NP-MRD: Showing NP-Card for CL(20:1(11Z)/18:2(9Z,12Z)/18:1(11Z)/18:1(11Z)) (NP0338965)

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Record Information

Version

2.0

Created at

2024-09-11 18:58:48 UTC

Updated at

2024-09-11 18:58:49 UTC

NP-MRD ID

NP0338965

Secondary Accession Numbers

None

Natural Product Identification

Common Name

CL(20:1(11Z)/18:2(9Z,12Z)/18:1(11Z)/18:1(11Z))

Description

CL(20:1(11Z)/18:2(9Z,12Z)/18:1(11Z)/18:1(11Z)) 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(20:1(11Z)/18:2(9Z,12Z)/18:1(11Z)/18:1(11Z)) is a cardiolipin (CL). CL(20:1(11Z)/18:2(9Z,12Z)/18:1(11Z)/18:1(11Z)) is an extremely weak basic (essentially neutral) compound (based on its pKa). CL(20:1(11Z)/18:2(9Z,12Z)/18:1(11Z)/18:1(11Z)) and cytidine monophosphate can be biosynthesized from PG(20:1(11Z)/18:2(9Z,12Z)) and CDP-DG(18:1(11Z)/18:1(11Z)) through its interaction with the enzyme cardiolipin synthase. In humans, CL(20:1(11Z)/18:2(9Z,12Z)/18:1(11Z)/18:1(11Z)) 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.

Structure

MOL SDF PDB SMILES InChI


  Mrv0541 02251206552D          

104103  0  0  1  0            999 V2000
   18.7026   19.0480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7026   18.2230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4171   17.8105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4171   16.9855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1316   16.5730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1316   15.7480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8461   15.3355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8461   14.5105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5605   14.0980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5605   13.2730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.2750   12.8605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9895   13.2730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.7039   12.8605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.4184   13.2730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.1329   12.8605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.8474   13.2730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.5618   12.8605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.2763   13.2730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.9908   12.8605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.7052   13.2730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.7052   14.0980    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   29.4197   12.8605    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   30.1342   13.2730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.8487   12.8605    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   31.5631   13.2730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.2776   12.8605    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   32.9921   13.2730    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   33.4046   12.5585    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   32.5796   13.9874    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   33.7065   13.6855    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   34.4210   13.2730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.1355   13.6855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.1355   14.5105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   35.8499   13.2730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.5644   13.6855    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   37.2789   13.2730    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   36.8664   12.5585    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   37.6914   13.9874    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   37.9934   12.8605    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   38.7078   13.2730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.4223   12.8605    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   40.1368   13.2730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.8512   12.8605    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   41.5657   13.2730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   41.5657   14.0980    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   42.2802   12.8605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   42.9947   13.2730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   44.4236   13.2730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   38.7078   11.6230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.9934   12.0355    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   37.2789    9.1480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.2789    8.3230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.5644    7.9105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   27.9908    7.9105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   27.9908    2.9605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.9908    2.1355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.7052    1.7230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.7052    0.8980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.5632   12.4480    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   40.1368   12.4480    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
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  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
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M  END


