NP-MRD: Showing NP-Card for CL(18:2(9Z,12Z)/18:1(11Z)/18:1(11Z)/16:1(9Z)) (NP0338974)

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Record Information

Version

2.0

Created at

2024-09-11 19:02:38 UTC

Updated at

2024-09-11 19:02:38 UTC

NP-MRD ID

NP0338974

Secondary Accession Numbers

None

Natural Product Identification

Common Name

CL(18:2(9Z,12Z)/18:1(11Z)/18:1(11Z)/16:1(9Z))

Description

CL(18:2(9Z,12Z)/18:1(11Z)/18:1(11Z)/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(18:2(9Z,12Z)/18:1(11Z)/18:1(11Z)/16:1(9Z)) is a cardiolipin (CL). CL(18:2(9Z,12Z)/18:1(11Z)/18:1(11Z)/16:1(9Z)) is an extremely weak basic (essentially neutral) compound (based on its pKa). CL(18:2(9Z,12Z)/18:1(11Z)/18:1(11Z)/16:1(9Z)) and cytidine monophosphate can be biosynthesized from PG(18:2(9Z,12Z)/18:1(11Z)) and CDP-DG(18:1(11Z)/16:1(9Z)) through the action of the enzyme cardiolipin synthase. In humans, CL(18:2(9Z,12Z)/18:1(11Z)/18:1(11Z)/16:1(9Z)) is involved in cardiolipin biosynthesis. 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 02251207062D          

100 99  0  0  1  0            999 V2000
    2.0625   15.0039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750   14.2894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3000   14.2894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125   13.5749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5375   13.5749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9500   12.8605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7750   12.8605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1875   12.1460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0125   12.1460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4250   12.8605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2500   12.8605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6625   13.5749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4875   13.5749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9000   14.2894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7250   14.2894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1375   15.0039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9625   15.0039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3750   15.7184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9625   16.4328    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.2000   15.7184    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.6125   16.4328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4375   16.4328    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.8500   17.1473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6750   17.1473    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.0875   17.8618    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   16.8020   17.4493    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.3730   18.2743    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.5000   18.5762    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.3250   18.5762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7375   19.2907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3250   20.0052    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.5625   19.2907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9750   20.0052    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.8000   20.0052    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   19.8000   19.1802    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.8000   20.8302    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.6250   20.0052    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.0375   20.7197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8625   20.7197    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   22.2750   21.4341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1000   21.4341    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.5125   22.1486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1000   22.8631    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.3375   22.1486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   26.8125   23.5775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   28.0500   24.2920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   29.2875   25.0065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.7000   25.7210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   22.2750   20.0052    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.8625   19.2907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.0375   19.2907    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.2750   18.5762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   22.2750   17.1473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   21.8625   15.0039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.2750   14.2894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   22.2750   11.4315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.8500   10.0026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.4375    7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.9625    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   15.2625   16.4328    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.6875   20.7197    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
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 15 16  1  0  0  0  0
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M  END


