NP-MRD: Showing NP-Card for CL(20:4(5Z,8Z,11Z,14Z)/20:4(8Z,11Z,14Z,17Z)/18:2(9Z,12Z)/16:0) (NP0338847)

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Record Information

Version

2.0

Created at

2024-09-11 18:14:14 UTC

Updated at

2024-09-11 18:14:14 UTC

NP-MRD ID

NP0338847

Secondary Accession Numbers

None

Natural Product Identification

Common Name

CL(20:4(5Z,8Z,11Z,14Z)/20:4(8Z,11Z,14Z,17Z)/18:2(9Z,12Z)/16:0)

Description

CL(20:4(5Z,8Z,11Z,14Z)/20:4(8Z,11Z,14Z,17Z)/18:2(9Z,12Z)/16:0) 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(5Z,8Z,11Z,14Z)/20:4(8Z,11Z,14Z,17Z)/18:2(9Z,12Z)/16:0) Is an extremely weak basic (essentially neutral) compound (based on its pKa). CL(20:4(5Z,8Z,11Z,14Z)/20:4(8Z,11Z,14Z,17Z)/18:2(9Z,12Z)/16:0) And cytidine monophosphate can be biosynthesized from PG(20:4(5Z,8Z,11Z,14Z)/20:4(8Z,11Z,14Z,17Z)) and CDP-DG(18:2(9Z,12Z)/16:0) Through the action of the enzyme cardiolipin synthase. In humans, CL(20:4(5Z,8Z,11Z,14Z)/20:4(8Z,11Z,14Z,17Z)/18:2(9Z,12Z)/16:0) Is involved in cardiolipin biosynthesis. CL(20:4(5Z,8Z,11Z,14Z)/20:4(8Z,11Z,14Z,17Z)/18:2(9Z,12Z)/16:0) 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 (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.

Structure

MOL SDF PDB SMILES InChI


  Mrv0541 02251203562D          

104103  0  0  1  0            999 V2000
   12.1462   12.0678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3750   12.8605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1758   13.0586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4047   13.8513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2055   14.0494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4343   14.8421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2352   15.0402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4640   15.8329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2648   16.0310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4936   16.8236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2945   17.0218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5233   17.8144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3242   18.0126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5530   18.8052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3538   19.0034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5826   19.7960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0106   20.3905    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.3835   19.9942    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.6123   20.7868    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   20.0403   21.3813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2394   21.1831    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.6674   21.7776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8962   22.5702    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.8665   21.5795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2945   22.1739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4936   21.9758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9216   22.5702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1208   22.3721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5487   22.9666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7479   22.7684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5191   21.9758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7182   21.7776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4894   20.9850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6886   20.7868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1165   21.3813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3157   21.1831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7436   21.7776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9428   21.5795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3708   22.1739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5699   21.9758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4131   20.9850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9852   20.3905    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.7860   20.5887    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   22.9842   19.7878    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.5879   21.3895    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.5869   20.7868    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.1589   20.1923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.9598   20.3905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.1886   21.1831    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.5318   19.7960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.3326   19.9942    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.9047   19.3997    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   26.3102   18.8277    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.4992   19.9717    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.4767   18.8052    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   28.2776   19.0034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.8496   18.4089    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   29.6504   18.6071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.2225   18.0126    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   31.0233   18.2108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.2521   19.0034    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   31.5954   17.6163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.3962   17.8144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.9682   17.2200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.7691   17.4181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.3411   16.8236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.1420   17.0218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.3708   17.8144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.1716   18.0126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.4005   18.8052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.2013   19.0034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.7733   18.4089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.5742   18.6071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.8030   19.3997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.6038   19.5979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.8327   20.3905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.6335   20.5887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.8623   21.3813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   41.6632   21.5795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   41.8920   22.3721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.6208   17.6163    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   29.1928   17.0218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.9937   17.2200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   28.9640   16.2292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.5360   15.6347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.3072   14.8421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.8793   14.2476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.6504   13.4550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.2225   12.8605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.9937   12.0678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.5657   11.4734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.3369   10.6807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.9089   10.0863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.7098   10.2844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.2818    9.6899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.0827    9.8881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.3115   10.6807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.1123   10.8789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.3411   11.6715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.7691   12.2660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.9979   13.0586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.4259   13.6531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8114   20.5887    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   29.4217   17.8144    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
  6  7  1  0  0  0  0
  7  8  1  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
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 16 18  1  0  0  0  0
 19 18  1  6  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
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 25 26  1  0  0  0  0
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 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
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 37 38  1  0  0  0  0
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 47 48  1  0  0  0  0
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100101  1  0  0  0  0
101102  1  0  0  0  0
 19103  1  1  0  0  0
 57104  1  6  0  0  0
M  END


