NP-MRD: Showing NP-Card for CL(18:2(9Z,12Z)/18:2(9Z,12Z)/18:2(9Z,12Z)/18:1(11Z)) (NP0338954)

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Record Information

Version

2.0

Created at

2024-09-11 18:55:07 UTC

Updated at

2024-09-11 18:55:07 UTC

NP-MRD ID

NP0338954

Secondary Accession Numbers

None

Natural Product Identification

Common Name

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

Description

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

Structure

MOL SDF PDB SMILES InChI


  Mrv0541 02251206352D          

102101  0  0  1  0            999 V2000
    9.1274   10.3777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3793   11.1633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1856   11.3379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4376   12.1234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2439   12.2980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4959   13.0836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3022   13.2582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5542   14.0437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3605   14.2183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6125   15.0039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4188   15.1785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6708   15.9640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4771   16.1386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7291   16.9242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5354   17.0988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7874   17.8843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5937   18.0589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8457   18.8445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2913   19.4555    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.6520   19.0191    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.9040   19.8046    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   18.3496   20.4157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5433   20.2411    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9890   20.8521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2409   21.6377    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.1826   20.6775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6283   21.2885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8220   21.1139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2676   21.7250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4613   21.5504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9070   22.1614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1007   21.9868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5463   22.5978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7983   23.3834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2439   23.9944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4959   24.7800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3022   24.9546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5542   25.7401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3605   25.9147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.4188   26.8749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6708   27.6604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7103   19.9792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2646   19.3682    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.0709   19.5428    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   21.2455   18.7365    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.8964   20.3491    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.8773   19.7174    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   29.4869   17.7098    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   29.7893   16.3132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.5956   16.4878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.1499   15.8768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.9562   16.0513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.5106   15.4403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.3169   15.6149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.8712   15.0039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.6776   15.1785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.2319   14.5675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.0382   14.7420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.2902   15.5276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   38.1548   16.6623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   20.7686    9.2430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   18.0977   19.6301    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   27.6222   16.5751    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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M  END


  Mrv0541 02251206352D          

102101  0  0  1  0            999 V2000
    9.1274   10.3777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3793   11.1633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1856   11.3379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4376   12.1234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2439   12.2980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4959   13.0836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3022   13.2582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5542   14.0437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3605   14.2183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6125   15.0039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4188   15.1785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.6708   27.6604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7103   19.9792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2646   19.3682    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.0709   19.5428    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   21.2455   18.7365    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.8964   20.3491    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.8773   19.7174    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.4316   19.1064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2379   19.2809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4899   20.0665    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.7923   18.6699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.5986   18.8445    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.1529   18.2335    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   24.5419   17.6791    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.7639   18.7878    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.7073   17.6225    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.5136   17.7971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.0679   17.1861    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   27.8743   17.3606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.4286   16.7496    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   29.2349   16.9242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.4869   17.7098    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   29.7893   16.3132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.5956   16.4878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.1499   15.8768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.9562   16.0513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.5106   15.4403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.3169   15.6149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.8712   15.0039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.6776   15.1785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.2319   14.5675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.0382   14.7420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.2902   15.5276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.0965   15.7022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.3485   16.4878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.1548   16.6623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.4068   17.4479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.2131   17.6225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.4651   18.4081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.8160   16.4005    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.0096   16.2259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.4553   16.8369    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.7577   15.4403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.9514   15.2657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.6994   14.4802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.8931   14.3056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.6411   13.5200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8348   13.3454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.5828   12.5599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7765   12.3853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5245   11.5997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7182   11.4251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4662   10.6396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.0205   10.0286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7686    9.2430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3229    8.6320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.0709    7.8464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6253    7.2354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3733    6.4498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0977   19.6301    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   27.6222   16.5751    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
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 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
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 18 20  1  0  0  0  0
 21 20  1  6  0  0  0
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 23 24  1  0  0  0  0
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 28 29  1  0  0  0  0
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 31 32  1  0  0  0  0
 33 32  1  4  0  0  0
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 34 35  1  0  0  0  0
 36 35  1  4  0  0  0
 36 37  2  0  0  0  0
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 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
 21 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 45 47  2  0  0  0  0
 45 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
 50 52  1  0  0  0  0
 52 53  1  0  0  0  0
 53 54  1  0  0  0  0
 54 55  1  0  0  0  0
 54 56  2  0  0  0  0
 54 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
 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
 71 70  1  4  0  0  0
 71 72  2  0  0  0  0
 72 73  1  0  0  0  0
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 87 88  1  0  0  0  0
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 91 90  1  4  0  0  0
 91 92  2  0  0  0  0
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 94 95  2  0  0  0  0
 95 96  1  0  0  0  0
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 97 98  1  0  0  0  0
 98 99  1  0  0  0  0
 99100  1  0  0  0  0
 21101  1  1  0  0  0
 59102  1  6  0  0  0
M  END
> <DATABASE_ID>
NP0338954

