NP-MRD: Showing NP-Card for CL(20:4(8Z,11Z,14Z,17Z)/20:3(8Z,11Z,14Z)/18:2(9Z,12Z)/16:1(9Z)) (NP0338996)

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Record Information

Version

2.0

Created at

2024-09-11 19:09:39 UTC

Updated at

2024-09-11 19:09:39 UTC

NP-MRD ID

NP0338996

Secondary Accession Numbers

None

Natural Product Identification

Common Name

CL(20:4(8Z,11Z,14Z,17Z)/20:3(8Z,11Z,14Z)/18:2(9Z,12Z)/16:1(9Z))

Description

CL(20:4(8Z,11Z,14Z,17Z)/20:3(8Z,11Z,14Z)/18:2(9Z,12Z)/16:1(9Z)) 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(20:4(8Z,11Z,14Z,17Z)/20:3(8Z,11Z,14Z)/18:2(9Z,12Z)/16:1(9Z)) is an extremely weak basic (essentially neutral) compound (based on its pKa). CL(20:4(8Z,11Z,14Z,17Z)/20:3(8Z,11Z,14Z)/18:2(9Z,12Z)/16:1(9Z)) and cytidine monophosphate can be biosynthesized from PG(20:4(8Z,11Z,14Z,17Z)/20:3(8Z,11Z,14Z)) and CDP-DG(18:2(9Z,12Z)/16:1(9Z)) through the action of the enzyme cardiolipin synthase. In humans, CL(20:4(8Z,11Z,14Z,17Z)/20:3(8Z,11Z,14Z)/18:2(9Z,12Z)/16:1(9Z)) is involved in cardiolipin biosynthesis. While most lipids are made in the endoplasmic reticulum, cardiolipin is synthesized on the matrix side of the inner mitochondrial membrane. They are highly abundant in metabolically active cells (heart, muscle) and play an important role in the blood clotting process. Cardiolipins (bisphosphatidyl glycerol) are an important component of the inner mitochondrial membrane, where they constitute about 20% of the total lipid. Cardiolipins are a "double" phospholipid because they have four fatty acid tails, instead of the usual two. CL(20:4(8Z,11Z,14Z,17Z)/20:3(8Z,11Z,14Z)/18:2(9Z,12Z)/16:1(9Z)) is a cardiolipin (CL).

Structure

MOL SDF PDB SMILES InChI


  Mrv0541 02251207582D          

104103  0  0  1  0            999 V2000
   24.2783   18.1421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.9927   18.5546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.7072   18.1421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.4217   18.5546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.1362   18.1421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.8506   18.5546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.5651   18.1421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.5651   17.3171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.8506   16.9046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.8506   16.0796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.1362   15.6671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.1362   14.8421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.4217   14.4296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.4217   13.6046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.7072   13.1921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.7072   12.3671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.4217   11.9546    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.9927   11.9546    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.9927   11.1296    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   24.2783   10.7171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5638   11.1296    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.8493   10.7171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8493    9.8921    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.1349   11.1296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4204   10.7171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7059   11.1296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9914   10.7171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2770   11.1296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5625   10.7171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8480   11.1296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1336   10.7171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4191   11.1296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7046   10.7171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9901   11.1296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9901   11.9546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2757   12.3671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2757   13.1921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5612   13.6046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5612   14.4296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8467   14.8421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.7072   10.7171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.4217   11.1296    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.1362   10.7171    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   26.7237   10.0026    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.5487   11.4315    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.8506   10.3046    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   28.5651   10.7171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.2796   10.3046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.2796    9.4796    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   29.9940   10.7171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.7085   10.3046    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   31.4230   10.7171    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   31.8355   10.0026    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   31.0105   11.4315    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   32.1374   11.1296    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   32.8519   10.7171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.5664   11.1296    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   34.2809   10.7171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.9953   11.1296    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   35.7098   10.7171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.7098    9.8921    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   36.4243   11.1296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.1387   10.7171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.8532   11.1296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.5677   10.7171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.2822   11.1296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.9966   10.7171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.7111   11.1296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   41.4256   10.7171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   42.1400   11.1296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   42.1400   11.9546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   42.8545   12.3671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   42.8545   13.1921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   42.1400   13.6046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   42.1400   14.4296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   41.4256   14.8421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.7111   14.4296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.9966   14.8421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   39.2822   13.6046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.5664   11.9546    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   32.8519   12.3671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.1374   11.9546    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   32.8519   13.1921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.1374   13.6046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.1374   14.4296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.4230   14.8421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.4230   15.6671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.7085   16.0796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.7085   16.9046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.9940   17.3171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.9940   18.1421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.2796   18.5546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.2796   19.3796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.9940   19.7921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.9940   20.6171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.2796   21.0296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.2796   21.8546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.5651   22.2671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.5651   23.0921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.8506   23.5046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.8506   24.3296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2782   11.5421    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   34.2809   11.5421    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
  5  6  1  0  0  0  0
  7  6  1  4  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
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 19 20  1  0  0  0  0
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100101  1  0  0  0  0
101102  1  0  0  0  0
 19103  1  6  0  0  0
 57104  1  1  0  0  0
M  END


