NP-MRD: Showing NP-Card for CL(20:4(5Z,8Z,11Z,14Z)/20:3(5Z,8Z,11Z)/18:2(9Z,12Z)/18:2(9Z,12Z)) (NP0338829)

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Record Information

Version

2.0

Created at

2024-09-11 18:06:56 UTC

Updated at

2024-09-11 18:06:56 UTC

NP-MRD ID

NP0338829

Secondary Accession Numbers

None

Natural Product Identification

Common Name

CL(20:4(5Z,8Z,11Z,14Z)/20:3(5Z,8Z,11Z)/18:2(9Z,12Z)/18:2(9Z,12Z))

Description

CL(20:4(5Z,8Z,11Z,14Z)/20:3(5Z,8Z,11Z)/18:2(9Z,12Z)/18:2(9Z,12Z)) 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(5Z,8Z,11Z,14Z)/20:3(5Z,8Z,11Z)/18:2(9Z,12Z)/18:2(9Z,12Z)) is an extremely weak basic (essentially neutral) compound (based on its pKa). CL(20:4(5Z,8Z,11Z,14Z)/20:3(5Z,8Z,11Z)/18:2(9Z,12Z)/18:2(9Z,12Z)) and cytidine monophosphate can be biosynthesized from PG(20:4(5Z,8Z,11Z,14Z)/20:3(5Z,8Z,11Z)) and CDP-DG(18:2(9Z,12Z)/18:2(9Z,12Z)); which is mediated by the enzyme cardiolipin synthase. In humans, CL(20:4(5Z,8Z,11Z,14Z)/20:3(5Z,8Z,11Z)/18:2(9Z,12Z)/18:2(9Z,12Z)) 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. Cardiolipins are a "double" phospholipid because they have four fatty acid tails, instead of the usual two. CL(20:4(5Z,8Z,11Z,14Z)/20:3(5Z,8Z,11Z)/18:2(9Z,12Z)/18:2(9Z,12Z)) 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. 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 02251203322D          

106105  0  0  1  0            999 V2000
   11.0862    9.7006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8007    9.2881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8007    8.4631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5151    8.0506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5151    7.2256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2296    6.8131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2296    5.9881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9441    5.5756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9441    4.7506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6586    4.3381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6586    3.5131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3730    3.1006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0875    3.5131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8020    3.1006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5164    3.5131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5164    4.3381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2309    4.7506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2309    5.5756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9454    5.9881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9454    6.8131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2309    7.2256    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.6599    7.2256    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.6599    8.0506    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   18.9454    8.4631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2309    8.0506    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.5164    8.4631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5164    9.2881    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.8020    8.0506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0875    8.4631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0875    9.2881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8020    9.7006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8020   10.5256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0875   10.9381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0875   11.7631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8020   12.1756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8020   13.0006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5164   13.4131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2309   13.0006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9454   13.4131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6599   13.0006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6599   12.1756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3743   11.7631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3743   10.9381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.0888   10.5256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.0888    9.7006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8033    9.2881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3743    8.4631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.0888    8.0506    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.8033    8.4631    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   22.2158    7.7487    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.3908    9.1776    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.5177    8.8756    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.2322    8.4631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.9467    8.8756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.9467    9.7006    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.6612    8.4631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.3756    8.8756    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.0901    8.4631    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   25.6776    7.7487    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.5026    9.1776    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.8046    8.0506    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.5190    8.4631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.2335    8.0506    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   28.9480    8.4631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.6624    8.0506    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   30.3769    8.4631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.3769    9.2881    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   31.0914    8.0506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.8059    8.4631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.8059    9.2881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.5203    9.7006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.2348    9.2881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.9493    9.7006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.6637    9.2881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.3782    9.7006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.0927    9.2881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.8072    9.7006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.8072   10.5256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.5216   10.9381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.5216   11.7631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.2361   12.1756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.2361   13.0006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.9506   13.4131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.9506   14.2381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.2335    7.2256    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.5190    6.8131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.8046    7.2256    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.5190    5.9881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.8046    5.5756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.8046    4.7506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.0901    4.3381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.0901    3.5131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.3756    3.1006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.3756    2.2756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.6612    1.8631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.6612    1.0381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.9467    0.6256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.9467   -0.1994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.6612   -0.6119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.6612   -1.4369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.3756   -1.8494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.3756   -2.6744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.0901   -3.0869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.0901   -3.9119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9454    7.6381    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   28.9480    7.6381    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  9  8  1  4  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 12 11  1  4  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 15 14  1  4  0  0  0
 15 16  2  0  0  0  0
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 19 20  1  0  0  0  0
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 20 22  1  0  0  0  0
 23 22  1  6  0  0  0
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102103  1  0  0  0  0
103104  1  0  0  0  0
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 63106  1  6  0  0  0
M  END