  Mrv0541 02251207062D          

100 99  0  0  1  0            999 V2000
    2.0625   15.0039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750   14.2894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3000   14.2894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125   13.5749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5375   13.5749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9500   12.8605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7750   12.8605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1875   12.1460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0125   12.1460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4250   12.8605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2500   12.8605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6625   13.5749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4875   13.5749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9000   14.2894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7250   14.2894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1375   15.0039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9625   15.0039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3750   15.7184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9625   16.4328    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.2000   15.7184    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.6125   16.4328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4375   16.4328    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.8500   17.1473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6750   17.1473    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.0875   17.8618    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   16.8020   17.4493    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.3730   18.2743    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.5000   18.5762    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.3250   18.5762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   17.3250   20.0052    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.5625   19.2907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9750   20.0052    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.8000   20.0052    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   19.8000   19.1802    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.8000   20.8302    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.6250   20.0052    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.0375   20.7197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8625   20.7197    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   22.2750   21.4341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1000   21.4341    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.5125   22.1486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1000   22.8631    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.3375   22.1486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.7500   22.8631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.5750   22.8631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.9875   23.5775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.8125   23.5775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.2250   24.2920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.0500   24.2920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.4625   25.0065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.2875   25.0065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.7000   25.7210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.2875   26.4354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.7000   27.1499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.2875   27.8644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.7000   28.5788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.2875   29.2933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.7000   30.0078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.2875   30.7223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.2750   20.0052    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.8625   19.2907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.0375   19.2907    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.2750   18.5762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8625   17.8618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.2750   17.1473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8625   16.4328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.2750   15.7184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8625   15.0039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.2750   14.2894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8625   13.5749    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
   21.8625   12.1460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.2750   11.4315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8625   10.7171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.0375   10.7171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6250   10.0026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8000   10.0026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3875    9.2881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5625    9.2881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8500   15.7184    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.4375   15.0039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6125   15.0039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.8500   14.2894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4375   13.5749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8500   12.8605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4375   12.1460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8500   11.4315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4375   10.7171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8500   10.0026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4375    9.2881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8500    8.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4375    7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6125    7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2000    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3750    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9625    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1375    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2625   16.4328    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.6875   20.7197    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
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 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
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 20 21  1  0  0  0  0
 21 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
 25 27  2  0  0  0  0
 25 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
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 34 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
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  2  0  0  0  0
 42 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 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
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 51 50  1  4  0  0  0
 51 52  2  0  0  0  0
 52 53  1  0  0  0  0
 54 53  1  4  0  0  0
 54 55  2  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
 39 61  1  1  0  0  0
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 62 63  2  0  0  0  0
 62 64  1  0  0  0  0
 64 65  1  0  0  0  0
 65 66  1  0  0  0  0
 66 67  1  0  0  0  0
 67 68  1  0  0  0  0
 68 69  1  0  0  0  0
 69 70  1  0  0  0  0
 70 71  1  0  0  0  0
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 91 92  2  0  0  0  0
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 95 96  1  0  0  0  0
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 22 99  1  1  0  0  0
 39100  1  6  0  0  0
M  END
> <DATABASE_ID>
NP0338974

> <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)CCCCCCCCCC=CCCCCCC)OC(=O)CCCCCCCC=CCCCCCC)OC(=O)CCCCCCCCCC=CCCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C79H144O17P2/c1-5-9-13-17-21-25-29-33-36-40-43-47-51-55-59-63-76(81)89-69-74(95-78(83)65-61-57-53-49-45-39-32-28-24-20-16-12-8-4)71-93-97(85,86)91-67-73(80)68-92-98(87,88)94-72-75(96-79(84)66-62-58-54-50-46-42-38-35-31-27-23-19-15-11-7-3)70-90-77(82)64-60-56-52-48-44-41-37-34-30-26-22-18-14-10-6-2/h22,25-29,31-32,34,37,73-75,80H,5-21,23-24,30,33,35-36,38-72H2,1-4H3,(H,85,86)(H,87,88)/t73?,74-,75-/m1/s1

> <INCHI_KEY>
BDWGOJJCGDCVGF-LAPMJKMRSA-N

> <FORMULA>
C79H144O17P2

> <MOLECULAR_WEIGHT>
1427.926

> <EXACT_MASS>
1426.987876206

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_AVERAGE_POLARIZABILITY>
171.19324337774054