  Mrv0541 02251207582D          

104103  0  0  1  0            999 V2000
   24.2783   18.1421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.9927   18.5546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.7072   18.1421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.4217   18.5546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.1362   18.1421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.8506   18.5546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.5651   18.1421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.5651   17.3171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.8506   16.9046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.8506   16.0796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.1362   15.6671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.1362   14.8421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.4217   14.4296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.4217   13.6046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.7072   13.1921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.7072   12.3671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.4217   11.9546    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.9927   11.9546    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.9927   11.1296    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   24.2783   10.7171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5638   11.1296    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.8493   10.7171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8493    9.8921    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.1349   11.1296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4204   10.7171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7059   11.1296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9914   10.7171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2770   11.1296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5625   10.7171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8480   11.1296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1336   10.7171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4191   11.1296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7046   10.7171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9901   11.1296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9901   11.9546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2757   12.3671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2757   13.1921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5612   13.6046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5612   14.4296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8467   14.8421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.7072   10.7171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.4217   11.1296    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.1362   10.7171    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   26.7237   10.0026    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.5487   11.4315    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.8506   10.3046    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   28.5651   10.7171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.2796   10.3046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.2796    9.4796    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   29.9940   10.7171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.7085   10.3046    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   31.4230   10.7171    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   31.8355   10.0026    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   31.0105   11.4315    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   32.1374   11.1296    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   32.8519   10.7171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.5664   11.1296    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   34.2809   10.7171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.9953   11.1296    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   35.7098   10.7171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.7098    9.8921    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   36.4243   11.1296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.1387   10.7171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.8532   11.1296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.5677   10.7171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.2822   11.1296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.9966   10.7171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.7111   11.1296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   41.4256   10.7171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   42.1400   11.1296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   42.1400   11.9546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   42.8545   12.3671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   42.8545   13.1921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   42.1400   13.6046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   42.1400   14.4296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   41.4256   14.8421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.7111   14.4296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.9966   14.8421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.2822   14.4296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.2822   13.6046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.5664   11.9546    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   32.8519   12.3671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.1374   11.9546    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   32.8519   13.1921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.1374   13.6046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.1374   14.4296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.4230   14.8421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.4230   15.6671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.7085   16.0796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.7085   16.9046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.9940   17.3171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.9940   18.1421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.2796   18.5546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.2796   19.3796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.9940   19.7921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.9940   20.6171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.2796   21.0296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.2796   21.8546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.5651   22.2671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.5651   23.0921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.8506   23.5046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.8506   24.3296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2782   11.5421    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   34.2809   11.5421    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
  5  6  1  0  0  0  0
  7  6  1  4  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 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  2  0  0  0  0
 16 18  1  0  0  0  0
 19 18  1  1  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 31 30  1  4  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 34 33  1  4  0  0  0
 34 35  2  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 19 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 43 45  2  0  0  0  0
 43 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 48 50  1  0  0  0  0
 50 51  1  0  0  0  0
 51 52  1  0  0  0  0
 52 53  1  0  0  0  0
 52 54  2  0  0  0  0
 52 55  1  0  0  0  0
 55 56  1  0  0  0  0
 56 57  1  0  0  0  0
 57 58  1  0  0  0  0
 58 59  1  0  0  0  0
 59 60  1  0  0  0  0
 60 61  2  0  0  0  0
 60 62  1  0  0  0  0
 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
 68 67  1  4  0  0  0
 68 69  2  0  0  0  0
 69 70  1  0  0  0  0
 71 70  1  4  0  0  0
 71 72  2  0  0  0  0
 72 73  1  0  0  0  0
 74 73  1  4  0  0  0
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 57 81  1  6  0  0  0
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 82 84  1  0  0  0  0
 84 85  1  0  0  0  0
 85 86  1  0  0  0  0
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 87 88  1  0  0  0  0
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 90 89  1  4  0  0  0
 90 91  2  0  0  0  0
 91 92  1  0  0  0  0
 93 92  1  4  0  0  0
 93 94  2  0  0  0  0
 94 95  1  0  0  0  0
 96 95  1  4  0  0  0
 96 97  2  0  0  0  0
 97 98  1  0  0  0  0
 98 99  1  0  0  0  0
 99100  1  0  0  0  0
100101  1  0  0  0  0
101102  1  0  0  0  0
 19103  1  6  0  0  0
 57104  1  1  0  0  0
M  END
> <DATABASE_ID>
NP0338996

