NP-MRD: Showing NP-Card for CL(20:4(8Z,11Z,14Z,17Z)/20:4(8Z,11Z,14Z,17Z)/18:1(11Z)/18:1(11Z)) (NP0338986)

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Record Information

Version

2.0

Created at

2024-09-11 19:06:40 UTC

Updated at

2024-09-11 19:06:41 UTC

NP-MRD ID

NP0338986

Secondary Accession Numbers

None

Natural Product Identification

Common Name

CL(20:4(8Z,11Z,14Z,17Z)/20:4(8Z,11Z,14Z,17Z)/18:1(11Z)/18:1(11Z))

Description

CL(20:4(8Z,11Z,14Z,17Z)/20:4(8Z,11Z,14Z,17Z)/18:1(11Z)/18:1(11Z)) belongs to the class of organic compounds known as cardiolipins. These are glycerophospholipids in which the O1 and O3 oxygen atoms of the central glycerol moiety are each linked to one 1,2-diacylglycerol chain. Their general formula is OC(COP(O)(=O)OC[C@@H](CO[R1])O[R2])COP(O)(=O)OC[C@@H](CO[R3])O[R4], where R1-R4 are four fatty acyl chains. CL(20:4(8Z,11Z,14Z,17Z)/20:4(8Z,11Z,14Z,17Z)/18:1(11Z)/18:1(11Z)) is an extremely weak basic (essentially neutral) compound (based on its pKa). CL(20:4(8Z,11Z,14Z,17Z)/20:4(8Z,11Z,14Z,17Z)/18:1(11Z)/18:1(11Z)) and cytidine monophosphate can be biosynthesized from PG(20:4(8Z,11Z,14Z,17Z)/20:4(8Z,11Z,14Z,17Z)) and CDP-DG(18:1(11Z)/18:1(11Z)); which is catalyzed by the enzyme cardiolipin synthase. In humans, CL(20:4(8Z,11Z,14Z,17Z)/20:4(8Z,11Z,14Z,17Z)/18:1(11Z)/18:1(11Z)) is involved in cardiolipin biosynthesis. Cardiolipins are a "double" phospholipid because they have four fatty acid tails, instead of the usual two. CL(20:4(8Z,11Z,14Z,17Z)/20:4(8Z,11Z,14Z,17Z)/18:1(11Z)/18:1(11Z)) 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. 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.

Structure

MOL SDF PDB SMILES InChI


  Mrv0541 02251207302D          

106105  0  0  1  0            999 V2000
   13.3698   11.8440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0842   11.4315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7987   11.8440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5132   11.4315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2276   11.8440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9421   11.4315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6566   11.8440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3711   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
   19.8000   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
   21.2289   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
   22.6579   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
   24.0868   11.4315    0.0000 C   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
   25.5158   11.4315    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
   26.2302   11.8440    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.9447   11.4315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.6592   11.8440    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   28.3737   11.4315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.0881   11.8440    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   29.8026   11.4315    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   29.3901   10.7171    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   30.2151   12.1460    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   30.5171   11.0190    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   31.2315   11.4315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.9460   11.0190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.9460   10.1940    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   32.6605   11.4315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.3749   11.0190    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   34.0894   11.4315    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   34.5019   10.7171    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   33.6769   12.1460    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   34.8039   11.8440    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   35.5184   11.4315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.2328   11.8440    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   36.9473   11.4315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.6618   11.8440    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
   38.3762   10.6065    0.0000 O   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
   44.8065   14.3190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   44.8065   15.1440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   44.0920   15.5565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   43.3775   15.1440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   42.6631   15.5565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   41.9486   15.1440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   41.9486   14.3190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.2328   12.6690    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   35.5184   13.0815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.8039   12.6690    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   35.5184   13.9065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.8039   14.3190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.8039   15.1440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.0894   15.5565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.0894   16.3815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.3749   16.7940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.3749   17.6190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.6605   18.0315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.6605   18.8565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.3749   19.2690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.0894   18.8565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.0894   18.0315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.8039   17.6190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.5184   18.0315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.2328   17.6190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.9473   18.0315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.9473   18.8565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.6618   19.2690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.6618   20.0940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.6592   12.6690    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   28.3737   13.0815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.0881   12.6690    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   28.3737   13.9065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.0881   14.3190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.0881   15.1440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.8026   15.5565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.8026   16.3815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.5171   16.7940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.5171   17.6190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.2315   18.0315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.2315   18.8565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.9460   19.2690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.9460   20.0940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.6605   20.5065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.3749   20.0940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.0894   20.5065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.8039   20.0940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.5184   20.5065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.2328   20.0940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.3737   12.2565    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   36.9473   12.2565    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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 13 14  1  0  0  0  0
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M  END