  Mrv0541 02251206552D          

104103  0  0  1  0            999 V2000
   18.7026   19.0480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7026   18.2230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4171   17.8105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4171   16.9855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1316   16.5730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1316   15.7480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8461   15.3355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8461   14.5105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5605   14.0980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5605   13.2730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.2750   12.8605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9895   13.2730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.7039   12.8605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.4184   13.2730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.1329   12.8605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.8474   13.2730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.5618   12.8605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   28.7052   13.2730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.7052   14.0980    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   29.4197   12.8605    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   32.2776   12.8605    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   32.9921   13.2730    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   33.4046   12.5585    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   32.5796   13.9874    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   35.1355   14.5105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   36.5644   13.6855    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   37.9934   12.8605    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   38.7078   13.2730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.4223   12.8605    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   40.1368   13.2730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.8512   12.8605    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   41.5657   13.2730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   41.5657   14.0980    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   42.2802   12.8605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   42.9947   13.2730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   43.7091   12.8605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   44.4236   13.2730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   45.1381   12.8605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   45.8525   13.2730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   46.5670   12.8605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   47.2815   13.2730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   47.9960   12.8605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   48.7104   13.2730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   49.4249   12.8605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   50.1394   13.2730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   50.1394   14.0980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   50.8538   14.5105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   50.8538   15.3355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   51.5683   15.7480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   51.5683   16.5730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.4223   12.0355    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   38.7078   11.6230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.9934   12.0355    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   38.7078   10.7980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.9934   10.3855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.9934    9.5605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.2789    9.1480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.2789    8.3230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.5644    7.9105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.5644    7.0855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.8499    6.6730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.8499    5.8480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.1355    5.4355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.1355    4.6105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.4210    4.1980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.7065    4.6105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.9921    4.1980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.2776    4.6105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.5631    4.1980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.8487    4.6105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.8487   12.0355    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   30.1342   11.6230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.4197   12.0355    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   30.1342   10.7980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.4197   10.3855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.4197    9.5605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.7052    9.1480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.7052    8.3230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.9908    7.9105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.9908    7.0855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.2763    6.6730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.2763    5.8480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.5618    5.4355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.5618    4.6105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.2763    4.1980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.2763    3.3730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.9908    2.9605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.9908    2.1355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.7052    1.7230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.7052    0.8980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.5632   12.4480    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   40.1368   12.4480    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
  9  8  1  4  0  0  0
  9 10  2  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  1  0  0  0  0
 17 18  1  0  0  0  0
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 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 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
 27 29  2  0  0  0  0
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 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 36 38  2  0  0  0  0
 36 39  1  0  0  0  0
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 40 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
 44 45  2  0  0  0  0
 44 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
 49 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
 53 54  1  0  0  0  0
 55 54  1  4  0  0  0
 55 56  2  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  1  0  0  0  0
 61 62  1  0  0  0  0
 41 63  1  1  0  0  0
 63 64  1  0  0  0  0
 64 65  2  0  0  0  0
 64 66  1  0  0  0  0
 66 67  1  0  0  0  0
 67 68  1  0  0  0  0
 68 69  1  0  0  0  0
 69 70  1  0  0  0  0
 70 71  1  0  0  0  0
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 72 73  1  0  0  0  0
 73 74  1  0  0  0  0
 75 74  1  4  0  0  0
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 24 83  1  6  0  0  0
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 84 86  1  0  0  0  0
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 87 88  1  0  0  0  0
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 90 91  1  0  0  0  0
 91 92  1  0  0  0  0
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 93 94  2  0  0  0  0
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 96 95  1  4  0  0  0
 96 97  2  0  0  0  0
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 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
 24103  1  1  0  0  0
 41104  1  6  0  0  0
M  END
> <DATABASE_ID>
NP0338965

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C83H152O17P2/c1-5-9-13-17-21-25-29-33-37-38-42-44-48-52-56-60-64-68-81(86)94-74-79(100-83(88)70-66-62-58-54-50-46-41-36-32-28-24-20-16-12-8-4)76-98-102(91,92)96-72-77(84)71-95-101(89,90)97-75-78(99-82(87)69-65-61-57-53-49-45-40-35-31-27-23-19-15-11-7-3)73-93-80(85)67-63-59-55-51-47-43-39-34-30-26-22-18-14-10-6-2/h24,26-28,30-31,33,36-37,41,77-79,84H,5-23,25,29,32,34-35,38-40,42-76H2,1-4H3,(H,89,90)(H,91,92)/t77?,78-,79-/m1/s1

> <INCHI_KEY>
WYCHPXMQFRLEJS-FIDHOYNDSA-N

> <FORMULA>
C83H152O17P2

> <MOLECULAR_WEIGHT>
1484.0323

> <EXACT_MASS>
1483.050476462

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_AVERAGE_POLARIZABILITY>
182.08581281942628