> <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)CCCCCCC=CCC=CCC=CCC=CCC)OC(=O)CCCCCCC=CCC=CCC=CCCCCC)OC(=O)CCCCCCCC=CCCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C83H142O17P2/c1-5-9-13-17-21-25-29-33-36-38-41-45-48-52-56-60-64-68-81(86)94-74-79(100-83(88)70-66-62-58-54-50-46-42-39-37-34-30-26-22-18-14-10-6-2)76-98-102(91,92)96-72-77(84)71-95-101(89,90)97-75-78(99-82(87)69-65-61-57-53-49-43-32-28-24-20-16-12-8-4)73-93-80(85)67-63-59-55-51-47-44-40-35-31-27-23-19-15-11-7-3/h9,13,21-23,25-28,32-37,40-42,45-46,77-79,84H,5-8,10-12,14-20,24,29-31,38-39,43-44,47-76H2,1-4H3,(H,89,90)(H,91,92)/t77?,78-,79-/m1/s1

> <INCHI_KEY>
QUYNDBUZHKTFHR-FIDHOYNDSA-N

> <FORMULA>
C83H142O17P2

> <MOLECULAR_WEIGHT>
1473.9529

> <EXACT_MASS>
1472.972226142

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_AVERAGE_POLARIZABILITY>
175.23512364983594

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[3-({[(2R)-2-(hexadec-9-enoyloxy)-3-(octadeca-9,12-dienoyloxy)propoxy](hydroxy)phosphoryl}oxy)-2-hydroxypropoxy][(2R)-3-(icosa-8,11,14,17-tetraenoyloxy)-2-(icosa-8,11,14-trienoyloxy)propoxy]phosphinic acid

> <ALOGPS_LOGP>
9.16

> <JCHEM_LOGP>
24.53958714466667

> <ALOGPS_LOGS>
-7.28

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
2.191804358217231

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.589737614322373

> <JCHEM_PKA_STRONGEST_BASIC>
-3.4105029523385797

> <JCHEM_POLAR_SURFACE_AREA>
236.94999999999993

> <JCHEM_REFRACTIVITY>
427.2776999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
78

