NP-MRD: Showing NP-Card for CL(18:2(9Z,12Z)/18:2(9Z,12Z)/18:2(9Z,12Z)/16:1(9Z)) (NP0338785)

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Record Information

Version

2.0

Created at

2024-09-11 17:45:26 UTC

Updated at

2024-09-11 17:45:26 UTC

NP-MRD ID

NP0338785

Secondary Accession Numbers

None

Natural Product Identification

Common Name

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

Description

CL(18:2(9Z,12Z)/18:2(9Z,12Z)/18:2(9Z,12Z)/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)/18:2(9Z,12Z)/18:2(9Z,12Z)/16:1(9Z)) 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)/16:1(9Z)) and cytidine monophosphate can be biosynthesized from PG(18:2(9Z,12Z)/18:2(9Z,12Z)) and CDP-DG(18:2(9Z,12Z)/16:1(9Z)) through the action of the enzyme cardiolipin synthase. In humans, CL(18:2(9Z,12Z)/18:2(9Z,12Z)/18:2(9Z,12Z)/16:1(9Z)) 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. CL(18:2(9Z,12Z)/18:2(9Z,12Z)/18:2(9Z,12Z)/16:1(9Z)) is a cardiolipin (CL). 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 02251202022D          

100 99  0  0  1  0            999 V2000
   21.2289    0.7065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2289    1.5315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9434    1.9440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9434    2.7690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6579    3.1815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6579    4.0065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.3724    4.4190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.3724    5.2440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.0868    5.6565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.0868    6.4815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.8013    6.8940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.8013    7.7190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.5158    8.1315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.5158    8.9565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.2302    9.3690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.2302   10.1940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.5158   10.6065    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.9447   10.6065    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.9447   11.4315    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   26.2302   11.8440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.5158   11.4315    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.8013   11.8440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.8013   12.6690    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.0868   11.4315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.3724   11.8440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6579   11.4315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9434   11.8440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2289   11.4315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5145   11.8440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8000   11.4315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0855   11.8440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0855   12.6690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3711   13.0815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3711   13.9065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0855   14.3190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0855   15.1440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8000   15.5565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8000   16.3815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5145   16.7940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5145   17.6190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.6592   11.8440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.3737   11.4315    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   29.0881   11.8440    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   29.5006   11.1296    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   28.6756   12.5585    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   29.8026   12.2565    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   30.5171   11.8440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.2315   12.2565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.2315   13.0815    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   31.9460   11.8440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.6605   12.2565    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   33.3749   11.8440    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   32.9624   11.1296    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   33.7874   12.5585    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   34.0894   11.4315    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   34.8039   11.8440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.5184   11.4315    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   36.2328   11.8440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.9473   11.4315    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   37.6618   11.8440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.6618   12.6690    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   38.3762   11.4315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.0907   11.8440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.8052   11.4315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.5197   11.8440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   41.2341   11.4315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   41.9486   11.8440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   42.6631   11.4315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   43.3775   11.8440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   44.0920   11.4315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   44.8065   11.8440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   44.8065   12.6690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   45.5210   13.0815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   45.5210   13.9065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   46.2354   14.3190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   46.2354   15.1440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   46.9499   15.5565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   46.9499   16.3815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.5184   10.6065    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   34.8039   10.1940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.0894   10.6065    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   34.8039    9.3690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.0894    8.9565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.0894    8.1315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.3749    7.7190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.3749    6.8940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.6605    6.4815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.6605    5.6565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.9460    5.2440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.9460    4.4190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.2315    4.0065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.2315    3.1815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.9460    2.7690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.9460    1.9440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.6605    1.5315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.6605    0.7065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.3749    0.2940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.3749   -0.5310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.2302   11.0190    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   36.2329   11.0190    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
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 19 18  1  6  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 31 30  1  4  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 34 33  1  4  0  0  0
 34 35  2  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
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 19 99  1  1  0  0  0
 57100  1  6  0  0  0
M  END