  Mrv0541 02251207302D          

106105  0  0  1  0            999 V2000
   13.3698   11.8440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0842   11.4315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7987   11.8440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5132   11.4315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2276   11.8440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9421   11.4315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6566   11.8440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3711   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
   19.8000   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
   21.2289   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
   22.6579   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
   24.0868   11.4315    0.0000 C   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
   25.5158   11.4315    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
   26.2302   11.8440    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.9447   11.4315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.6592   11.8440    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   28.3737   11.4315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.0881   11.8440    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   29.8026   11.4315    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   29.3901   10.7171    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   30.2151   12.1460    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   30.5171   11.0190    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   31.2315   11.4315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.9460   11.0190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.9460   10.1940    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   32.6605   11.4315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.3749   11.0190    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   34.0894   11.4315    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   34.5019   10.7171    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   33.6769   12.1460    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   34.8039   11.8440    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   35.5184   11.4315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.2328   11.8440    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   36.9473   11.4315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.6618   11.8440    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
   38.3762   10.6065    0.0000 O   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
   44.8065   14.3190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   44.8065   15.1440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   44.0920   15.5565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   43.3775   15.1440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   42.6631   15.5565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   41.9486   15.1440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   41.9486   14.3190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.2328   12.6690    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   35.5184   13.0815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.8039   12.6690    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   35.5184   13.9065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.8039   14.3190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.8039   15.1440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.0894   15.5565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.0894   16.3815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.3749   16.7940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.3749   17.6190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.6605   18.0315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.6605   18.8565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.3749   19.2690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.0894   18.8565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.0894   18.0315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.8039   17.6190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.5184   18.0315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.2328   17.6190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.9473   18.0315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.9473   18.8565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.6618   19.2690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.6618   20.0940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.6592   12.6690    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   28.3737   13.0815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.0881   12.6690    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   28.3737   13.9065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.0881   14.3190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.0881   15.1440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.8026   15.5565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.8026   16.3815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.5171   16.7940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.5171   17.6190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.2315   18.0315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.2315   18.8565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.9460   19.2690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.9460   20.0940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.6605   20.5065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.3749   20.0940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.0894   20.5065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.8039   20.0940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.5184   20.5065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.2328   20.0940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.3737   12.2565    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   36.9473   12.2565    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  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  2  0  0  0  0
 25 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 32 33  1  0  0  0  0
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 34 35  1  0  0  0  0
 34 36  2  0  0  0  0
 34 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  2  0  0  0  0
 42 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 50 49  1  4  0  0  0
 50 51  2  0  0  0  0
 51 52  1  0  0  0  0
 53 52  1  4  0  0  0
 53 54  2  0  0  0  0
 54 55  1  0  0  0  0
 56 55  1  4  0  0  0
 56 57  2  0  0  0  0
 57 58  1  0  0  0  0
 59 58  1  4  0  0  0
 59 60  2  0  0  0  0
 60 61  1  0  0  0  0
 61 62  1  0  0  0  0
 39 63  1  6  0  0  0
 63 64  1  0  0  0  0
 64 65  2  0  0  0  0
 64 66  1  0  0  0  0
 66 67  1  0  0  0  0
 67 68  1  0  0  0  0
 68 69  1  0  0  0  0
 69 70  1  0  0  0  0
 70 71  1  0  0  0  0
 72 71  1  4  0  0  0
 72 73  2  0  0  0  0
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 75 74  1  4  0  0  0
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 76 77  1  0  0  0  0
 78 77  1  4  0  0  0
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 93 94  1  0  0  0  0
 94 95  1  0  0  0  0
 95 96  1  0  0  0  0
 97 96  1  4  0  0  0
 97 98  2  0  0  0  0
 98 99  1  0  0  0  0
 99100  1  0  0  0  0
100101  1  0  0  0  0
101102  1  0  0  0  0
102103  1  0  0  0  0
103104  1  0  0  0  0
 22105  1  6  0  0  0
 39106  1  1  0  0  0
M  END
> <DATABASE_ID>
NP0338986