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

> <INCHI_IDENTIFIER>
InChI=1S/C81H144O17P2/c1-5-9-13-17-21-25-29-33-37-41-45-49-53-57-61-65-78(83)91-71-76(97-80(85)67-63-59-55-51-47-43-39-35-31-27-23-19-15-11-7-3)73-95-99(87,88)93-69-75(82)70-94-100(89,90)96-74-77(98-81(86)68-64-60-56-52-48-44-40-36-32-28-24-20-16-12-8-4)72-92-79(84)66-62-58-54-50-46-42-38-34-30-26-22-18-14-10-6-2/h21-23,25-28,32-35,37-39,75-77,82H,5-20,24,29-31,36,40-74H2,1-4H3,(H,87,88)(H,89,90)/t75?,76-,77-/m1/s1

> <INCHI_KEY>
YIWPJZWENWWTFX-GXYAQEMJSA-N

> <FORMULA>
C81H144O17P2

> <MOLECULAR_WEIGHT>
1451.9474

> <EXACT_MASS>
1450.987876206

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_AVERAGE_POLARIZABILITY>
175.0457914816531

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
9.24

> <JCHEM_LOGP>
24.736214784666657

> <ALOGPS_LOGS>
-7.29

> <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>
414.72589999999974

> <JCHEM_ROTATABLE_BOND_COUNT>
79

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.42e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-2,3-bis(octadeca-9,12-dienoyloxy)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      17.038  19.372   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      17.508  20.838   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      19.013  21.164   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      19.484  22.630   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      20.989  22.956   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      21.459  24.423   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      22.964  24.749   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      23.435  26.215   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      24.940  26.541   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      25.410  28.007   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      26.915  28.333   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      27.385  29.799   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      28.891  30.125   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      29.361  31.592   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      30.866  31.918   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      31.336  33.384   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      32.842  33.710   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      33.312  35.176   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      32.277  36.317   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0      34.817  35.502   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0      35.287  36.969   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      34.253  38.109   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      32.747  37.783   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0      31.713  38.924   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      32.183  40.390   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0      30.208  38.598   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      29.173  39.739   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      27.668  39.413   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      26.633  40.553   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      25.128  40.227   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      24.093  41.368   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      22.588  41.042   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      21.553  42.183   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      22.023  43.649   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      20.989  44.790   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      21.459  46.256   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      22.964  46.582   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      23.435  48.048   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      24.940  48.374   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      25.410  49.841   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      26.915  50.166   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      27.385  51.633   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      36.793  37.295   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0      37.827  36.154   0.000  0.00  0.00           O+0
HETATM   45  P   UNK     0      39.332  36.480   0.000  0.00  0.00           P+0
HETATM   46  O   UNK     0      39.658  34.975   0.000  0.00  0.00           O+0
HETATM   47  O   UNK     0      39.007  37.985   0.000  0.00  0.00           O+0
HETATM   48  O   UNK     0      40.838  36.806   0.000  0.00  0.00           O+0
HETATM   49  C   UNK     0      41.872  35.665   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      43.377  35.991   0.000  0.00  0.00           C+0
HETATM   51  O   UNK     0      43.848  37.457   0.000  0.00  0.00           O+0
HETATM   52  C   UNK     0      44.412  34.850   0.000  0.00  0.00           C+0
HETATM   53  O   UNK     0      45.917  35.176   0.000  0.00  0.00           O+0
HETATM   54  P   UNK     0      46.952  34.036   0.000  0.00  0.00           P+0
HETATM   55  O   UNK     0      45.812  33.001   0.000  0.00  0.00           O+0
HETATM   56  O   UNK     0      48.093  35.071   0.000  0.00  0.00           O+0
HETATM   57  O   UNK     0      47.987  32.895   0.000  0.00  0.00           O+0
HETATM   58  C   UNK     0      49.492  33.221   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0      50.527  32.081   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0      52.032  32.406   0.000  0.00  0.00           C+0
HETATM   61  O   UNK     0      53.067  31.266   0.000  0.00  0.00           O+0
HETATM   62  C   UNK     0      54.572  31.592   0.000  0.00  0.00           C+0
HETATM   63  O   UNK     0      55.042  33.058   0.000  0.00  0.00           O+0
HETATM   64  C   UNK     0      55.607  30.451   0.000  0.00  0.00           C+0
HETATM   65  C   UNK     0      57.112  30.777   0.000  0.00  0.00           C+0
HETATM   66  C   UNK     0      58.146  29.637   0.000  0.00  0.00           C+0
HETATM   67  C   UNK     0      59.652  29.962   0.000  0.00  0.00           C+0
HETATM   68  C   UNK     0      60.686  28.822   0.000  0.00  0.00           C+0