  Mrv0541 02251203562D          

104103  0  0  1  0            999 V2000
   12.1462   12.0678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3750   12.8605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1758   13.0586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4047   13.8513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2055   14.0494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4343   14.8421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2352   15.0402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4640   15.8329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2648   16.0310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4936   16.8236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2945   17.0218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5233   17.8144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3242   18.0126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5530   18.8052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3538   19.0034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5826   19.7960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0106   20.3905    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.3835   19.9942    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.6123   20.7868    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   20.0403   21.3813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2394   21.1831    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.6674   21.7776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8962   22.5702    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.8665   21.5795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2945   22.1739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4936   21.9758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9216   22.5702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1208   22.3721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5487   22.9666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7479   22.7684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5191   21.9758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7182   21.7776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4894   20.9850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6886   20.7868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1165   21.3813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3157   21.1831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7436   21.7776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9428   21.5795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3708   22.1739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5699   21.9758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4131   20.9850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9852   20.3905    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.7860   20.5887    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   22.9842   19.7878    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.5879   21.3895    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.5869   20.7868    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.1589   20.1923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.9598   20.3905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.1886   21.1831    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.5318   19.7960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.3326   19.9942    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.9047   19.3997    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   26.3102   18.8277    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.4992   19.9717    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.4767   18.8052    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   28.2776   19.0034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.8496   18.4089    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   29.6504   18.6071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.2225   18.0126    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   31.0233   18.2108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.2521   19.0034    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   31.5954   17.6163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.3962   17.8144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.9682   17.2200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.7691   17.4181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.3411   16.8236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.1420   17.0218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.3708   17.8144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.1716   18.0126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.4005   18.8052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.2013   19.0034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.7733   18.4089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.5742   18.6071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.8030   19.3997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.6038   19.5979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.8327   20.3905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.6335   20.5887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.8623   21.3813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   41.6632   21.5795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   41.8920   22.3721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.6208   17.6163    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   29.1928   17.0218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.9937   17.2200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   28.9640   16.2292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.5360   15.6347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.3072   14.8421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.8793   14.2476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.6504   13.4550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.2225   12.8605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.9937   12.0678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.5657   11.4734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.3369   10.6807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.9089   10.0863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.7098   10.2844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.2818    9.6899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.0827    9.8881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.3115   10.6807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.1123   10.8789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.3411   11.6715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.7691   12.2660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.9979   13.0586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.4259   13.6531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8114   20.5887    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   29.4217   17.8144    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
  6  7  1  0  0  0  0
  7  8  1  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  6  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
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 25 26  1  0  0  0  0
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 29 30  1  0  0  0  0
 31 30  1  4  0  0  0
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 32 33  1  0  0  0  0
 34 33  1  4  0  0  0
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 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
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 19 41  1  0  0  0  0
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 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
 65 64  1  4  0  0  0
 65 66  2  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
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 72 73  1  0  0  0  0
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 74 75  2  0  0  0  0
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 57 81  1  1  0  0  0
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 87 88  1  0  0  0  0
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 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
 99 98  1  4  0  0  0
 99100  2  0  0  0  0
100101  1  0  0  0  0
101102  1  0  0  0  0
 19103  1  1  0  0  0
 57104  1  6  0  0  0
M  END
> <DATABASE_ID>
NP0338847