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C85H146O17P2/c1-5-9-13-17-21-25-29-33-37-39-43-46-50-54-58-62-66-70-83(88)96-76-81(102-85(90)72-68-64-60-56-52-48-44-40-38-34-30-26-22-18-14-10-6-2)78-100-104(93,94)98-74-79(86)73-97-103(91,92)99-77-80(101-84(89)71-67-63-59-55-51-47-42-36-32-28-24-20-16-12-8-4)75-95-82(87)69-65-61-57-53-49-45-41-35-31-27-23-19-15-11-7-3/h9-10,13-14,21-22,25-28,31-34,37-38,43-44,46,48,79-81,86H,5-8,11-12,15-20,23-24,29-30,35-36,39-42,45,47,49-78H2,1-4H3,(H,91,92)(H,93,94)/t79?,80-,81-/m1/s1

> <INCHI_KEY>
QLESSANZJOCNAL-NYTMHASESA-N

> <FORMULA>
C85H146O17P2

> <MOLECULAR_WEIGHT>
1502.0061

> <EXACT_MASS>
1501.00352627

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_AVERAGE_POLARIZABILITY>
179.56167689913062

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(2R)-2,3-bis(icosa-8,11,14,17-tetraenoyloxy)propoxy][3-({[(2R)-2,3-bis(octadec-11-enoyloxy)propoxy](hydroxy)phosphoryl}oxy)-2-hydroxypropoxy]phosphinic acid