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.80e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-{[(2R)-2-(hexadec-9-enoyloxy)-3-(octadeca-9,12-dienoyloxy)propoxy(hydroxy)phosphoryl]oxy}-2-hydroxypropoxy(2R)-3-(icosa-8,11,14,17-tetraenoyloxy)-2-(icosa-8,11,14-trienoyloxy)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      45.319  33.865   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      46.653  34.635   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      47.987  33.865   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      49.321  34.635   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      50.654  33.865   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      51.988  34.635   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      53.322  33.865   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      53.322  32.325   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      51.988  31.555   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      51.988  30.015   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      50.654  29.245   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      50.654  27.705   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      49.321  26.935   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      49.321  25.395   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      47.987  24.625   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      47.987  23.085   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      49.321  22.315   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0      46.653  22.315   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0      46.653  20.775   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      45.319  20.005   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      43.986  20.775   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0      42.652  20.005   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      42.652  18.465   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0      41.318  20.775   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      39.985  20.005   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      38.651  20.775   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      37.317  20.005   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      35.984  20.775   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      34.650  20.005   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      33.316  20.775   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      31.983  20.005   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      30.649  20.775   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      29.315  20.005   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      27.982  20.775   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      27.982  22.315   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      26.648  23.085   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      26.648  24.625   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      25.314  25.395   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      25.314  26.935   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      23.981  27.705   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      47.987  20.005   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0      49.321  20.775   0.000  0.00  0.00           O+0
HETATM   43  P   UNK     0      50.654  20.005   0.000  0.00  0.00           P+0
HETATM   44  O   UNK     0      49.884  18.672   0.000  0.00  0.00           O+0
HETATM   45  O   UNK     0      51.424  21.339   0.000  0.00  0.00           O+0
HETATM   46  O   UNK     0      51.988  19.235   0.000  0.00  0.00           O+0
HETATM   47  C   UNK     0      53.322  20.005   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      54.655  19.235   0.000  0.00  0.00           C+0
HETATM   49  O   UNK     0      54.655  17.695   0.000  0.00  0.00           O+0
HETATM   50  C   UNK     0      55.989  20.005   0.000  0.00  0.00           C+0
HETATM   51  O   UNK     0      57.323  19.235   0.000  0.00  0.00           O+0
HETATM   52  P   UNK     0      58.656  20.005   0.000  0.00  0.00           P+0
HETATM   53  O   UNK     0      59.426  18.672   0.000  0.00  0.00           O+0
HETATM   54  O   UNK     0      57.886  21.339   0.000  0.00  0.00           O+0
HETATM   55  O   UNK     0      59.990  20.775   0.000  0.00  0.00           O+0
HETATM   56  C   UNK     0      61.324  20.005   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0      62.657  20.775   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0      63.991  20.005   0.000  0.00  0.00           C+0
HETATM   59  O   UNK     0      65.325  20.775   0.000  0.00  0.00           O+0
HETATM   60  C   UNK     0      66.658  20.005   0.000  0.00  0.00           C+0
HETATM   61  O   UNK     0      66.658  18.465   0.000  0.00  0.00           O+0
HETATM   62  C   UNK     0      67.992  20.775   0.000  0.00  0.00           C+0
HETATM   63  C   UNK     0      69.326  20.005   0.000  0.00  0.00           C+0
HETATM   64  C   UNK     0      70.659  20.775   0.000  0.00  0.00           C+0
HETATM   65  C   UNK     0      71.993  20.005   0.000  0.00  0.00           C+0
HETATM   66  C   UNK     0      73.327  20.775   0.000  0.00  0.00           C+0
HETATM   67  C   UNK     0      74.660  20.005   0.000  0.00  0.00           C+0
HETATM   68  C   UNK     0      75.994  20.775   0.000  0.00  0.00           C+0
HETATM   69  C   UNK     0      77.328  20.005   0.000  0.00  0.00           C+0
HETATM   70  C   UNK     0      78.661  20.775   0.000  0.00  0.00           C+0
HETATM   71  C   UNK     0      78.661  22.315   0.000  0.00  0.00           C+0
HETATM   72  C   UNK     0      79.995  23.085   0.000  0.00  0.00           C+0
HETATM   73  C   UNK     0      79.995  24.625   0.000  0.00  0.00           C+0
