NP-MRD: Showing NP-Card for CL(18:2(9Z,12Z)/18:1(9Z)/18:1(9Z)/16:0) (NP0338732)

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Record Information

Version

2.0

Created at

2024-09-11 17:22:53 UTC

Updated at

2024-09-11 17:22:53 UTC

NP-MRD ID

NP0338732

Secondary Accession Numbers

None

Natural Product Identification

Common Name

CL(18:2(9Z,12Z)/18:1(9Z)/18:1(9Z)/16:0)

Description

CL(18:2(9Z,12Z)/18:1(9Z)/18:1(9Z)/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(18:2(9Z,12Z)/18:1(9Z)/18:1(9Z)/16:0) Is a cardiolipin (CL). CL(18:2(9Z,12Z)/18:1(9Z)/18:1(9Z)/16:0) Is an extremely weak basic (essentially neutral) compound (based on its pKa). CL(18:2(9Z,12Z)/18:1(9Z)/18:1(9Z)/16:0) And cytidine monophosphate can be biosynthesized from PG(18:2(9Z,12Z)/18:1(9Z)) and CDP-DG(18:1(9Z)/16:0); Which is catalyzed by the enzyme cardiolipin synthase. In humans, CL(18:2(9Z,12Z)/18:1(9Z)/18:1(9Z)/16:0) 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 are a "double" phospholipid because they have four fatty acid tails, instead of the usual two. Cardiolipins (bisphosphatidyl glycerol) are an important component of the inner mitochondrial membrane, where they constitute about 20% of the total lipid.

Structure

MOL SDF PDB SMILES InChI


  Mrv0541 02251200182D          

100 99  0  0  1  0            999 V2000
    3.1322   12.9886    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
    3.4949   14.3707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0752   14.9571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8576   15.7529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4379   16.3392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2203   17.1350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8007   17.7214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5830   18.5171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1634   19.1035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9457   19.8993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5261   20.4856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3085   21.2814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8888   21.8678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6712   22.6636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2515   23.2499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0495   23.0405    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0339   24.0457    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6142   24.6321    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.3966   25.4278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5986   25.6373    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3810   26.4330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9613   27.0194    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5830   26.6425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3654   27.4382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5674   27.6476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3498   28.4434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5518   28.6528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3342   29.4486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5362   29.6580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3186   30.4538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8989   31.0402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6813   31.8359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2616   32.4223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0440   33.2181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6243   33.8045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4067   34.6002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9871   35.1866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7694   35.9824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3498   36.5687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4122   24.4227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6299   23.6269    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4278   23.4175    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    8.2184   22.6195    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6372   24.2154    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2258   23.2080    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4434   22.4123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2414   22.2029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8218   22.7892    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4590   21.4071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2570   21.1977    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4747   20.4019    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   10.6789   20.1843    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2704   20.6195    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6923   19.6061    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.4903   19.3967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7079   18.6009    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.5059   18.3915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7235   17.5957    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5215   17.3863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1018   17.9727    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.7391   16.5905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5371   16.3811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7547   15.5853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5527   15.3759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7703   14.5801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5683   14.3707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7859   13.5749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5839   13.3655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8016   12.5698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5995   12.3603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1799   12.9467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9779   12.7373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5582   13.3237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.3562   13.1142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9365   13.7006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.7345   13.4912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.3149   14.0775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1276   18.0145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3296   18.2240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1119   19.0197    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7492   17.6376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9512   17.8470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3709   17.2607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5729   17.4701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9926   16.8837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1946   17.0931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6142   16.5068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8163   16.7162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2359   16.1298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4535   15.3340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8732   14.7477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0908   13.9519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5105   13.3655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7281   12.5698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1478   11.9834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3654   11.1876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7850   10.6013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6868   23.7606    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.4555   19.0078    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
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 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
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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
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M  END