> <ALOGPS_LOGP>
9.22

> <JCHEM_LOGP>
25.428724474666666

> <ALOGPS_LOGS>
-7.27

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
2.191804358217231

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.589737614322373

> <JCHEM_PKA_STRONGEST_BASIC>
-3.4105029523385797

> <JCHEM_POLAR_SURFACE_AREA>
236.94999999999996

> <JCHEM_REFRACTIVITY>
436.47969999999964

> <JCHEM_ROTATABLE_BOND_COUNT>
80

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.13e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-2,3-bis(icosa-8,11,14,17-tetraenoyloxy)propoxy(3-{[(2R)-2,3-bis(octadec-11-enoyloxy)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      24.957  22.109   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      26.291  21.339   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      27.624  22.109   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      28.958  21.339   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      30.292  22.109   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      31.625  21.339   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      32.959  22.109   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      34.293  21.339   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      35.626  22.109   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      36.960  21.339   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      38.294  22.109   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      39.627  21.339   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      40.961  22.109   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      42.295  21.339   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      43.628  22.109   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      44.962  21.339   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      46.296  22.109   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      47.629  21.339   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      47.629  19.799   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0      48.963  22.109   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0      50.297  21.339   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      51.631  22.109   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      52.964  21.339   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      54.298  22.109   0.000  0.00  0.00           O+0
HETATM   25  P   UNK     0      55.632  21.339   0.000  0.00  0.00           P+0
HETATM   26  O   UNK     0      54.862  20.005   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0      56.402  22.673   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0      56.965  20.569   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0      58.299  21.339   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      59.633  20.569   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      59.633  19.029   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0      60.966  21.339   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      62.300  20.569   0.000  0.00  0.00           O+0
HETATM   34  P   UNK     0      63.634  21.339   0.000  0.00  0.00           P+0
HETATM   35  O   UNK     0      64.404  20.005   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0      62.864  22.673   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0      64.967  22.109   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0      66.301  21.339   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      67.635  22.109   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      68.968  21.339   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0      70.302  22.109   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0      71.636  21.339   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0      71.636  19.799   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0      72.969  22.109   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      74.303  21.339   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      75.637  22.109   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      76.970  21.339   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      78.304  22.109   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      79.638  21.339   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      80.971  22.109   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      82.305  21.339   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      83.639  22.109   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      83.639  23.649   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      84.973  24.419   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      84.973  25.959   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0      83.639  26.729   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0      83.639  28.269   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0      82.305  29.039   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0      80.971  28.269   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0      79.638  29.039   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0      78.304  28.269   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0      78.304  26.729   0.000  0.00  0.00           C+0
HETATM   63  O   UNK     0      67.635  23.649   0.000  0.00  0.00           O+0
HETATM   64  C   UNK     0      66.301  24.419   0.000  0.00  0.00           C+0
HETATM   65  O   UNK     0      64.967  23.649   0.000  0.00  0.00           O+0
HETATM   66  C   UNK     0      66.301  25.959   0.000  0.00  0.00           C+0
HETATM   67  C   UNK     0      64.967  26.729   0.000  0.00  0.00           C+0
HETATM   68  C   UNK     0      64.967  28.269   0.000  0.00  0.00           C+0
HETATM   69  C   UNK     0      63.634  29.039   0.000  0.00  0.00           C+0
HETATM   70  C   UNK     0      63.634  30.579   0.000  0.00  0.00           C+0
HETATM   71  C   UNK     0      62.300  31.349   0.000  0.00  0.00           C+0
HETATM   72  C   UNK     0      62.300  32.889   0.000  0.00  0.00           C+0
HETATM   73  C   UNK     0      60.966  33.659   0.000  0.00  0.00           C+0
HETATM   74  C   UNK     0      60.966  35.199   0.000  0.00  0.00           C+0
HETATM   75  C   UNK     0      62.300  35.969   0.000  0.00  0.00           C+0
HETATM   76  C   UNK     0      63.634  35.199   0.000  0.00  0.00           C+0
HETATM   77  C   UNK     0      63.634  33.659   0.000  0.00  0.00           C+0
HETATM   78  C   UNK     0      64.967  32.889   0.000  0.00  0.00           C+0
HETATM   79  C   UNK     0      66.301  33.659   0.000  0.00  0.00           C+0
HETATM   80  C   UNK     0      67.635  32.889   0.000  0.00  0.00           C+0
HETATM   81  C   UNK     0      68.968  33.659   0.000  0.00  0.00           C+0
HETATM   82  C   UNK     0      68.968  35.199   0.000  0.00  0.00           C+0
HETATM   83  C   UNK     0      70.302  35.969   0.000  0.00  0.00           C+0
HETATM   84  C   UNK     0      70.302  37.509   0.000  0.00  0.00           C+0
HETATM   85  O   UNK     0      51.631  23.649   0.000  0.00  0.00           O+0
HETATM   86  C   UNK     0      52.964  24.419   0.000  0.00  0.00           C+0
HETATM   87  O   UNK     0      54.298  23.649   0.000  0.00  0.00           O+0
HETATM   88  C   UNK     0      52.964  25.959   0.000  0.00  0.00           C+0
HETATM   89  C   UNK     0      54.298  26.729   0.000  0.00  0.00           C+0