  Mrv0541 02251203322D          

106105  0  0  1  0            999 V2000
   11.0862    9.7006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8007    9.2881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8007    8.4631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5151    8.0506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5151    7.2256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2296    6.8131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2296    5.9881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9441    5.5756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9441    4.7506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6586    4.3381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6586    3.5131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3730    3.1006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0875    3.5131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8020    3.1006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5164    3.5131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5164    4.3381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2309    4.7506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2309    5.5756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9454    5.9881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9454    6.8131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2309    7.2256    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.6599    7.2256    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.6599    8.0506    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   18.9454    8.4631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2309    8.0506    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.5164    8.4631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5164    9.2881    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.8020    8.0506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0875    8.4631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0875    9.2881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8020    9.7006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8020   10.5256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0875   10.9381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0875   11.7631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8020   12.1756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8020   13.0006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5164   13.4131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2309   13.0006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9454   13.4131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6599   13.0006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6599   12.1756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3743   11.7631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3743   10.9381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.0888   10.5256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.0888    9.7006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8033    9.2881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3743    8.4631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.0888    8.0506    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.8033    8.4631    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   22.2158    7.7487    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.3908    9.1776    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.5177    8.8756    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.2322    8.4631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.9467    8.8756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.9467    9.7006    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.6612    8.4631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.3756    8.8756    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.0901    8.4631    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   25.6776    7.7487    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.5026    9.1776    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.8046    8.0506    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.5190    8.4631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.2335    8.0506    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   28.9480    8.4631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.6624    8.0506    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   30.3769    8.4631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.3769    9.2881    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   31.0914    8.0506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.8059    8.4631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.8059    9.2881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.5203    9.7006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.2348    9.2881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.9493    9.7006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.6637    9.2881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.3782    9.7006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.0927    9.2881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.8072    9.7006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.8072   10.5256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.5216   10.9381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.5216   11.7631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.2361   12.1756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.2361   13.0006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.9506   13.4131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.9506   14.2381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.2335    7.2256    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.5190    6.8131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.8046    7.2256    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.5190    5.9881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.8046    5.5756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.8046    4.7506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.0901    4.3381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.0901    3.5131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.3756    3.1006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.3756    2.2756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.6612    1.8631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.6612    1.0381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.9467    0.6256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.9467   -0.1994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.6612   -0.6119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.6612   -1.4369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.3756   -1.8494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.3756   -2.6744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.0901   -3.0869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.0901   -3.9119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9454    7.6381    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   28.9480    7.6381    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  9  8  1  4  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 12 11  1  4  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 15 14  1  4  0  0  0
 15 16  2  0  0  0  0
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 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 23 22  1  6  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 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
 37 36  1  4  0  0  0
 37 38  2  0  0  0  0
 38 39  1  0  0  0  0
 40 39  1  4  0  0  0
 40 41  2  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 23 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 49 51  2  0  0  0  0
 49 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  1  0  0  0  0
 56 57  1  0  0  0  0
 57 58  1  0  0  0  0
 58 59  1  0  0  0  0
 58 60  2  0  0  0  0
 58 61  1  0  0  0  0
 61 62  1  0  0  0  0
 62 63  1  0  0  0  0
 63 64  1  0  0  0  0
 64 65  1  0  0  0  0
 65 66  1  0  0  0  0
 66 67  2  0  0  0  0
 66 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
 71 72  1  0  0  0  0
 72 73  1  0  0  0  0
 73 74  1  0  0  0  0
 75 74  1  4  0  0  0
 75 76  2  0  0  0  0
 76 77  1  0  0  0  0
 78 77  1  4  0  0  0
 78 79  2  0  0  0  0
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 82 83  1  0  0  0  0
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 86 88  1  0  0  0  0
 88 89  1  0  0  0  0
 89 90  1  0  0  0  0
 90 91  1  0  0  0  0
 91 92  1  0  0  0  0
 92 93  1  0  0  0  0
 93 94  1  0  0  0  0
 95 94  1  4  0  0  0
 95 96  2  0  0  0  0
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 98 97  1  4  0  0  0
 98 99  2  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
 23105  1  1  0  0  0
 63106  1  6  0  0  0
M  END
> <DATABASE_ID>
NP0338829