  Mrv0541 02251200182D          

100 99  0  0  1  0            999 V2000
    3.1322   12.9886    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
    3.4949   14.3707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0752   14.9571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8576   15.7529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4379   16.3392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2203   17.1350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8007   17.7214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5830   18.5171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1634   19.1035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9457   19.8993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5261   20.4856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3085   21.2814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8888   21.8678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6712   22.6636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2515   23.2499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0495   23.0405    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0339   24.0457    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6142   24.6321    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.3966   25.4278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5986   25.6373    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3810   26.4330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9613   27.0194    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5830   26.6425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3654   27.4382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5674   27.6476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3498   28.4434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5518   28.6528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3342   29.4486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5362   29.6580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3186   30.4538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8989   31.0402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6813   31.8359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2616   32.4223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0440   33.2181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6243   33.8045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4067   34.6002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9871   35.1866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7694   35.9824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3498   36.5687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4122   24.4227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6299   23.6269    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4278   23.4175    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    8.2184   22.6195    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6372   24.2154    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2258   23.2080    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4434   22.4123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2414   22.2029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8218   22.7892    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4590   21.4071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2570   21.1977    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4747   20.4019    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   10.6789   20.1843    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2704   20.6195    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6923   19.6061    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.4903   19.3967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7079   18.6009    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.5059   18.3915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7235   17.5957    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5215   17.3863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1018   17.9727    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.7391   16.5905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5371   16.3811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7547   15.5853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5527   15.3759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7703   14.5801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5683   14.3707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7859   13.5749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5839   13.3655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8016   12.5698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5995   12.3603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1799   12.9467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9779   12.7373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5582   13.3237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.3562   13.1142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9365   13.7006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.7345   13.4912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.3149   14.0775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1276   18.0145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3296   18.2240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1119   19.0197    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7492   17.6376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9512   17.8470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3709   17.2607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5729   17.4701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9926   16.8837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1946   17.0931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6142   16.5068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8163   16.7162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2359   16.1298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4535   15.3340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8732   14.7477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0908   13.9519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5105   13.3655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7281   12.5698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1478   11.9834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3654   11.1876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7850   10.6013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6868   23.7606    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.4555   19.0078    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
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 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
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 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
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 31 30  1  4  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 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
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 19 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 43 45  2  0  0  0  0
 43 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 48 50  1  0  0  0  0
 50 51  1  0  0  0  0
 51 52  1  0  0  0  0
 52 53  1  0  0  0  0
 52 54  2  0  0  0  0
 52 55  1  0  0  0  0
 55 56  1  0  0  0  0
 56 57  1  0  0  0  0
 57 58  1  0  0  0  0
 58 59  1  0  0  0  0
 59 60  1  0  0  0  0
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 62 63  1  0  0  0  0
 63 64  1  0  0  0  0
 64 65  1  0  0  0  0
 65 66  1  0  0  0  0
 66 67  1  0  0  0  0
 67 68  1  0  0  0  0
 69 68  1  4  0  0  0
 69 70  2  0  0  0  0
 70 71  1  0  0  0  0
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 87 88  1  0  0  0  0
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 91 92  1  0  0  0  0
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 95 96  1  0  0  0  0
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 97 98  1  0  0  0  0
 19 99  1  1  0  0  0
 57100  1  6  0  0  0
M  END
> <DATABASE_ID>
NP0338732

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C79H146O17P2/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/h22,26,33-38,73-75,80H,5-21,23-25,27-32,39-72H2,1-4H3,(H,85,86)(H,87,88)/t73?,74-,75-/m1/s1

> <INCHI_KEY>
ANTTZFFJZZAXFT-LAPMJKMRSA-N

> <FORMULA>
C79H146O17P2

> <MOLECULAR_WEIGHT>
1429.9419

> <EXACT_MASS>
1429.00352627

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_AVERAGE_POLARIZABILITY>
172.83691621125888

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
9.08

> <JCHEM_LOGP>
24.932842424666664

> <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>
236.94999999999993

> <JCHEM_REFRACTIVITY>
402.1740999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
80