> <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)CCCC=CCC=CCC=CCC=CCCCCC)OC(=O)CCCCCCC=CCC=CCC=CCC=CCC)OC(=O)CCCCCCCCCCCCCCC

> <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/h10,14,21-23,25-27,33-37,40-42,45-46,52,56,77-79,84H,5-9,11-13,15-20,24,28-32,38-39,43-44,47-51,53-55,57-76H2,1-4H3,(H,89,90)(H,91,92)/t77?,78-,79-/m1/s1

> <INCHI_KEY>
IRFLTWGODJNWLZ-FIDHOYNDSA-N

> <FORMULA>
C83H142O17P2

> <MOLECULAR_WEIGHT>
1473.9529

> <EXACT_MASS>
1472.972226142

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_AVERAGE_POLARIZABILITY>
175.336455722888

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[3-({[(2R)-2-(hexadecanoyloxy)-3-(octadeca-9,12-dienoyloxy)propoxy](hydroxy)phosphoryl}oxy)-2-hydroxypropoxy][(2R)-3-(icosa-5,8,11,14-tetraenoyloxy)-2-(icosa-8,11,14,17-tetraenoyloxy)propoxy]phosphinic acid

> <ALOGPS_LOGP>
9.22

> <JCHEM_LOGP>
24.53958714466667

> <ALOGPS_LOGS>
-7.26

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
2.191804358217161

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.589737614322165

> <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>
8.10e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-{[(2R)-2-(hexadecanoyloxy)-3-(octadeca-9,12-dienoyloxy)propoxy(hydroxy)phosphoryl]oxy}-2-hydroxypropoxy(2R)-3-(icosa-5,8,11,14-tetraenoyloxy)-2-(icosa-8,11,14,17-tetraenoyloxy)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      22.673  22.527   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      23.100  24.006   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      24.595  24.376   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      25.022  25.856   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      26.517  26.226   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      26.944  27.705   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      28.439  28.075   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      28.866  29.555   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      30.361  29.925   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      30.788  31.404   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      32.283  31.774   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      32.710  33.254   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      34.205  33.624   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      34.632  35.103   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      36.127  35.473   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      36.554  36.953   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      35.486  38.062   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0      38.049  37.323   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0      38.476  38.802   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      37.409  39.912   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      35.914  39.542   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0      34.846  40.652   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      35.273  42.131   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0      33.351  40.282   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      32.283  41.391   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      30.788  41.021   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      29.720  42.131   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      28.225  41.761   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      27.158  42.871   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      25.663  42.501   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      25.236  41.021   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      23.741  40.652   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      23.314  39.172   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      21.819  38.802   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      20.751  39.912   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      19.256  39.542   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      18.188  40.652   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      16.693  40.282   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      15.625  41.391   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      14.130  41.021   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      39.971  39.172   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0      41.039  38.062   0.000  0.00  0.00           O+0
HETATM   43  P   UNK     0      42.534  38.432   0.000  0.00  0.00           P+0
HETATM   44  O   UNK     0      42.904  36.937   0.000  0.00  0.00           O+0
HETATM   45  O   UNK     0      42.164  39.927   0.000  0.00  0.00           O+0
HETATM   46  O   UNK     0      44.029  38.802   0.000  0.00  0.00           O+0