> <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)CCCC=CCC=CCC=CCC=CCCCCC)OC(=O)CCCC=CCC=CCC=CCCCCCCCC)OC(=O)CCCCCCCC=CCC=CCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C85H144O17P2/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/h21,23-25,27-28,33-38,41-44,46,48,54,56,58,60,79-81,86H,5-20,22,26,29-32,39-40,45,47,49-53,55,57,59,61-78H2,1-4H3,(H,91,92)(H,93,94)/t79?,80-,81-/m1/s1

> <INCHI_KEY>
LKJDINXUGSJPDC-NYTMHASESA-N

> <FORMULA>
C85H144O17P2

> <MOLECULAR_WEIGHT>
1499.9902

> <EXACT_MASS>
1498.987876206

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_AVERAGE_POLARIZABILITY>
177.39357232180214

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[3-({[(2R)-2,3-bis(octadeca-9,12-dienoyloxy)propoxy](hydroxy)phosphoryl}oxy)-2-hydroxypropoxy][(2R)-3-(icosa-5,8,11,14-tetraenoyloxy)-2-(icosa-5,8,11-trienoyloxy)propoxy]phosphinic acid

> <ALOGPS_LOGP>
9.21

> <JCHEM_LOGP>
25.066802818000006

> <ALOGPS_LOGS>
-7.25

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
2.1918043582170594

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.5897376143219288

> <JCHEM_PKA_STRONGEST_BASIC>
-3.4105029523385797

> <JCHEM_POLAR_SURFACE_AREA>
236.94999999999993

> <JCHEM_REFRACTIVITY>
437.5962999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
79