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.25e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-{[(2R)-2-(hexadecanoyloxy)-3-(octadec-9-enoyloxy)propoxy(hydroxy)phosphoryl]oxy}-2-hydroxypropoxy(2R)-2-(octadec-9-enoyloxy)-3-(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       5.847  24.245   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       6.930  25.340   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       6.524  26.825   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       7.607  27.920   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       7.201  29.405   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       8.284  30.500   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       7.878  31.985   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       8.961  33.080   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       8.555  34.565   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       9.638  35.660   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       9.232  37.145   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      10.315  38.240   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       9.909  39.725   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      10.992  40.820   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      10.586  42.305   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      11.669  43.400   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      13.159  43.009   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0      11.263  44.885   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0      12.347  45.980   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      11.940  47.465   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      10.451  47.856   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0      10.045  49.342   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      11.128  50.436   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       8.555  49.733   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       8.149  51.218   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       6.659  51.609   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       6.253  53.094   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       4.763  53.485   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       4.357  54.971   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       2.868  55.362   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       2.461  56.847   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       3.545  57.942   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       3.138  59.427   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       4.222  60.522   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       3.815  62.007   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       4.899  63.102   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       4.493  64.587   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       5.576  65.682   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       5.170  67.167   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       6.253  68.262   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      13.836  45.589   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0      14.242  44.104   0.000  0.00  0.00           O+0
HETATM   43  P   UNK     0      15.732  43.713   0.000  0.00  0.00           P+0
HETATM   44  O   UNK     0      15.341  42.223   0.000  0.00  0.00           O+0
HETATM   45  O   UNK     0      16.123  45.202   0.000  0.00  0.00           O+0
HETATM   46  O   UNK     0      17.221  43.322   0.000  0.00  0.00           O+0
HETATM   47  C   UNK     0      17.628  41.836   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      19.117  41.445   0.000  0.00  0.00           C+0
HETATM   49  O   UNK     0      20.201  42.540   0.000  0.00  0.00           O+0
HETATM   50  C   UNK     0      19.523  39.960   0.000  0.00  0.00           C+0
HETATM   51  O   UNK     0      21.013  39.569   0.000  0.00  0.00           O+0
HETATM   52  P   UNK     0      21.419  38.084   0.000  0.00  0.00           P+0
HETATM   53  O   UNK     0      19.934  37.677   0.000  0.00  0.00           O+0
HETATM   54  O   UNK     0      22.905  38.490   0.000  0.00  0.00           O+0
HETATM   55  O   UNK     0      21.826  36.598   0.000  0.00  0.00           O+0
HETATM   56  C   UNK     0      23.315  36.207   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0      23.721  34.722   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0      25.211  34.331   0.000  0.00  0.00           C+0
HETATM   59  O   UNK     0      25.617  32.845   0.000  0.00  0.00           O+0
HETATM   60  C   UNK     0      27.107  32.454   0.000  0.00  0.00           C+0
HETATM   61  O   UNK     0      28.190  33.549   0.000  0.00  0.00           O+0
HETATM   62  C   UNK     0      27.513  30.969   0.000  0.00  0.00           C+0
HETATM   63  C   UNK     0      29.003  30.578   0.000  0.00  0.00           C+0
HETATM   64  C   UNK     0      29.409  29.093   0.000  0.00  0.00           C+0
HETATM   65  C   UNK     0      30.898  28.702   0.000  0.00  0.00           C+0
HETATM   66  C   UNK     0      31.305  27.216   0.000  0.00  0.00           C+0
HETATM   67  C   UNK     0      32.794  26.825   0.000  0.00  0.00           C+0
HETATM   68  C   UNK     0      33.200  25.340   0.000  0.00  0.00           C+0
HETATM   69  C   UNK     0      34.690  24.949   0.000  0.00  0.00           C+0
HETATM   70  C   UNK     0      35.096  23.464   0.000  0.00  0.00           C+0
HETATM   71  C   UNK     0      36.586  23.073   0.000  0.00  0.00           C+0
HETATM   72  C   UNK     0      37.669  24.167   0.000  0.00  0.00           C+0
HETATM   73  C   UNK     0      39.159  23.776   0.000  0.00  0.00           C+0
HETATM   74  C   UNK     0      40.242  24.871   0.000  0.00  0.00           C+0
HETATM   75  C   UNK     0      41.732  24.480   0.000  0.00  0.00           C+0
HETATM   76  C   UNK     0      42.815  25.574   0.000  0.00  0.00           C+0
HETATM   77  C   UNK     0      44.304  25.184   0.000  0.00  0.00           C+0
HETATM   78  C   UNK     0      45.388  26.278   0.000  0.00  0.00           C+0
HETATM   79  O   UNK     0      22.638  33.627   0.000  0.00  0.00           O+0
HETATM   80  C   UNK     0      21.149  34.018   0.000  0.00  0.00           C+0
HETATM   81  O   UNK     0      20.742  35.503   0.000  0.00  0.00           O+0
HETATM   82  C   UNK     0      20.065  32.924   0.000  0.00  0.00           C+0
HETATM   83  C   UNK     0      18.576  33.314   0.000  0.00  0.00           C+0
HETATM   84  C   UNK     0      17.492  32.220   0.000  0.00  0.00           C+0
HETATM   85  C   UNK     0      16.003  32.611   0.000  0.00  0.00           C+0
HETATM   86  C   UNK     0      14.920  31.516   0.000  0.00  0.00           C+0
HETATM   87  C   UNK     0      13.430  31.907   0.000  0.00  0.00           C+0
HETATM   88  C   UNK     0      12.347  30.813   0.000  0.00  0.00           C+0
HETATM   89  C   UNK     0      10.857  31.204   0.000  0.00  0.00           C+0
HETATM   90  C   UNK     0       9.774  30.109   0.000  0.00  0.00           C+0
HETATM   91  C   UNK     0      10.180  28.623   0.000  0.00  0.00           C+0
HETATM   92  C   UNK     0       9.097  27.529   0.000  0.00  0.00           C+0
HETATM   93  C   UNK     0       9.503  26.044   0.000  0.00  0.00           C+0
HETATM   94  C   UNK     0       8.420  24.949   0.000  0.00  0.00           C+0
HETATM   95  C   UNK     0       8.826  23.464   0.000  0.00  0.00           C+0
HETATM   96  C   UNK     0       7.743  22.369   0.000  0.00  0.00           C+0
HETATM   97  C   UNK     0       8.149  20.884   0.000  0.00  0.00           C+0
HETATM   98  C   UNK     0       7.065  19.789   0.000  0.00  0.00           C+0
HETATM   99  H   UNK     0      12.482  44.353   0.000  0.00  0.00           H+0
HETATM  100  H   UNK     0      25.117  35.481   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   99                                             
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   79  100                                             
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                                                            
CONECT   79   57   80                                                       
CONECT   80   79   81   82                                                  
CONECT   81   80                                                            
CONECT   82   80   83                                                       
CONECT   83   82   84                                                       
CONECT   84   83   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   19                                                            
CONECT  100   57                                                            
MASTER        0    0    0    0    0    0    0    0  100    0  198    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₇₉H₁₄₆O₁₇P₂