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[3-({[(2R)-2,3-bis(octadec-11-enoyloxy)propoxy](hydroxy)phosphoryl}oxy)-2-hydroxypropoxy][(2R)-3-(icos-11-enoyloxy)-2-(octadeca-9,12-dienoyloxy)propoxy]phosphinic acid

> <ALOGPS_LOGP>
9.14

> <JCHEM_LOGP>
26.349195428

> <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>
236.94999999999996

> <JCHEM_REFRACTIVITY>
421.6946999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
83

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.83e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-{[(2R)-2,3-bis(octadec-11-enoyloxy)propoxy(hydroxy)phosphoryl]oxy}-2-hydroxypropoxy(2R)-3-(icos-11-enoyloxy)-2-(octadeca-9,12-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      34.912  35.556   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      34.912  34.016   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      36.245  33.246   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      36.245  31.706   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      37.579  30.936   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      37.579  29.396   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      38.913  28.626   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      38.913  27.086   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      40.246  26.316   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      40.246  24.776   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      41.580  24.006   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      42.914  24.776   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      44.247  24.006   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      45.581  24.776   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      46.915  24.006   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      48.248  24.776   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      49.582  24.006   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      50.916  24.776   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      52.249  24.006   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      53.583  24.776   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      53.583  26.316   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0      54.917  24.006   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      56.251  24.776   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      57.584  24.006   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      58.918  24.776   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      60.252  24.006   0.000  0.00  0.00           O+0
HETATM   27  P   UNK     0      61.585  24.776   0.000  0.00  0.00           P+0
HETATM   28  O   UNK     0      62.355  23.443   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0      60.815  26.110   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0      62.919  25.546   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0      64.253  24.776   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      65.586  25.546   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      65.586  27.086   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0      66.920  24.776   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0      68.254  25.546   0.000  0.00  0.00           O+0
HETATM   36  P   UNK     0      69.587  24.776   0.000  0.00  0.00           P+0
HETATM   37  O   UNK     0      68.817  23.443   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0      70.357  26.110   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0      70.921  24.006   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0      72.255  24.776   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      73.588  24.006   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      74.922  24.776   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0      76.256  24.006   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0      77.589  24.776   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0      77.589  26.316   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0      78.923  24.006   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      80.257  24.776   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      81.590  24.006   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      82.924  24.776   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      84.258  24.006   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      85.591  24.776   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      86.925  24.006   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      88.259  24.776   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      89.593  24.006   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      90.926  24.776   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0      92.260  24.006   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0      93.594  24.776   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0      93.594  26.316   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0      94.927  27.086   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0      94.927  28.626   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0      96.261  29.396   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0      96.261  30.936   0.000  0.00  0.00           C+0
HETATM   63  O   UNK     0      73.588  22.466   0.000  0.00  0.00           O+0
HETATM   64  C   UNK     0      72.255  21.696   0.000  0.00  0.00           C+0
HETATM   65  O   UNK     0      70.921  22.466   0.000  0.00  0.00           O+0
HETATM   66  C   UNK     0      72.255  20.156   0.000  0.00  0.00           C+0
HETATM   67  C   UNK     0      70.921  19.386   0.000  0.00  0.00           C+0
HETATM   68  C   UNK     0      70.921  17.846   0.000  0.00  0.00           C+0
HETATM   69  C   UNK     0      69.587  17.076   0.000  0.00  0.00           C+0
HETATM   70  C   UNK     0      69.587  15.536   0.000  0.00  0.00           C+0
HETATM   71  C   UNK     0      68.254  14.766   0.000  0.00  0.00           C+0
HETATM   72  C   UNK     0      68.254  13.226   0.000  0.00  0.00           C+0