HETATM   47  C   UNK     0      45.097  37.692   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      46.592  38.062   0.000  0.00  0.00           C+0
HETATM   49  O   UNK     0      47.019  39.542   0.000  0.00  0.00           O+0
HETATM   50  C   UNK     0      47.659  36.953   0.000  0.00  0.00           C+0
HETATM   51  O   UNK     0      49.154  37.323   0.000  0.00  0.00           O+0
HETATM   52  P   UNK     0      50.222  36.213   0.000  0.00  0.00           P+0
HETATM   53  O   UNK     0      49.112  35.145   0.000  0.00  0.00           O+0
HETATM   54  O   UNK     0      51.332  37.281   0.000  0.00  0.00           O+0
HETATM   55  O   UNK     0      51.290  35.103   0.000  0.00  0.00           O+0
HETATM   56  C   UNK     0      52.785  35.473   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0      53.853  34.363   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0      55.347  34.733   0.000  0.00  0.00           C+0
HETATM   59  O   UNK     0      56.415  33.624   0.000  0.00  0.00           O+0
HETATM   60  C   UNK     0      57.910  33.993   0.000  0.00  0.00           C+0
HETATM   61  O   UNK     0      58.337  35.473   0.000  0.00  0.00           O+0
HETATM   62  C   UNK     0      58.978  32.884   0.000  0.00  0.00           C+0
HETATM   63  C   UNK     0      60.473  33.254   0.000  0.00  0.00           C+0
HETATM   64  C   UNK     0      61.541  32.144   0.000  0.00  0.00           C+0
HETATM   65  C   UNK     0      63.036  32.514   0.000  0.00  0.00           C+0
HETATM   66  C   UNK     0      64.103  31.404   0.000  0.00  0.00           C+0
HETATM   67  C   UNK     0      65.598  31.774   0.000  0.00  0.00           C+0
HETATM   68  C   UNK     0      66.025  33.254   0.000  0.00  0.00           C+0
HETATM   69  C   UNK     0      67.520  33.624   0.000  0.00  0.00           C+0
HETATM   70  C   UNK     0      67.948  35.103   0.000  0.00  0.00           C+0
HETATM   71  C   UNK     0      69.442  35.473   0.000  0.00  0.00           C+0
HETATM   72  C   UNK     0      70.510  34.363   0.000  0.00  0.00           C+0
HETATM   73  C   UNK     0      72.005  34.733   0.000  0.00  0.00           C+0
HETATM   74  C   UNK     0      72.432  36.213   0.000  0.00  0.00           C+0
HETATM   75  C   UNK     0      73.927  36.583   0.000  0.00  0.00           C+0
HETATM   76  C   UNK     0      74.354  38.062   0.000  0.00  0.00           C+0
HETATM   77  C   UNK     0      75.849  38.432   0.000  0.00  0.00           C+0
HETATM   78  C   UNK     0      76.276  39.912   0.000  0.00  0.00           C+0
HETATM   79  C   UNK     0      77.771  40.282   0.000  0.00  0.00           C+0
HETATM   80  C   UNK     0      78.198  41.761   0.000  0.00  0.00           C+0
HETATM   81  O   UNK     0      53.425  32.884   0.000  0.00  0.00           O+0
HETATM   82  C   UNK     0      54.493  31.774   0.000  0.00  0.00           C+0
HETATM   83  O   UNK     0      55.988  32.144   0.000  0.00  0.00           O+0
HETATM   84  C   UNK     0      54.066  30.295   0.000  0.00  0.00           C+0
HETATM   85  C   UNK     0      55.134  29.185   0.000  0.00  0.00           C+0
HETATM   86  C   UNK     0      54.707  27.705   0.000  0.00  0.00           C+0
HETATM   87  C   UNK     0      55.775  26.596   0.000  0.00  0.00           C+0
HETATM   88  C   UNK     0      55.347  25.116   0.000  0.00  0.00           C+0
HETATM   89  C   UNK     0      56.415  24.006   0.000  0.00  0.00           C+0
HETATM   90  C   UNK     0      55.988  22.527   0.000  0.00  0.00           C+0
HETATM   91  C   UNK     0      57.056  21.417   0.000  0.00  0.00           C+0
HETATM   92  C   UNK     0      56.629  19.937   0.000  0.00  0.00           C+0
HETATM   93  C   UNK     0      57.697  18.828   0.000  0.00  0.00           C+0
HETATM   94  C   UNK     0      59.192  19.198   0.000  0.00  0.00           C+0
HETATM   95  C   UNK     0      60.259  18.088   0.000  0.00  0.00           C+0
HETATM   96  C   UNK     0      61.754  18.458   0.000  0.00  0.00           C+0
HETATM   97  C   UNK     0      62.181  19.937   0.000  0.00  0.00           C+0
HETATM   98  C   UNK     0      63.676  20.307   0.000  0.00  0.00           C+0
HETATM   99  C   UNK     0      64.103  21.787   0.000  0.00  0.00           C+0
HETATM  100  C   UNK     0      63.036  22.897   0.000  0.00  0.00           C+0
HETATM  101  C   UNK     0      63.463  24.376   0.000  0.00  0.00           C+0
HETATM  102  C   UNK     0      62.395  25.486   0.000  0.00  0.00           C+0
HETATM  103  H   UNK     0      36.981  38.432   0.000  0.00  0.00           H+0
HETATM  104  H   UNK     0      54.921  33.254   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-(hexadecanoyloxy)-3-(octadeca-9,12-dienoyloxy)propoxy](hydroxy)phosphoryl}oxy)-2-hydroxypropoxy][(2R)-3-(icosa-5,8,11,14-tetraenoyloxy)-2-(icosa-8,11,14,17-tetraenoyloxy)propoxy]phosphinic acid