Average Mass

1429.9419 Da

Monoisotopic Mass

1429.00353 Da

IUPAC Name

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

Traditional Name

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

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C79H146O17P2/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/h22,26,33-38,73-75,80H,5-21,23-25,27-32,39-72H2,1-4H3,(H,85,86)(H,87,88)/t73?,74-,75-/m1/s1

InChI Key

ANTTZFFJZZAXFT-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	9.08	ALOGPS
logP	24.93	ChemAxon
logS	-7.3	ALOGPS
pKa (Strongest Acidic)	1.59	ChemAxon
pKa (Strongest Basic)	-3.4	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	236.95 Å²	ChemAxon
Rotatable Bond Count	80	ChemAxon
Refractivity	402.17 m³·mol⁻¹	ChemAxon
Polarizability	172.84 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

FDB027386

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(9Z)/18:1(9Z)/16:0) (NP0338732)

MOL for NP0338732 (CL(18:2(9Z,12Z)/18:1(9Z)/18:1(9Z)/16:0))

3D MOL for NP0338732 (CL(18:2(9Z,12Z)/18:1(9Z)/18:1(9Z)/16:0))

3D SDF for NP0338732 (CL(18:2(9Z,12Z)/18:1(9Z)/18:1(9Z)/16:0))

3D-SDF for NP0338732 (CL(18:2(9Z,12Z)/18:1(9Z)/18:1(9Z)/16:0))

PDB for NP0338732 (CL(18:2(9Z,12Z)/18:1(9Z)/18:1(9Z)/16:0))

3D PDB for NP0338732 (CL(18:2(9Z,12Z)/18:1(9Z)/18:1(9Z)/16:0))

SMILES for NP0338732 (CL(18:2(9Z,12Z)/18:1(9Z)/18:1(9Z)/16:0))

INCHI for NP0338732 (CL(18:2(9Z,12Z)/18:1(9Z)/18:1(9Z)/16:0))

Structure for NP0338732 (CL(18:2(9Z,12Z)/18:1(9Z)/18:1(9Z)/16:0))

3D Structure for NP0338732 (CL(18:2(9Z,12Z)/18:1(9Z)/18:1(9Z)/16:0))