HETATM   90  C   UNK     0      54.298  28.269   0.000  0.00  0.00           C+0
HETATM   91  C   UNK     0      55.632  29.039   0.000  0.00  0.00           C+0
HETATM   92  C   UNK     0      55.632  30.579   0.000  0.00  0.00           C+0
HETATM   93  C   UNK     0      56.965  31.349   0.000  0.00  0.00           C+0
HETATM   94  C   UNK     0      56.965  32.889   0.000  0.00  0.00           C+0
HETATM   95  C   UNK     0      58.299  33.659   0.000  0.00  0.00           C+0
HETATM   96  C   UNK     0      58.299  35.199   0.000  0.00  0.00           C+0
HETATM   97  C   UNK     0      59.633  35.969   0.000  0.00  0.00           C+0
HETATM   98  C   UNK     0      59.633  37.509   0.000  0.00  0.00           C+0
HETATM   99  C   UNK     0      60.966  38.279   0.000  0.00  0.00           C+0
HETATM  100  C   UNK     0      62.300  37.509   0.000  0.00  0.00           C+0
HETATM  101  C   UNK     0      63.634  38.279   0.000  0.00  0.00           C+0
HETATM  102  C   UNK     0      64.967  37.509   0.000  0.00  0.00           C+0
HETATM  103  C   UNK     0      66.301  38.279   0.000  0.00  0.00           C+0
HETATM  104  C   UNK     0      67.635  37.509   0.000  0.00  0.00           C+0
HETATM  105  H   UNK     0      52.964  22.879   0.000  0.00  0.00           H+0
HETATM  106  H   UNK     0      68.968  22.879   0.000  0.00  0.00           H+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23   85  105                                             
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26   27   28                                             
CONECT   26   25                                                            
CONECT   27   25                                                            
CONECT   28   25   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   35   36   37                                             
CONECT   35   34                                                            
CONECT   36   34                                                            
CONECT   37   34   38                                                       
CONECT   38   37   39                                                       
CONECT   39   38   40   63  106                                             
CONECT   40   39   41                                                       
CONECT   41   40   42                                                       
CONECT   42   41   43   44                                                  
CONECT   43   42                                                            
CONECT   44   42   45                                                       
CONECT   45   44   46                                                       
CONECT   46   45   47                                                       
CONECT   47   46   48                                                       
CONECT   48   47   49                                                       
CONECT   49   48   50                                                       
CONECT   50   49   51                                                       
CONECT   51   50   52                                                       
CONECT   52   51   53                                                       
CONECT   53   52   54                                                       
CONECT   54   53   55                                                       
CONECT   55   54   56                                                       
CONECT   56   55   57                                                       
CONECT   57   56   58                                                       
CONECT   58   57   59                                                       
CONECT   59   58   60                                                       
CONECT   60   59   61                                                       
CONECT   61   60   62                                                       
CONECT   62   61                                                            
CONECT   63   39   64                                                       
CONECT   64   63   65   66                                                  
CONECT   65   64                                                            
CONECT   66   64   67                                                       
CONECT   67   66   68                                                       
CONECT   68   67   69                                                       
CONECT   69   68   70                                                       
CONECT   70   69   71                                                       
CONECT   71   70   72                                                       
CONECT   72   71   73                                                       
CONECT   73   72   74                                                       
CONECT   74   73   75                                                       
CONECT   75   74   76                                                       
CONECT   76   75   77                                                       
CONECT   77   76   78                                                       
CONECT   78   77   79                                                       
CONECT   79   78   80                                                       
CONECT   80   79   81                                                       
CONECT   81   80   82                                                       
CONECT   82   81   83                                                       
CONECT   83   82   84                                                       
CONECT   84   83                                                            
CONECT   85   22   86                                                       
CONECT   86   85   87   88                                                  
CONECT   87   86                                                            
CONECT   88   86   89                                                       
CONECT   89   88   90                                                       
CONECT   90   89   91                                                       
CONECT   91   90   92                                                       
CONECT   92   91   93                                                       
CONECT   93   92   94                                                       
CONECT   94   93   95                                                       
CONECT   95   94   96                                                       
CONECT   96   95   97                                                       
CONECT   97   96   98                                                       
CONECT   98   97   99                                                       
CONECT   99   98  100                                                       
CONECT  100   99  101                                                       
CONECT  101  100  102                                                       
CONECT  102  101  103                                                       
CONECT  103  102  104                                                       
CONECT  104  103                                                            
CONECT  105   22                                                            
CONECT  106   39                                                            
MASTER        0    0    0    0    0    0    0    0  106    0  210    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₈₅H₁₄₆O₁₇P₂