  Mrv0541 02251202022D          

100 99  0  0  1  0            999 V2000
   21.2289    0.7065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2289    1.5315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9434    1.9440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9434    2.7690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6579    3.1815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6579    4.0065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.3724    4.4190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.3724    5.2440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.0868    5.6565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.0868    6.4815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.8013    6.8940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.8013    7.7190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.5158    8.1315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.5158    8.9565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.2302    9.3690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.2302   10.1940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.5158   10.6065    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.9447   10.6065    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.9447   11.4315    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   26.2302   11.8440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.5158   11.4315    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.8013   11.8440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.8013   12.6690    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.0868   11.4315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.3724   11.8440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6579   11.4315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9434   11.8440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2289   11.4315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5145   11.8440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8000   11.4315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0855   11.8440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0855   12.6690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3711   13.0815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3711   13.9065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0855   14.3190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0855   15.1440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8000   15.5565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8000   16.3815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5145   16.7940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5145   17.6190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.6592   11.8440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.3737   11.4315    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   29.0881   11.8440    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   29.5006   11.1296    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   28.6756   12.5585    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   29.8026   12.2565    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   30.5171   11.8440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.2315   12.2565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.2315   13.0815    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   31.9460   11.8440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.6605   12.2565    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   33.3749   11.8440    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   32.9624   11.1296    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   33.7874   12.5585    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   34.0894   11.4315    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   34.8039   11.8440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.5184   11.4315    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   36.2328   11.8440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.9473   11.4315    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   37.6618   11.8440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.6618   12.6690    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   38.3762   11.4315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.0907   11.8440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.8052   11.4315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.5197   11.8440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   41.2341   11.4315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   41.9486   11.8440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   42.6631   11.4315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   43.3775   11.8440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   44.0920   11.4315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   44.8065   11.8440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   44.8065   12.6690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   45.5210   13.0815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   45.5210   13.9065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   46.2354   14.3190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   46.2354   15.1440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   46.9499   15.5565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   46.9499   16.3815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.5184   10.6065    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   34.8039   10.1940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.0894   10.6065    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   34.8039    9.3690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.0894    8.9565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.0894    8.1315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.3749    7.7190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.3749    6.8940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.6605    6.4815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.6605    5.6565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.9460    5.2440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.9460    4.4190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.2315    4.0065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.2315    3.1815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.9460    2.7690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.9460    1.9440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.6605    1.5315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.6605    0.7065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.3749    0.2940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.3749   -0.5310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.2302   11.0190    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   36.2329   11.0190    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
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 43 46  1  0  0  0  0
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 51 52  1  0  0  0  0
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 55 56  1  0  0  0  0
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 59 60  1  0  0  0  0
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 65 66  1  0  0  0  0
 66 67  1  0  0  0  0
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 69 68  1  4  0  0  0
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 19 99  1  1  0  0  0
 57100  1  6  0  0  0
M  END
> <DATABASE_ID>
NP0338785

> <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)CCCCCCCC=CCCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C79H140O17P2/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/h21-23,25-28,32-38,73-75,80H,5-20,24,29-31,39-72H2,1-4H3,(H,85,86)(H,87,88)/t73?,74-,75-/m1/s1

> <INCHI_KEY>
BHRHQZTYQPKZKX-LAPMJKMRSA-N

> <FORMULA>
C79H140O17P2

> <MOLECULAR_WEIGHT>
1423.8942

> <EXACT_MASS>
1422.956576078

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_AVERAGE_POLARIZABILITY>
169.87570600051126