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
9.09

> <JCHEM_LOGP>
24.570920768

> <ALOGPS_LOGS>
-7.30

> <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>
403.29069999999984

> <JCHEM_ROTATABLE_BOND_COUNT>
79

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.15e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-2-(hexadec-9-enoyloxy)-3-(octadec-11-enoyloxy)propoxy(2-hydroxy-3-{[hydroxy(2R)-2-(octadec-11-enoyloxy)-3-(octadeca-9,12-dienoyloxy)propoxyphosphoryl]oxy}propoxy)phosphinic 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       3.850  28.007   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.620  26.674   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       6.160  26.674   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       6.930  25.340   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       8.470  25.340   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       9.240  24.006   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      10.780  24.006   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      11.550  22.673   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      13.090  22.673   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      13.860  24.006   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      15.400  24.006   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      16.170  25.340   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      17.710  25.340   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      18.480  26.674   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      20.020  26.674   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      20.790  28.007   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      22.330  28.007   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      23.100  29.341   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      22.330  30.675   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0      24.640  29.341   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0      25.410  30.675   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      26.950  30.675   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      27.720  32.008   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      29.260  32.008   0.000  0.00  0.00           O+0
HETATM   25  P   UNK     0      30.030  33.342   0.000  0.00  0.00           P+0
HETATM   26  O   UNK     0      31.364  32.572   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0      28.696  34.112   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0      30.800  34.676   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0      32.340  34.676   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      33.110  36.009   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      32.340  37.343   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0      34.650  36.009   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      35.420  37.343   0.000  0.00  0.00           O+0
HETATM   34  P   UNK     0      36.960  37.343   0.000  0.00  0.00           P+0
HETATM   35  O   UNK     0      36.960  35.803   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0      36.960  38.883   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0      38.500  37.343   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0      39.270  38.677   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      40.810  38.677   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      41.580  40.010   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0      43.120  40.010   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0      43.890  41.344   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0      43.120  42.678   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0      45.430  41.344   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      46.200  42.678   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      47.740  42.678   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      48.510  44.011   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      50.050  44.011   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      50.820  45.345   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      52.360  45.345   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      53.130  46.679   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      54.670  46.679   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      55.440  48.013   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      54.670  49.346   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      55.440  50.680   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0      54.670  52.014   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0      55.440  53.347   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0      54.670  54.681   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0      55.440  56.015   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0      54.670  57.348   0.000  0.00  0.00           C+0
HETATM   61  O   UNK     0      41.580  37.343   0.000  0.00  0.00           O+0
HETATM   62  C   UNK     0      40.810  36.009   0.000  0.00  0.00           C+0
HETATM   63  O   UNK     0      39.270  36.009   0.000  0.00  0.00           O+0
HETATM   64  C   UNK     0      41.580  34.676   0.000  0.00  0.00           C+0
HETATM   65  C   UNK     0      40.810  33.342   0.000  0.00  0.00           C+0
HETATM   66  C   UNK     0      41.580  32.008   0.000  0.00  0.00           C+0
HETATM   67  C   UNK     0      40.810  30.675   0.000  0.00  0.00           C+0
HETATM   68  C   UNK     0      41.580  29.341   0.000  0.00  0.00           C+0
HETATM   69  C   UNK     0      40.810  28.007   0.000  0.00  0.00           C+0
HETATM   70  C   UNK     0      41.580  26.674   0.000  0.00  0.00           C+0
HETATM   71  C   UNK     0      40.810  25.340   0.000  0.00  0.00           C+0
HETATM   72  C   UNK     0      41.580  24.006   0.000  0.00  0.00           C+0
HETATM   73  C   UNK     0      40.810  22.673   0.000  0.00  0.00           C+0
HETATM   74  C   UNK     0      41.580  21.339   0.000  0.00  0.00           C+0
HETATM   75  C   UNK     0      40.810  20.005   0.000  0.00  0.00           C+0
HETATM   76  C   UNK     0      39.270  20.005   0.000  0.00  0.00           C+0
HETATM   77  C   UNK     0      38.500  18.672   0.000  0.00  0.00           C+0
HETATM   78  C   UNK     0      36.960  18.672   0.000  0.00  0.00           C+0
HETATM   79  C   UNK     0      36.190  17.338   0.000  0.00  0.00           C+0
HETATM   80  C   UNK     0      34.650  17.338   0.000  0.00  0.00           C+0
HETATM   81  O   UNK     0      27.720  29.341   0.000  0.00  0.00           O+0
HETATM   82  C   UNK     0      26.950  28.007   0.000  0.00  0.00           C+0
HETATM   83  O   UNK     0      25.410  28.007   0.000  0.00  0.00           O+0
HETATM   84  C   UNK     0      27.720  26.674   0.000  0.00  0.00           C+0
HETATM   85  C   UNK     0      26.950  25.340   0.000  0.00  0.00           C+0
HETATM   86  C   UNK     0      27.720  24.006   0.000  0.00  0.00           C+0
HETATM   87  C   UNK     0      26.950  22.673   0.000  0.00  0.00           C+0
HETATM   88  C   UNK     0      27.720  21.339   0.000  0.00  0.00           C+0
HETATM   89  C   UNK     0      26.950  20.005   0.000  0.00  0.00           C+0
HETATM   90  C   UNK     0      27.720  18.672   0.000  0.00  0.00           C+0
HETATM   91  C   UNK     0      26.950  17.338   0.000  0.00  0.00           C+0
HETATM   92  C   UNK     0      27.720  16.004   0.000  0.00  0.00           C+0
HETATM   93  C   UNK     0      26.950  14.671   0.000  0.00  0.00           C+0
HETATM   94  C   UNK     0      25.410  14.671   0.000  0.00  0.00           C+0
HETATM   95  C   UNK     0      24.640  13.337   0.000  0.00  0.00           C+0
HETATM   96  C   UNK     0      23.100  13.337   0.000  0.00  0.00           C+0
HETATM   97  C   UNK     0      22.330  12.003   0.000  0.00  0.00           C+0
HETATM   98  C   UNK     0      20.790  12.003   0.000  0.00  0.00           C+0
HETATM   99  H   UNK     0      28.490  30.675   0.000  0.00  0.00           H+0
HETATM  100  H   UNK     0      42.350  38.677   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   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23   81   99                                             
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26   27   28                                             
CONECT   26   25                                                            
CONECT   27   25                                                            
CONECT   28   25   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   35   36   37                                             
CONECT   35   34                                                            
CONECT   36   34                                                            
CONECT   37   34   38                                                       
CONECT   38   37   39                                                       
CONECT   39   38   40   61  100                                             
CONECT   40   39   41                                                       
CONECT   41   40   42                                                       
CONECT   42   41   43   44                                                  
CONECT   43   42                                                            
CONECT   44   42   45                                                       
CONECT   45   44   46                                                       
CONECT   46   45   47                                                       
CONECT   47   46   48                                                       
CONECT   48   47   49                                                       
CONECT   49   48   50                                                       
CONECT   50   49   51                                                       
CONECT   51   50   52                                                       
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                                                            
CONECT   61   39   62                                                       
CONECT   62   61   63   64                                                  
CONECT   63   62                                                            
CONECT   64   62   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   22   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                                                            
CONECT   99   22                                                            
CONECT  100   39                                                            
MASTER        0    0    0    0    0    0    0    0  100    0  198    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₇₉H₁₄₄O₁₇P₂