HETATM   73  C   UNK     0      66.920  12.456   0.000  0.00  0.00           C+0
HETATM   74  C   UNK     0      66.920  10.916   0.000  0.00  0.00           C+0
HETATM   75  C   UNK     0      65.586  10.146   0.000  0.00  0.00           C+0
HETATM   76  C   UNK     0      65.586   8.606   0.000  0.00  0.00           C+0
HETATM   77  C   UNK     0      64.253   7.836   0.000  0.00  0.00           C+0
HETATM   78  C   UNK     0      62.919   8.606   0.000  0.00  0.00           C+0
HETATM   79  C   UNK     0      61.585   7.836   0.000  0.00  0.00           C+0
HETATM   80  C   UNK     0      60.252   8.606   0.000  0.00  0.00           C+0
HETATM   81  C   UNK     0      58.918   7.836   0.000  0.00  0.00           C+0
HETATM   82  C   UNK     0      57.584   8.606   0.000  0.00  0.00           C+0
HETATM   83  O   UNK     0      57.584  22.466   0.000  0.00  0.00           O+0
HETATM   84  C   UNK     0      56.251  21.696   0.000  0.00  0.00           C+0
HETATM   85  O   UNK     0      54.917  22.466   0.000  0.00  0.00           O+0
HETATM   86  C   UNK     0      56.251  20.156   0.000  0.00  0.00           C+0
HETATM   87  C   UNK     0      54.917  19.386   0.000  0.00  0.00           C+0
HETATM   88  C   UNK     0      54.917  17.846   0.000  0.00  0.00           C+0
HETATM   89  C   UNK     0      53.583  17.076   0.000  0.00  0.00           C+0
HETATM   90  C   UNK     0      53.583  15.536   0.000  0.00  0.00           C+0
HETATM   91  C   UNK     0      52.249  14.766   0.000  0.00  0.00           C+0
HETATM   92  C   UNK     0      52.249  13.226   0.000  0.00  0.00           C+0
HETATM   93  C   UNK     0      50.916  12.456   0.000  0.00  0.00           C+0
HETATM   94  C   UNK     0      50.916  10.916   0.000  0.00  0.00           C+0
HETATM   95  C   UNK     0      49.582  10.146   0.000  0.00  0.00           C+0
HETATM   96  C   UNK     0      49.582   8.606   0.000  0.00  0.00           C+0
HETATM   97  C   UNK     0      50.916   7.836   0.000  0.00  0.00           C+0
HETATM   98  C   UNK     0      50.916   6.296   0.000  0.00  0.00           C+0
HETATM   99  C   UNK     0      52.249   5.526   0.000  0.00  0.00           C+0
HETATM  100  C   UNK     0      52.249   3.986   0.000  0.00  0.00           C+0
HETATM  101  C   UNK     0      53.583   3.216   0.000  0.00  0.00           C+0
HETATM  102  C   UNK     0      53.583   1.676   0.000  0.00  0.00           C+0
HETATM  103  H   UNK     0      58.918  23.236   0.000  0.00  0.00           H+0
HETATM  104  H   UNK     0      74.922  23.236   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                                                       
CONECT   24   23   25   83  103                                             
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28   29   30                                             
CONECT   28   27                                                            
CONECT   29   27                                                            
CONECT   30   27   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35   37   38   39                                             
CONECT   37   36                                                            
CONECT   38   36                                                            
CONECT   39   36   40                                                       
CONECT   40   39   41                                                       
CONECT   41   40   42   63  104                                             
CONECT   42   41   43                                                       
CONECT   43   42   44                                                       
CONECT   44   43   45   46                                                  
CONECT   45   44                                                            
CONECT   46   44   47                                                       
CONECT   47   46   48                                                       
CONECT   48   47   49                                                       
CONECT   49   48   50                                                       
CONECT   50   49   51                                                       
CONECT   51   50   52                                                       
CONECT   52   51   53                                                       
CONECT   53   52   54                                                       
CONECT   54   53   55                                                       
CONECT   55   54   56                                                       
CONECT   56   55   57                                                       
CONECT   57   56   58                                                       
CONECT   58   57   59                                                       
CONECT   59   58   60                                                       
CONECT   60   59   61                                                       
CONECT   61   60   62                                                       
CONECT   62   61                                                            
CONECT   63   41   64                                                       
CONECT   64   63   65   66                                                  
CONECT   65   64                                                            
CONECT   66   64   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   81                                                       
CONECT   81   80   82                                                       
CONECT   82   81                                                            
CONECT   83   24   84                                                       
CONECT   84   83   85   86                                                  
CONECT   85   84                                                            
CONECT   86   84   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   24                                                            
CONECT  104   41                                                            
MASTER        0    0    0    0    0    0    0    0  104    0  206    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₈₃H₁₅₂O₁₇P₂