HETATM   69  C   UNK     0      62.192  29.148   0.000  0.00  0.00           C+0
HETATM   70  C   UNK     0      63.226  28.007   0.000  0.00  0.00           C+0
HETATM   71  C   UNK     0      64.732  28.333   0.000  0.00  0.00           C+0
HETATM   72  C   UNK     0      65.766  27.193   0.000  0.00  0.00           C+0
HETATM   73  C   UNK     0      67.271  27.518   0.000  0.00  0.00           C+0
HETATM   74  C   UNK     0      67.742  28.985   0.000  0.00  0.00           C+0
HETATM   75  C   UNK     0      69.247  29.311   0.000  0.00  0.00           C+0
HETATM   76  C   UNK     0      69.717  30.777   0.000  0.00  0.00           C+0
HETATM   77  C   UNK     0      71.222  31.103   0.000  0.00  0.00           C+0
HETATM   78  C   UNK     0      71.693  32.569   0.000  0.00  0.00           C+0
HETATM   79  C   UNK     0      73.198  32.895   0.000  0.00  0.00           C+0
HETATM   80  C   UNK     0      73.668  34.362   0.000  0.00  0.00           C+0
HETATM   81  O   UNK     0      50.057  30.614   0.000  0.00  0.00           O+0
HETATM   82  C   UNK     0      48.551  30.288   0.000  0.00  0.00           C+0
HETATM   83  O   UNK     0      47.517  31.429   0.000  0.00  0.00           O+0
HETATM   84  C   UNK     0      48.081  28.822   0.000  0.00  0.00           C+0
HETATM   85  C   UNK     0      46.576  28.496   0.000  0.00  0.00           C+0
HETATM   86  C   UNK     0      46.106  27.030   0.000  0.00  0.00           C+0
HETATM   87  C   UNK     0      44.600  26.704   0.000  0.00  0.00           C+0
HETATM   88  C   UNK     0      44.130  25.237   0.000  0.00  0.00           C+0
HETATM   89  C   UNK     0      42.625  24.911   0.000  0.00  0.00           C+0
HETATM   90  C   UNK     0      42.155  23.445   0.000  0.00  0.00           C+0
HETATM   91  C   UNK     0      40.649  23.119   0.000  0.00  0.00           C+0
HETATM   92  C   UNK     0      40.179  21.653   0.000  0.00  0.00           C+0
HETATM   93  C   UNK     0      38.674  21.327   0.000  0.00  0.00           C+0
HETATM   94  C   UNK     0      38.204  19.861   0.000  0.00  0.00           C+0
HETATM   95  C   UNK     0      39.238  18.720   0.000  0.00  0.00           C+0
HETATM   96  C   UNK     0      38.768  17.254   0.000  0.00  0.00           C+0
HETATM   97  C   UNK     0      39.803  16.113   0.000  0.00  0.00           C+0
HETATM   98  C   UNK     0      39.332  14.647   0.000  0.00  0.00           C+0
HETATM   99  C   UNK     0      40.367  13.506   0.000  0.00  0.00           C+0
HETATM  100  C   UNK     0      39.897  12.040   0.000  0.00  0.00           C+0
HETATM  101  H   UNK     0      33.782  36.643   0.000  0.00  0.00           H+0
HETATM  102  H   UNK     0      51.561  30.940   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   43  101                                             
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24   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   41                                                       
CONECT   41   40   42                                                       
CONECT   42   41                                                            
CONECT   43   21   44                                                       
CONECT   44   43   45                                                       
CONECT   45   44   46   47   48                                             
CONECT   46   45                                                            
CONECT   47   45                                                            
CONECT   48   45   49                                                       
CONECT   49   48   50                                                       
CONECT   50   49   51   52                                                  
CONECT   51   50                                                            
CONECT   52   50   53                                                       
CONECT   53   52   54                                                       
CONECT   54   53   55   56   57                                             
CONECT   55   54                                                            
CONECT   56   54                                                            
CONECT   57   54   58                                                       
CONECT   58   57   59                                                       
CONECT   59   58   60   81  102                                             
CONECT   60   59   61                                                       
CONECT   61   60   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   59   82                                                       
CONECT   82   81   83   84                                                  
CONECT   83   82                                                            
CONECT   84   82   85                                                       
CONECT   85   84   86                                                       
CONECT   86   85   87                                                       
CONECT   87   86   88                                                       
CONECT   88   87   89                                                       
CONECT   89   88   90                                                       
CONECT   90   89   91                                                       
CONECT   91   90   92                                                       
CONECT   92   91   93                                                       
CONECT   93   92   94                                                       
CONECT   94   93   95                                                       
CONECT   95   94   96                                                       
CONECT   96   95   97                                                       
CONECT   97   96   98                                                       
CONECT   98   97   99                                                       
CONECT   99   98  100                                                       
CONECT  100   99                                                            
CONECT  101   21                                                            
CONECT  102   59                                                            
MASTER        0    0    0    0    0    0    0    0  102    0  202    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₈₁H₁₄₄O₁₇P₂