HETATM   74  C   UNK     0      78.661  25.395   0.000  0.00  0.00           C+0
HETATM   75  C   UNK     0      78.661  26.935   0.000  0.00  0.00           C+0
HETATM   76  C   UNK     0      77.328  27.705   0.000  0.00  0.00           C+0
HETATM   77  C   UNK     0      75.994  26.935   0.000  0.00  0.00           C+0
HETATM   78  C   UNK     0      74.660  27.705   0.000  0.00  0.00           C+0
HETATM   79  C   UNK     0      73.327  26.935   0.000  0.00  0.00           C+0
HETATM   80  C   UNK     0      73.327  25.395   0.000  0.00  0.00           C+0
HETATM   81  O   UNK     0      62.657  22.315   0.000  0.00  0.00           O+0
HETATM   82  C   UNK     0      61.324  23.085   0.000  0.00  0.00           C+0
HETATM   83  O   UNK     0      59.990  22.315   0.000  0.00  0.00           O+0
HETATM   84  C   UNK     0      61.324  24.625   0.000  0.00  0.00           C+0
HETATM   85  C   UNK     0      59.990  25.395   0.000  0.00  0.00           C+0
HETATM   86  C   UNK     0      59.990  26.935   0.000  0.00  0.00           C+0
HETATM   87  C   UNK     0      58.656  27.705   0.000  0.00  0.00           C+0
HETATM   88  C   UNK     0      58.656  29.245   0.000  0.00  0.00           C+0
HETATM   89  C   UNK     0      57.323  30.015   0.000  0.00  0.00           C+0
HETATM   90  C   UNK     0      57.323  31.555   0.000  0.00  0.00           C+0
HETATM   91  C   UNK     0      55.989  32.325   0.000  0.00  0.00           C+0
HETATM   92  C   UNK     0      55.989  33.865   0.000  0.00  0.00           C+0
HETATM   93  C   UNK     0      54.655  34.635   0.000  0.00  0.00           C+0
HETATM   94  C   UNK     0      54.655  36.175   0.000  0.00  0.00           C+0
HETATM   95  C   UNK     0      55.989  36.945   0.000  0.00  0.00           C+0
HETATM   96  C   UNK     0      55.989  38.485   0.000  0.00  0.00           C+0
HETATM   97  C   UNK     0      54.655  39.255   0.000  0.00  0.00           C+0
HETATM   98  C   UNK     0      54.655  40.795   0.000  0.00  0.00           C+0
HETATM   99  C   UNK     0      53.322  41.565   0.000  0.00  0.00           C+0
HETATM  100  C   UNK     0      53.322  43.105   0.000  0.00  0.00           C+0
HETATM  101  C   UNK     0      51.988  43.875   0.000  0.00  0.00           C+0
HETATM  102  C   UNK     0      51.988  45.415   0.000  0.00  0.00           C+0
HETATM  103  H   UNK     0      45.319  21.545   0.000  0.00  0.00           H+0
HETATM  104  H   UNK     0      63.991  21.545   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   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19                                                       
CONECT   19   18   20   41  103                                             
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   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                                                            
CONECT   41   19   42                                                       
CONECT   42   41   43                                                       
CONECT   43   42   44   45   46                                             
CONECT   44   43                                                            
CONECT   45   43                                                            
CONECT   46   43   47                                                       
CONECT   47   46   48                                                       
CONECT   48   47   49   50                                                  
CONECT   49   48                                                            
CONECT   50   48   51                                                       
CONECT   51   50   52                                                       
CONECT   52   51   53   54   55                                             
CONECT   53   52                                                            
CONECT   54   52                                                            
CONECT   55   52   56                                                       
CONECT   56   55   57                                                       
CONECT   57   56   58   81  104                                             
CONECT   58   57   59                                                       
CONECT   59   58   60                                                       
CONECT   60   59   61   62                                                  
CONECT   61   60                                                            
CONECT   62   60   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                                                       
CONECT   77   76   78                                                       
CONECT   78   77   79                                                       
CONECT   79   78   80                                                       
CONECT   80   79                                                            
CONECT   81   57   82                                                       
CONECT   82   81   83   84                                                  
CONECT   83   82                                                            
CONECT   84   82   85                                                       
CONECT   85   84   86                                                       
CONECT   86   85   87                                                       
CONECT   87   86   88                                                       
CONECT   88   87   89                                                       
CONECT   89   88   90                                                       
CONECT   90   89   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                                                            
CONECT  103   19                                                            
CONECT  104   57                                                            
MASTER        0    0    0    0    0    0    0    0  104    0  206    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₈₃H₁₄₂O₁₇P₂