Traditional Name

3-{[(2R)-2-(hexadecanoyloxy)-3-(octadeca-9,12-dienoyloxy)propoxy(hydroxy)phosphoryl]oxy}-2-hydroxypropoxy(2R)-3-(icosa-5,8,11,14-tetraenoyloxy)-2-(icosa-8,11,14,17-tetraenoyloxy)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)CCCC=CCC=CCC=CCC=CCCCCC)OC(=O)CCCCCCC=CCC=CCC=CCC=CCC)OC(=O)CCCCCCCCCCCCCCC

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/h10,14,21-23,25-27,33-37,40-42,45-46,52,56,77-79,84H,5-9,11-13,15-20,24,28-32,38-39,43-44,47-51,53-55,57-76H2,1-4H3,(H,89,90)(H,91,92)/t77?,78-,79-/m1/s1

InChI Key

IRFLTWGODJNWLZ-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	9.22	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	175.34 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

FDB027429

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(5Z,8Z,11Z,14Z)/20:4(8Z,11Z,14Z,17Z)/18:2(9Z,12Z)/16:0) (NP0338847)

MOL for NP0338847 (CL(20:4(5Z,8Z,11Z,14Z)/20:4(8Z,11Z,14Z,17Z)/18:2(9Z,12Z)/16:0))

3D MOL for NP0338847 (CL(20:4(5Z,8Z,11Z,14Z)/20:4(8Z,11Z,14Z,17Z)/18:2(9Z,12Z)/16:0))

3D SDF for NP0338847 (CL(20:4(5Z,8Z,11Z,14Z)/20:4(8Z,11Z,14Z,17Z)/18:2(9Z,12Z)/16:0))

3D-SDF for NP0338847 (CL(20:4(5Z,8Z,11Z,14Z)/20:4(8Z,11Z,14Z,17Z)/18:2(9Z,12Z)/16:0))

PDB for NP0338847 (CL(20:4(5Z,8Z,11Z,14Z)/20:4(8Z,11Z,14Z,17Z)/18:2(9Z,12Z)/16:0))

3D PDB for NP0338847 (CL(20:4(5Z,8Z,11Z,14Z)/20:4(8Z,11Z,14Z,17Z)/18:2(9Z,12Z)/16:0))

SMILES for NP0338847 (CL(20:4(5Z,8Z,11Z,14Z)/20:4(8Z,11Z,14Z,17Z)/18:2(9Z,12Z)/16:0))

INCHI for NP0338847 (CL(20:4(5Z,8Z,11Z,14Z)/20:4(8Z,11Z,14Z,17Z)/18:2(9Z,12Z)/16:0))

Structure for NP0338847 (CL(20:4(5Z,8Z,11Z,14Z)/20:4(8Z,11Z,14Z,17Z)/18:2(9Z,12Z)/16:0))

3D Structure for NP0338847 (CL(20:4(5Z,8Z,11Z,14Z)/20:4(8Z,11Z,14Z,17Z)/18:2(9Z,12Z)/16:0))