Average Mass

1502.0061 Da

Monoisotopic Mass

1501.00353 Da

IUPAC Name

[(2R)-2,3-bis(icosa-8,11,14,17-tetraenoyloxy)propoxy][3-({[(2R)-2,3-bis(octadec-11-enoyloxy)propoxy](hydroxy)phosphoryl}oxy)-2-hydroxypropoxy]phosphinic acid

Traditional Name

(2R)-2,3-bis(icosa-8,11,14,17-tetraenoyloxy)propoxy(3-{[(2R)-2,3-bis(octadec-11-enoyloxy)propoxy(hydroxy)phosphoryl]oxy}-2-hydroxypropoxy)phosphinic acid

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C85H146O17P2/c1-5-9-13-17-21-25-29-33-37-39-43-46-50-54-58-62-66-70-83(88)96-76-81(102-85(90)72-68-64-60-56-52-48-44-40-38-34-30-26-22-18-14-10-6-2)78-100-104(93,94)98-74-79(86)73-97-103(91,92)99-77-80(101-84(89)71-67-63-59-55-51-47-42-36-32-28-24-20-16-12-8-4)75-95-82(87)69-65-61-57-53-49-45-41-35-31-27-23-19-15-11-7-3/h9-10,13-14,21-22,25-28,31-34,37-38,43-44,46,48,79-81,86H,5-8,11-12,15-20,23-24,29-30,35-36,39-42,45,47,49-78H2,1-4H3,(H,91,92)(H,93,94)/t79?,80-,81-/m1/s1

InChI Key

QLESSANZJOCNAL-NYTMHASESA-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	9.22	ALOGPS
logP	25.43	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	436.48 m³·mol⁻¹	ChemAxon
Polarizability	179.56 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

FDB027436

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for CL(20:4(8Z,11Z,14Z,17Z)/20:4(8Z,11Z,14Z,17Z)/18:1(11Z)/18:1(11Z)) (NP0338986)

MOL for NP0338986 (CL(20:4(8Z,11Z,14Z,17Z)/20:4(8Z,11Z,14Z,17Z)/18:1(11Z)/18:1(11Z)))

3D MOL for NP0338986 (CL(20:4(8Z,11Z,14Z,17Z)/20:4(8Z,11Z,14Z,17Z)/18:1(11Z)/18:1(11Z)))

3D SDF for NP0338986 (CL(20:4(8Z,11Z,14Z,17Z)/20:4(8Z,11Z,14Z,17Z)/18:1(11Z)/18:1(11Z)))

3D-SDF for NP0338986 (CL(20:4(8Z,11Z,14Z,17Z)/20:4(8Z,11Z,14Z,17Z)/18:1(11Z)/18:1(11Z)))

PDB for NP0338986 (CL(20:4(8Z,11Z,14Z,17Z)/20:4(8Z,11Z,14Z,17Z)/18:1(11Z)/18:1(11Z)))

3D PDB for NP0338986 (CL(20:4(8Z,11Z,14Z,17Z)/20:4(8Z,11Z,14Z,17Z)/18:1(11Z)/18:1(11Z)))

SMILES for NP0338986 (CL(20:4(8Z,11Z,14Z,17Z)/20:4(8Z,11Z,14Z,17Z)/18:1(11Z)/18:1(11Z)))

INCHI for NP0338986 (CL(20:4(8Z,11Z,14Z,17Z)/20:4(8Z,11Z,14Z,17Z)/18:1(11Z)/18:1(11Z)))

Structure for NP0338986 (CL(20:4(8Z,11Z,14Z,17Z)/20:4(8Z,11Z,14Z,17Z)/18:1(11Z)/18:1(11Z)))

3D Structure for NP0338986 (CL(20:4(8Z,11Z,14Z,17Z)/20:4(8Z,11Z,14Z,17Z)/18:1(11Z)/18:1(11Z)))