-34-30-26-22-18-14-10-6-2)80-102-106(95,96)100-76-81(88)75-99-105(93,94)101-79-82(103-86(91)73-69-65-61-57-53-49-44-36-32-28-24-20-16-12-8-4)77-97-84(89)71-67-63-59-55-51-47-43-35-31-27-23-19-15-11-7-3/h9,13,21-28,33-38,40,42-44,48,52,60,64,81-83,88H,5-8,10-12,14-20,29-32,39,41,45-47,49-51,53-59,61-63,65-80H2,1-4H3,(H,93,94)(H,95,96)/t81?,82-,83-/m1/s1

InChI Key

LTELMYPLANFZNZ-XRQKZRKGSA-N

Experimental Spectra

Not Available

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Not Available

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as cardiolipins. These are glycerophospholipids in which the O1 and O3 oxygen atoms of the central glycerol moiety are each linked to one 1,2-diacylglycerol chain. Their general formula is OC(COP(O)(=O)OC[C@@H](CO[R1])O[R2])COP(O)(=O)OC[C@@H](CO[R3])O[R4], where R1-R4 are four fatty acyl chains.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Glycerophospholipids

Sub Class

Glycerophosphoglycerophosphoglycerols

Direct Parent

Cardiolipins

Alternative Parents

Substituents

Cardiolipin
Tetracarboxylic acid or derivatives
Dialkyl phosphate
Fatty acid ester
Fatty acyl
Alkyl phosphate
Phosphoric acid ester
Organic phosphoric acid derivative
Secondary alcohol
Carboxylic acid ester
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Alcohol
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	9.17	ALOGPS
logP	25.59	ChemAxon
logS	-7.3	ALOGPS
pKa (Strongest Acidic)	1.59	ChemAxon
pKa (Strongest Basic)	-3.4	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	236.95 Å²	ChemAxon
Rotatable Bond Count	80	ChemAxon
Refractivity	447.91 m³·mol⁻¹	ChemAxon
Polarizability	179.22 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

FDB027453

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for CL(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/20:2(11Z,14Z)/18:2(9Z,12Z)/18:2(9Z,12Z)) (NP0338870)

MOL for NP0338870 (CL(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/20:2(11Z,14Z)/18:2(9Z,12Z)/18:2(9Z,12Z)))

3D MOL for NP0338870 (CL(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/20:2(11Z,14Z)/18:2(9Z,12Z)/18:2(9Z,12Z)))

3D SDF for NP0338870 (CL(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/20:2(11Z,14Z)/18:2(9Z,12Z)/18:2(9Z,12Z)))

3D-SDF for NP0338870 (CL(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/20:2(11Z,14Z)/18:2(9Z,12Z)/18:2(9Z,12Z)))

PDB for NP0338870 (CL(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/20:2(11Z,14Z)/18:2(9Z,12Z)/18:2(9Z,12Z)))

3D PDB for NP0338870 (CL(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/20:2(11Z,14Z)/18:2(9Z,12Z)/18:2(9Z,12Z)))

SMILES for NP0338870 (CL(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/20:2(11Z,14Z)/18:2(9Z,12Z)/18:2(9Z,12Z)))

INCHI for NP0338870 (CL(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/20:2(11Z,14Z)/18:2(9Z,12Z)/18:2(9Z,12Z)))

Structure for NP0338870 (CL(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/20:2(11Z,14Z)/18:2(9Z,12Z)/18:2(9Z,12Z)))

3D Structure for NP0338870 (CL(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/20:2(11Z,14Z)/18:2(9Z,12Z)/18:2(9Z,12Z)))