Average Mass

1484.0323 Da

Monoisotopic Mass

1483.05048 Da

IUPAC Name

[3-({[(2R)-2,3-bis(octadec-11-enoyloxy)propoxy](hydroxy)phosphoryl}oxy)-2-hydroxypropoxy][(2R)-3-(icos-11-enoyloxy)-2-(octadeca-9,12-dienoyloxy)propoxy]phosphinic acid

Traditional Name

3-{[(2R)-2,3-bis(octadec-11-enoyloxy)propoxy(hydroxy)phosphoryl]oxy}-2-hydroxypropoxy(2R)-3-(icos-11-enoyloxy)-2-(octadeca-9,12-dienoyloxy)propoxyphosphinic acid

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C83H152O17P2/c1-5-9-13-17-21-25-29-33-37-38-42-44-48-52-56-60-64-68-81(86)94-74-79(100-83(88)70-66-62-58-54-50-46-41-36-32-28-24-20-16-12-8-4)76-98-102(91,92)96-72-77(84)71-95-101(89,90)97-75-78(99-82(87)69-65-61-57-53-49-45-40-35-31-27-23-19-15-11-7-3)73-93-80(85)67-63-59-55-51-47-43-39-34-30-26-22-18-14-10-6-2/h24,26-28,30-31,33,36-37,41,77-79,84H,5-23,25,29,32,34-35,38-40,42-76H2,1-4H3,(H,89,90)(H,91,92)/t77?,78-,79-/m1/s1

InChI Key

WYCHPXMQFRLEJS-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	9.14	ALOGPS
logP	26.35	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	83	ChemAxon
Refractivity	421.69 m³·mol⁻¹	ChemAxon
Polarizability	182.09 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

FDB027406

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(20:1(11Z)/18:2(9Z,12Z)/18:1(11Z)/18:1(11Z)) (NP0338965)

MOL for NP0338965 (CL(20:1(11Z)/18:2(9Z,12Z)/18:1(11Z)/18:1(11Z)))

3D MOL for NP0338965 (CL(20:1(11Z)/18:2(9Z,12Z)/18:1(11Z)/18:1(11Z)))

3D SDF for NP0338965 (CL(20:1(11Z)/18:2(9Z,12Z)/18:1(11Z)/18:1(11Z)))

3D-SDF for NP0338965 (CL(20:1(11Z)/18:2(9Z,12Z)/18:1(11Z)/18:1(11Z)))

PDB for NP0338965 (CL(20:1(11Z)/18:2(9Z,12Z)/18:1(11Z)/18:1(11Z)))

3D PDB for NP0338965 (CL(20:1(11Z)/18:2(9Z,12Z)/18:1(11Z)/18:1(11Z)))

SMILES for NP0338965 (CL(20:1(11Z)/18:2(9Z,12Z)/18:1(11Z)/18:1(11Z)))

INCHI for NP0338965 (CL(20:1(11Z)/18:2(9Z,12Z)/18:1(11Z)/18:1(11Z)))

Structure for NP0338965 (CL(20:1(11Z)/18:2(9Z,12Z)/18:1(11Z)/18:1(11Z)))

3D Structure for NP0338965 (CL(20:1(11Z)/18:2(9Z,12Z)/18:1(11Z)/18:1(11Z)))