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.45e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-{[(2R)-2,3-bis(octadeca-9,12-dienoyloxy)propoxy(hydroxy)phosphoryl]oxy}-2-hydroxypropoxy(2R)-3-(icosa-5,8,11,14-tetraenoyloxy)-2-(icosa-5,8,11-trienoyloxy)propoxyphosphinic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 25-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   25-FEB-12         0                                  
HETATM    1  C   UNK     0      20.694  18.108   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      22.028  17.338   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      22.028  15.798   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      23.362  15.028   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      23.362  13.488   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      24.695  12.718   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      24.695  11.178   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      26.029  10.408   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      26.029   8.868   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      27.363   8.098   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      27.363   6.558   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      28.696   5.788   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      30.030   6.558   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      31.364   5.788   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      32.697   6.558   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      32.697   8.098   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      34.031   8.868   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      34.031  10.408   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      35.365  11.178   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      35.365  12.718   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      34.031  13.488   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0      36.698  13.488   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      36.698  15.028   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      35.365  15.798   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      34.031  15.028   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0      32.697  15.798   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      32.697  17.338   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0      31.364  15.028   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      30.030  15.798   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      30.030  17.338   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      31.364  18.108   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      31.364  19.648   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      30.030  20.418   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      30.030  21.958   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      31.364  22.728   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      31.364  24.268   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      32.697  25.038   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      34.031  24.268   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      35.365  25.038   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      36.698  24.268   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      36.698  22.728   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      38.032  21.958   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      38.032  20.418   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      39.366  19.648   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      39.366  18.108   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      40.699  17.338   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      38.032  15.798   0.000  0.00  0.00           C+0
HETATM   48  O   UNK     0      39.366  15.028   0.000  0.00  0.00           O+0
HETATM   49  P   UNK     0      40.699  15.798   0.000  0.00  0.00           P+0
HETATM   50  O   UNK     0      41.469  14.464   0.000  0.00  0.00           O+0
HETATM   51  O   UNK     0      39.929  17.132   0.000  0.00  0.00           O+0
HETATM   52  O   UNK     0      42.033  16.568   0.000  0.00  0.00           O+0
HETATM   53  C   UNK     0      43.367  15.798   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      44.701  16.568   0.000  0.00  0.00           C+0
HETATM   55  O   UNK     0      44.701  18.108   0.000  0.00  0.00           O+0
HETATM   56  C   UNK     0      46.034  15.798   0.000  0.00  0.00           C+0
HETATM   57  O   UNK     0      47.368  16.568   0.000  0.00  0.00           O+0
HETATM   58  P   UNK     0      48.702  15.798   0.000  0.00  0.00           P+0
HETATM   59  O   UNK     0      47.932  14.464   0.000  0.00  0.00           O+0
HETATM   60  O   UNK     0      49.472  17.132   0.000  0.00  0.00           O+0
HETATM   61  O   UNK     0      50.035  15.028   0.000  0.00  0.00           O+0
HETATM   62  C   UNK     0      51.369  15.798   0.000  0.00  0.00           C+0
HETATM   63  C   UNK     0      52.703  15.028   0.000  0.00  0.00           C+0
HETATM   64  C   UNK     0      54.036  15.798   0.000  0.00  0.00           C+0
HETATM   65  O   UNK     0      55.370  15.028   0.000  0.00  0.00           O+0
HETATM   66  C   UNK     0      56.704  15.798   0.000  0.00  0.00           C+0
HETATM   67  O   UNK     0      56.704  17.338   0.000  0.00  0.00           O+0
HETATM   68  C   UNK     0      58.037  15.028   0.000  0.00  0.00           C+0
HETATM   69  C   UNK     0      59.371  15.798   0.000  0.00  0.00           C+0
HETATM   70  C   UNK     0      59.371  17.338   0.000  0.00  0.00           C+0
HETATM   71  C   UNK     0      60.705  18.108   0.000  0.00  0.00           C+0
HETATM   72  C   UNK     0      62.038  17.338   0.000  0.00  0.00           C+0
HETATM   73  C   UNK     0      63.372  18.108   0.000  0.00  0.00           C+0
HETATM   74  C   UNK     0      64.706  17.338   0.000  0.00  0.00           C+0
HETATM   75  C   UNK     0      66.039  18.108   0.000  0.00  0.00           C+0
HETATM   76  C   UNK     0      67.373  17.338   0.000  0.00  0.00           C+0
HETATM   77  C   UNK     0      68.707  18.108   0.000  0.00  0.00           C+0
HETATM   78  C   UNK     0      68.707  19.648   0.000  0.00  0.00           C+0
HETATM   79  C   UNK     0      70.040  20.418   0.000  0.00  0.00           C+0
HETATM   80  C   UNK     0      70.040  21.958   0.000  0.00  0.00           C+0
HETATM   81  C   UNK     0      71.374  22.728   0.000  0.00  0.00           C+0
HETATM   82  C   UNK     0      71.374  24.268   0.000  0.00  0.00           C+0
HETATM   83  C   UNK     0      72.708  25.038   0.000  0.00  0.00           C+0
HETATM   84  C   UNK     0      72.708  26.578   0.000  0.00  0.00           C+0
HETATM   85  O   UNK     0      52.703  13.488   0.000  0.00  0.00           O+0
HETATM   86  C   UNK     0      51.369  12.718   0.000  0.00  0.00           C+0
HETATM   87  O   UNK     0      50.035  13.488   0.000  0.00  0.00           O+0
HETATM   88  C   UNK     0      51.369  11.178   0.000  0.00  0.00           C+0
HETATM   89  C   UNK     0      50.035  10.408   0.000  0.00  0.00           C+0
HETATM   90  C   UNK     0      50.035   8.868   0.000  0.00  0.00           C+0
HETATM   91  C   UNK     0      48.702   8.098   0.000  0.00  0.00           C+0
HETATM   92  C   UNK     0      48.702   6.558   0.000  0.00  0.00           C+0
HETATM   93  C   UNK     0      47.368   5.788   0.000  0.00  0.00           C+0
HETATM   94  C   UNK     0      47.368   4.248   0.000  0.00  0.00           C+0
HETATM   95  C   UNK     0      46.034   3.478   0.000  0.00  0.00           C+0
HETATM   96  C   UNK     0      46.034   1.938   0.000  0.00  0.00           C+0
HETATM   97  C   UNK     0      44.701   1.168   0.000  0.00  0.00           C+0
HETATM   98  C   UNK     0      44.701  -0.372   0.000  0.00  0.00           C+0
HETATM   99  C   UNK     0      46.034  -1.142   0.000  0.00  0.00           C+0
HETATM  100  C   UNK     0      46.034  -2.682   0.000  0.00  0.00           C+0
HETATM  101  C   UNK     0      47.368  -3.452   0.000  0.00  0.00           C+0
HETATM  102  C   UNK     0      47.368  -4.992   0.000  0.00  0.00           C+0
HETATM  103  C   UNK     0      48.702  -5.762   0.000  0.00  0.00           C+0
HETATM  104  C   UNK     0      48.702  -7.302   0.000  0.00  0.00           C+0
HETATM  105  H   UNK     0      35.365  14.258   0.000  0.00  0.00           H+0
HETATM  106  H   UNK     0      54.036  14.258   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                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   23                                                       
CONECT   23   22   24   47  105                                             
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   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   43                                                       
CONECT   43   42   44                                                       
CONECT   44   43   45                                                       
CONECT   45   44   46                                                       
CONECT   46   45                                                            
CONECT   47   23   48                                                       
CONECT   48   47   49                                                       
CONECT   49   48   50   51   52                                             
CONECT   50   49                                                            
CONECT   51   49                                                            
CONECT   52   49   53                                                       
CONECT   53   52   54                                                       
CONECT   54   53   55   56                                                  
CONECT   55   54                                                            
CONECT   56   54   57                                                       
CONECT   57   56   58                                                       
CONECT   58   57   59   60   61                                             
CONECT   59   58                                                            
CONECT   60   58                                                            
CONECT   61   58   62                                                       
CONECT   62   61   63                                                       
CONECT   63   62   64   85  106                                             
CONECT   64   63   65                                                       
CONECT   65   64   66                                                       
CONECT   66   65   67   68                                                  
CONECT   67   66                                                            
CONECT   68   66   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   63   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   23                                                            
CONECT  106   63                                                            
MASTER        0    0    0    0    0    0    0    0  106    0  210    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₈₅H₁₄₄O₁₇P₂