Average Mass

1473.9529 Da

Monoisotopic Mass

1472.97223 Da

IUPAC Name

[3-({[(2R)-2-(hexadec-9-enoyloxy)-3-(octadeca-9,12-dienoyloxy)propoxy](hydroxy)phosphoryl}oxy)-2-hydroxypropoxy][(2R)-3-(icosa-8,11,14,17-tetraenoyloxy)-2-(icosa-8,11,14-trienoyloxy)propoxy]phosphinic acid

Traditional Name

3-{[(2R)-2-(hexadec-9-enoyloxy)-3-(octadeca-9,12-dienoyloxy)propoxy(hydroxy)phosphoryl]oxy}-2-hydroxypropoxy(2R)-3-(icosa-8,11,14,17-tetraenoyloxy)-2-(icosa-8,11,14-trienoyloxy)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)CCCCCCC=CCC=CCC=CCC=CCC)OC(=O)CCCCCCC=CCC=CCC=CCCCCC)OC(=O)CCCCCCCC=CCCCCCC

InChI Identifier

InChI=1S/C83H142O17P2/c1-5-9-13-17-21-25-29-33-36-38-41-45-48-52-56-60-64-68-81(86)94-74-79(100-83(88)70-66-62-58-54-50-46-42-39-37-34-30-26-22-18-14-10-6-2)76-98-102(91,92)96-72-77(84)71-95-101(89,90)97-75-78(99-82(87)69-65-61-57-53-49-43-32-28-24-20-16-12-8-4)73-93-80(85)67-63-59-55-51-47-44-40-35-31-27-23-19-15-11-7-3/h9,13,21-23,25-28,32-37,40-42,45-46,77-79,84H,5-8,10-12,14-20,24,29-31,38-39,43-44,47-76H2,1-4H3,(H,89,90)(H,91,92)/t77?,78-,79-/m1/s1

InChI Key

QUYNDBUZHKTFHR-FIDHOYNDSA-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	9.16	ALOGPS
logP	24.54	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	78	ChemAxon
Refractivity	427.28 m³·mol⁻¹	ChemAxon
Polarizability	175.24 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

FDB027846

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(20:4(8Z,11Z,14Z,17Z)/20:3(8Z,11Z,14Z)/18:2(9Z,12Z)/16:1(9Z)) (NP0338996)

MOL for NP0338996 (CL(20:4(8Z,11Z,14Z,17Z)/20:3(8Z,11Z,14Z)/18:2(9Z,12Z)/16:1(9Z)))

3D MOL for NP0338996 (CL(20:4(8Z,11Z,14Z,17Z)/20:3(8Z,11Z,14Z)/18:2(9Z,12Z)/16:1(9Z)))

3D SDF for NP0338996 (CL(20:4(8Z,11Z,14Z,17Z)/20:3(8Z,11Z,14Z)/18:2(9Z,12Z)/16:1(9Z)))

3D-SDF for NP0338996 (CL(20:4(8Z,11Z,14Z,17Z)/20:3(8Z,11Z,14Z)/18:2(9Z,12Z)/16:1(9Z)))

PDB for NP0338996 (CL(20:4(8Z,11Z,14Z,17Z)/20:3(8Z,11Z,14Z)/18:2(9Z,12Z)/16:1(9Z)))

3D PDB for NP0338996 (CL(20:4(8Z,11Z,14Z,17Z)/20:3(8Z,11Z,14Z)/18:2(9Z,12Z)/16:1(9Z)))

SMILES for NP0338996 (CL(20:4(8Z,11Z,14Z,17Z)/20:3(8Z,11Z,14Z)/18:2(9Z,12Z)/16:1(9Z)))

INCHI for NP0338996 (CL(20:4(8Z,11Z,14Z,17Z)/20:3(8Z,11Z,14Z)/18:2(9Z,12Z)/16:1(9Z)))

Structure for NP0338996 (CL(20:4(8Z,11Z,14Z,17Z)/20:3(8Z,11Z,14Z)/18:2(9Z,12Z)/16:1(9Z)))

3D Structure for NP0338996 (CL(20:4(8Z,11Z,14Z,17Z)/20:3(8Z,11Z,14Z)/18:2(9Z,12Z)/16:1(9Z)))