Average Mass

1451.9474 Da

Monoisotopic Mass

1450.98788 Da

IUPAC Name

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

Traditional Name

(2R)-2,3-bis(octadeca-9,12-dienoyloxy)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)CCCCCCCC=CCC=CCCCCC)OC(=O)CCCCCCCC=CCC=CCCCCC)OC(=O)CCCCCCCCCC=CCCCCCC

InChI Identifier

InChI=1S/C81H144O17P2/c1-5-9-13-17-21-25-29-33-37-41-45-49-53-57-61-65-78(83)91-71-76(97-80(85)67-63-59-55-51-47-43-39-35-31-27-23-19-15-11-7-3)73-95-99(87,88)93-69-75(82)70-94-100(89,90)96-74-77(98-81(86)68-64-60-56-52-48-44-40-36-32-28-24-20-16-12-8-4)72-92-79(84)66-62-58-54-50-46-42-38-34-30-26-22-18-14-10-6-2/h21-23,25-28,32-35,37-39,75-77,82H,5-20,24,29-31,36,40-74H2,1-4H3,(H,87,88)(H,89,90)/t75?,76-,77-/m1/s1

InChI Key

YIWPJZWENWWTFX-GXYAQEMJSA-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	9.24	ALOGPS
logP	24.74	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	414.73 m³·mol⁻¹	ChemAxon
Polarizability	175.05 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

FDB027398

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)/18:2(9Z,12Z)/18:2(9Z,12Z)/18:1(11Z)) (NP0338954)

MOL for NP0338954 (CL(18:2(9Z,12Z)/18:2(9Z,12Z)/18:2(9Z,12Z)/18:1(11Z)))

3D MOL for NP0338954 (CL(18:2(9Z,12Z)/18:2(9Z,12Z)/18:2(9Z,12Z)/18:1(11Z)))

3D SDF for NP0338954 (CL(18:2(9Z,12Z)/18:2(9Z,12Z)/18:2(9Z,12Z)/18:1(11Z)))

3D-SDF for NP0338954 (CL(18:2(9Z,12Z)/18:2(9Z,12Z)/18:2(9Z,12Z)/18:1(11Z)))

PDB for NP0338954 (CL(18:2(9Z,12Z)/18:2(9Z,12Z)/18:2(9Z,12Z)/18:1(11Z)))

3D PDB for NP0338954 (CL(18:2(9Z,12Z)/18:2(9Z,12Z)/18:2(9Z,12Z)/18:1(11Z)))

SMILES for NP0338954 (CL(18:2(9Z,12Z)/18:2(9Z,12Z)/18:2(9Z,12Z)/18:1(11Z)))

INCHI for NP0338954 (CL(18:2(9Z,12Z)/18:2(9Z,12Z)/18:2(9Z,12Z)/18:1(11Z)))

Structure for NP0338954 (CL(18:2(9Z,12Z)/18:2(9Z,12Z)/18:2(9Z,12Z)/18:1(11Z)))

3D Structure for NP0338954 (CL(18:2(9Z,12Z)/18:2(9Z,12Z)/18:2(9Z,12Z)/18:1(11Z)))