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

> <ALOGPS_LOGP>
9.11

> <JCHEM_LOGP>
23.84707745466666

> <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>
405.52389999999974

> <JCHEM_ROTATABLE_BOND_COUNT>
77

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.12e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-2,3-bis(octadeca-9,12-dienoyloxy)propoxy(3-{[(2R)-2-(hexadec-9-enoyloxy)-3-(octadeca-9,12-dienoyloxy)propoxy(hydroxy)phosphoryl]oxy}-2-hydroxypropoxy)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      39.627   1.319   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      39.627   2.859   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      40.961   3.629   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      40.961   5.169   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      42.295   5.939   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      42.295   7.479   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      43.628   8.249   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      43.628   9.789   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      44.962  10.559   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      44.962  12.099   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      46.296  12.869   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      46.296  14.409   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      47.629  15.179   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      47.629  16.719   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      48.963  17.489   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      48.963  19.029   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      47.629  19.799   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0      50.297  19.799   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0      50.297  21.339   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      48.963  22.109   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      47.629  21.339   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0      46.296  22.109   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      46.296  23.649   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0      44.962  21.339   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      43.628  22.109   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      42.295  21.339   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      40.961  22.109   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      39.627  21.339   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      38.294  22.109   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      36.960  21.339   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      35.626  22.109   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      35.626  23.649   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      34.293  24.419   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      34.293  25.959   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      35.626  26.729   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      35.626  28.269   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      36.960  29.039   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      36.960  30.579   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      38.294  31.349   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      38.294  32.889   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      51.631  22.109   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0      52.964  21.339   0.000  0.00  0.00           O+0
HETATM   43  P   UNK     0      54.298  22.109   0.000  0.00  0.00           P+0
HETATM   44  O   UNK     0      55.068  20.775   0.000  0.00  0.00           O+0
HETATM   45  O   UNK     0      53.528  23.443   0.000  0.00  0.00           O+0
HETATM   46  O   UNK     0      55.632  22.879   0.000  0.00  0.00           O+0
HETATM   47  C   UNK     0      56.965  22.109   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      58.299  22.879   0.000  0.00  0.00           C+0
HETATM   49  O   UNK     0      58.299  24.419   0.000  0.00  0.00           O+0
HETATM   50  C   UNK     0      59.633  22.109   0.000  0.00  0.00           C+0
HETATM   51  O   UNK     0      60.966  22.879   0.000  0.00  0.00           O+0
HETATM   52  P   UNK     0      62.300  22.109   0.000  0.00  0.00           P+0
HETATM   53  O   UNK     0      61.530  20.775   0.000  0.00  0.00           O+0
HETATM   54  O   UNK     0      63.070  23.443   0.000  0.00  0.00           O+0
HETATM   55  O   UNK     0      63.634  21.339   0.000  0.00  0.00           O+0
HETATM   56  C   UNK     0      64.967  22.109   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0      66.301  21.339   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0      67.635  22.109   0.000  0.00  0.00           C+0
HETATM   59  O   UNK     0      68.968  21.339   0.000  0.00  0.00           O+0
HETATM   60  C   UNK     0      70.302  22.109   0.000  0.00  0.00           C+0
HETATM   61  O   UNK     0      70.302  23.649   0.000  0.00  0.00           O+0
HETATM   62  C   UNK     0      71.636  21.339   0.000  0.00  0.00           C+0
HETATM   63  C   UNK     0      72.969  22.109   0.000  0.00  0.00           C+0
HETATM   64  C   UNK     0      74.303  21.339   0.000  0.00  0.00           C+0
HETATM   65  C   UNK     0      75.637  22.109   0.000  0.00  0.00           C+0
HETATM   66  C   UNK     0      76.970  21.339   0.000  0.00  0.00           C+0
HETATM   67  C   UNK     0      78.304  22.109   0.000  0.00  0.00           C+0
HETATM   68  C   UNK     0      79.638  21.339   0.000  0.00  0.00           C+0
HETATM   69  C   UNK     0      80.971  22.109   0.000  0.00  0.00           C+0
HETATM   70  C   UNK     0      82.305  21.339   0.000  0.00  0.00           C+0
HETATM   71  C   UNK     0      83.639  22.109   0.000  0.00  0.00           C+0
HETATM   72  C   UNK     0      83.639  23.649   0.000  0.00  0.00           C+0
HETATM   73  C   UNK     0      84.973  24.419   0.000  0.00  0.00           C+0
HETATM   74  C   UNK     0      84.973  25.959   0.000  0.00  0.00           C+0
HETATM   75  C   UNK     0      86.306  26.729   0.000  0.00  0.00           C+0
HETATM   76  C   UNK     0      86.306  28.269   0.000  0.00  0.00           C+0
HETATM   77  C   UNK     0      87.640  29.039   0.000  0.00  0.00           C+0
HETATM   78  C   UNK     0      87.640  30.579   0.000  0.00  0.00           C+0
HETATM   79  O   UNK     0      66.301  19.799   0.000  0.00  0.00           O+0
HETATM   80  C   UNK     0      64.967  19.029   0.000  0.00  0.00           C+0
HETATM   81  O   UNK     0      63.634  19.799   0.000  0.00  0.00           O+0
HETATM   82  C   UNK     0      64.967  17.489   0.000  0.00  0.00           C+0
HETATM   83  C   UNK     0      63.634  16.719   0.000  0.00  0.00           C+0
HETATM   84  C   UNK     0      63.634  15.179   0.000  0.00  0.00           C+0
HETATM   85  C   UNK     0      62.300  14.409   0.000  0.00  0.00           C+0
HETATM   86  C   UNK     0      62.300  12.869   0.000  0.00  0.00           C+0
HETATM   87  C   UNK     0      60.966  12.099   0.000  0.00  0.00           C+0
HETATM   88  C   UNK     0      60.966  10.559   0.000  0.00  0.00           C+0
HETATM   89  C   UNK     0      59.633   9.789   0.000  0.00  0.00           C+0
HETATM   90  C   UNK     0      59.633   8.249   0.000  0.00  0.00           C+0
HETATM   91  C   UNK     0      58.299   7.479   0.000  0.00  0.00           C+0
HETATM   92  C   UNK     0      58.299   5.939   0.000  0.00  0.00           C+0
HETATM   93  C   UNK     0      59.633   5.169   0.000  0.00  0.00           C+0
HETATM   94  C   UNK     0      59.633   3.629   0.000  0.00  0.00           C+0
HETATM   95  C   UNK     0      60.966   2.859   0.000  0.00  0.00           C+0
HETATM   96  C   UNK     0      60.966   1.319   0.000  0.00  0.00           C+0
HETATM   97  C   UNK     0      62.300   0.549   0.000  0.00  0.00           C+0
HETATM   98  C   UNK     0      62.300  -0.991   0.000  0.00  0.00           C+0
HETATM   99  H   UNK     0      48.963  20.569   0.000  0.00  0.00           H+0
HETATM  100  H   UNK     0      67.635  20.569   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