Average Mass

1499.9902 Da

Monoisotopic Mass

1498.98788 Da

IUPAC Name

[3-({[(2R)-2,3-bis(octadeca-9,12-dienoyloxy)propoxy](hydroxy)phosphoryl}oxy)-2-hydroxypropoxy][(2R)-3-(icosa-5,8,11,14-tetraenoyloxy)-2-(icosa-5,8,11-trienoyloxy)propoxy]phosphinic acid

Traditional Name

3-{[(2R)-2,3-bis(octadeca-9,12-dienoyloxy)propoxy(hydroxy)phosphoryl]oxy}-2-hydroxypropoxy(2R)-3-(icosa-5,8,11,14-tetraenoyloxy)-2-(icosa-5,8,11-trienoyloxy)propoxyphosphinic 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)CCCC=CCC=CCC=CCC=CCCCCC)OC(=O)CCCC=CCC=CCC=CCCCCCCCC)OC(=O)CCCCCCCC=CCC=CCCCCC

InChI Identifier

InChI=1S/C85H144O17P2/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/h21,23-25,27-28,33-38,41-44,46,48,54,56,58,60,79-81,86H,5-20,22,26,29-32,39-40,45,47,49-53,55,57,59,61-78H2,1-4H3,(H,91,92)(H,93,94)/t79?,80-,81-/m1/s1

InChI Key

LKJDINXUGSJPDC-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	9.21	ALOGPS
logP	25.07	ChemAxon
logS	-7.2	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	437.6 m³·mol⁻¹	ChemAxon
Polarizability	177.39 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

FDB027424

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(5Z,8Z,11Z,14Z)/20:3(5Z,8Z,11Z)/18:2(9Z,12Z)/18:2(9Z,12Z)) (NP0338829)

MOL for NP0338829 (CL(20:4(5Z,8Z,11Z,14Z)/20:3(5Z,8Z,11Z)/18:2(9Z,12Z)/18:2(9Z,12Z)))

3D MOL for NP0338829 (CL(20:4(5Z,8Z,11Z,14Z)/20:3(5Z,8Z,11Z)/18:2(9Z,12Z)/18:2(9Z,12Z)))

3D SDF for NP0338829 (CL(20:4(5Z,8Z,11Z,14Z)/20:3(5Z,8Z,11Z)/18:2(9Z,12Z)/18:2(9Z,12Z)))

3D-SDF for NP0338829 (CL(20:4(5Z,8Z,11Z,14Z)/20:3(5Z,8Z,11Z)/18:2(9Z,12Z)/18:2(9Z,12Z)))

PDB for NP0338829 (CL(20:4(5Z,8Z,11Z,14Z)/20:3(5Z,8Z,11Z)/18:2(9Z,12Z)/18:2(9Z,12Z)))

3D PDB for NP0338829 (CL(20:4(5Z,8Z,11Z,14Z)/20:3(5Z,8Z,11Z)/18:2(9Z,12Z)/18:2(9Z,12Z)))

SMILES for NP0338829 (CL(20:4(5Z,8Z,11Z,14Z)/20:3(5Z,8Z,11Z)/18:2(9Z,12Z)/18:2(9Z,12Z)))

INCHI for NP0338829 (CL(20:4(5Z,8Z,11Z,14Z)/20:3(5Z,8Z,11Z)/18:2(9Z,12Z)/18:2(9Z,12Z)))

Structure for NP0338829 (CL(20:4(5Z,8Z,11Z,14Z)/20:3(5Z,8Z,11Z)/18:2(9Z,12Z)/18:2(9Z,12Z)))

3D Structure for NP0338829 (CL(20:4(5Z,8Z,11Z,14Z)/20:3(5Z,8Z,11Z)/18:2(9Z,12Z)/18:2(9Z,12Z)))