Average Mass

1427.9260 Da

Monoisotopic Mass

1426.98788 Da

IUPAC Name

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

Traditional Name

(2R)-2-(hexadec-9-enoyloxy)-3-(octadec-11-enoyloxy)propoxy(2-hydroxy-3-{[hydroxy(2R)-2-(octadec-11-enoyloxy)-3-(octadeca-9,12-dienoyloxy)propoxyphosphoryl]oxy}propoxy)phosphinic 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)CCCCCCCCCC=CCCCCCC)OC(=O)CCCCCCCC=CCCCCCC)OC(=O)CCCCCCCCCC=CCCCCCC

InChI Identifier

InChI=1S/C79H144O17P2/c1-5-9-13-17-21-25-29-33-36-40-43-47-51-55-59-63-76(81)89-69-74(95-78(83)65-61-57-53-49-45-39-32-28-24-20-16-12-8-4)71-93-97(85,86)91-67-73(80)68-92-98(87,88)94-72-75(96-79(84)66-62-58-54-50-46-42-38-35-31-27-23-19-15-11-7-3)70-90-77(82)64-60-56-52-48-44-41-37-34-30-26-22-18-14-10-6-2/h22,25-29,31-32,34,37,73-75,80H,5-21,23-24,30,33,35-36,38-72H2,1-4H3,(H,85,86)(H,87,88)/t73?,74-,75-/m1/s1

InChI Key

BDWGOJJCGDCVGF-LAPMJKMRSA-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	9.09	ALOGPS
logP	24.57	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	79	ChemAxon
Refractivity	403.29 m³·mol⁻¹	ChemAxon
Polarizability	171.19 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

FDB027381

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(18:2(9Z,12Z)/18:1(11Z)/18:1(11Z)/16:1(9Z)) (NP0338974)

MOL for NP0338974 (CL(18:2(9Z,12Z)/18:1(11Z)/18:1(11Z)/16:1(9Z)))

3D MOL for NP0338974 (CL(18:2(9Z,12Z)/18:1(11Z)/18:1(11Z)/16:1(9Z)))

3D SDF for NP0338974 (CL(18:2(9Z,12Z)/18:1(11Z)/18:1(11Z)/16:1(9Z)))

3D-SDF for NP0338974 (CL(18:2(9Z,12Z)/18:1(11Z)/18:1(11Z)/16:1(9Z)))

PDB for NP0338974 (CL(18:2(9Z,12Z)/18:1(11Z)/18:1(11Z)/16:1(9Z)))

3D PDB for NP0338974 (CL(18:2(9Z,12Z)/18:1(11Z)/18:1(11Z)/16:1(9Z)))

SMILES for NP0338974 (CL(18:2(9Z,12Z)/18:1(11Z)/18:1(11Z)/16:1(9Z)))

INCHI for NP0338974 (CL(18:2(9Z,12Z)/18:1(11Z)/18:1(11Z)/16:1(9Z)))

Structure for NP0338974 (CL(18:2(9Z,12Z)/18:1(11Z)/18:1(11Z)/16:1(9Z)))

3D Structure for NP0338974 (CL(18:2(9Z,12Z)/18:1(11Z)/18:1(11Z)/16:1(9Z)))