C₇₉H₁₄₀O₁₇P₂

Average Mass

1423.8942 Da

Monoisotopic Mass

1422.95658 Da

IUPAC Name

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

Traditional Name

(2R)-2,3-bis(octadeca-9,12-dienoyloxy)propoxy(3-{[(2R)-2-(hexadec-9-enoyloxy)-3-(octadeca-9,12-dienoyloxy)propoxy(hydroxy)phosphoryl]oxy}-2-hydroxypropoxy)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)CCCCCCCC=CCCCCCC

InChI Identifier

InChI=1S/C79H140O17P2/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/h21-23,25-28,32-38,73-75,80H,5-20,24,29-31,39-72H2,1-4H3,(H,85,86)(H,87,88)/t73?,74-,75-/m1/s1

InChI Key

BHRHQZTYQPKZKX-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	9.11	ALOGPS
logP	23.85	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	77	ChemAxon
Refractivity	405.52 m³·mol⁻¹	ChemAxon
Polarizability	169.88 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

FDB027397

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)/16:1(9Z)) (NP0338785)

MOL for NP0338785 (CL(18:2(9Z,12Z)/18:2(9Z,12Z)/18:2(9Z,12Z)/16:1(9Z)))

3D MOL for NP0338785 (CL(18:2(9Z,12Z)/18:2(9Z,12Z)/18:2(9Z,12Z)/16:1(9Z)))

3D SDF for NP0338785 (CL(18:2(9Z,12Z)/18:2(9Z,12Z)/18:2(9Z,12Z)/16:1(9Z)))

3D-SDF for NP0338785 (CL(18:2(9Z,12Z)/18:2(9Z,12Z)/18:2(9Z,12Z)/16:1(9Z)))

PDB for NP0338785 (CL(18:2(9Z,12Z)/18:2(9Z,12Z)/18:2(9Z,12Z)/16:1(9Z)))

3D PDB for NP0338785 (CL(18:2(9Z,12Z)/18:2(9Z,12Z)/18:2(9Z,12Z)/16:1(9Z)))

SMILES for NP0338785 (CL(18:2(9Z,12Z)/18:2(9Z,12Z)/18:2(9Z,12Z)/16:1(9Z)))

INCHI for NP0338785 (CL(18:2(9Z,12Z)/18:2(9Z,12Z)/18:2(9Z,12Z)/16:1(9Z)))

Structure for NP0338785 (CL(18:2(9Z,12Z)/18:2(9Z,12Z)/18:2(9Z,12Z)/16:1(9Z)))

3D Structure for NP0338785 (CL(18:2(9Z,12Z)/18:2(9Z,12Z)/18:2(9Z,12Z)/16:1(9Z)))