NP-MRD: Showing NP-Card for CL(18:2(9Z,12Z)/18:1(11Z)/18:1(9Z)/16:1(9Z)) (NP0338903)

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Record Information

Version

2.0

Created at

2024-09-11 18:39:02 UTC

Updated at

2024-09-11 18:39:02 UTC

NP-MRD ID

NP0338903

Secondary Accession Numbers

None

Natural Product Identification

Common Name

CL(18:2(9Z,12Z)/18:1(11Z)/18:1(9Z)/16:1(9Z))

Description

CL(18:2(9Z,12Z)/18:1(11Z)/18:1(9Z)/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)/18:1(11Z)/18:1(9Z)/16:1(9Z)) is a cardiolipin (CL). Cardiolipins are a "double" phospholipid because they have four fatty acid tails, instead of the usual two. CL(18:2(9Z,12Z)/18:1(11Z)/18:1(9Z)/16:1(9Z)) is an extremely weak basic (essentially neutral) compound (based on its pKa). CL(18:2(9Z,12Z)/18:1(11Z)/18:1(9Z)/16:1(9Z)) and cytidine monophosphate can be biosynthesized from PG(18:2(9Z,12Z)/18:1(11Z)) and CDP-DG(18:1(9Z)/16:1(9Z)); which is mediated by the enzyme cardiolipin synthase. In humans, CL(18:2(9Z,12Z)/18:1(11Z)/18:1(9Z)/16:1(9Z)) is involved in cardiolipin biosynthesis. They are highly abundant in metabolically active cells (heart, muscle) and play an important role in the blood clotting process. While most lipids are made in the endoplasmic reticulum, cardiolipin is synthesized on the matrix side of the inner mitochondrial membrane. Cardiolipins (bisphosphatidyl glycerol) are an important component of the inner mitochondrial membrane, where they constitute about 20% of the total lipid.

Structure

MOL SDF PDB SMILES InChI


  Mrv0541 02251205102D          

100 99  0  0  1  0            999 V2000
    0.6843   13.9396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1337   13.2477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9575   13.2909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4069   12.5991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2308   12.6423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6802   11.9504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5040   11.9937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9534   11.3018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7773   11.3451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2266   10.6532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0505   10.6964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4250   11.4315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2489   11.4748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6234   12.2099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4472   12.2531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8217   12.9882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6456   13.0315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0201   13.7666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5707   14.4585    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8439   13.8098    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2184   14.5449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0423   14.5882    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.4168   15.3233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2406   15.3665    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.6151   16.1016    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   15.3502   15.7272    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.8800   16.4761    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.9896   16.8368    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.8135   16.8800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1879   17.6151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7386   18.3070    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.0118   17.6583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3863   18.3935    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.2102   18.4367    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   18.2534   17.6128    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1669   19.2606    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.0340   18.4799    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.4085   19.2151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2324   19.2583    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   21.4307   20.0366    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.8052   20.7718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3558   21.4636    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.6291   20.8150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0036   21.5501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.8274   21.5933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2019   22.3285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   27.4225   23.9284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   20.6818   18.5664    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.3073   17.8313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4834   17.7881    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.7566   17.1394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3822   16.4043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   20.9813   12.8585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   21.0562   11.4315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.3419    8.8803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7912    8.1884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4168    7.4533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8661    6.7614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4916    6.0263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6678    5.9831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.4694    5.2047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.2711    4.4264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8662   14.6314    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.0563   19.3015    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
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 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
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M  END


  Mrv0541 02251205102D          

100 99  0  0  1  0            999 V2000
    0.6843   13.9396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1337   13.2477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9575   13.2909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4069   12.5991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2308   12.6423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6802   11.9504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5040   11.9937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9534   11.3018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7773   11.3451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2266   10.6532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0505   10.6964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4250   11.4315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2489   11.4748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6234   12.2099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4472   12.2531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8217   12.9882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6456   13.0315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0201   13.7666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5707   14.4585    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8439   13.8098    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2184   14.5449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0423   14.5882    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.4168   15.3233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2406   15.3665    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.6151   16.1016    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   15.3502   15.7272    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.8800   16.4761    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.9896   16.8368    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.8135   16.8800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1879   17.6151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7386   18.3070    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.0118   17.6583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3863   18.3935    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.2102   18.4367    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   18.2534   17.6128    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1669   19.2606    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.0340   18.4799    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.4085   19.2151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2324   19.2583    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   20.6069   19.9934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4307   20.0366    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.8052   20.7718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3558   21.4636    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.6291   20.8150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0036   21.5501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.8274   21.5933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2019   22.3285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.0258   22.3717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.4003   23.1068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.2241   23.1500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.5986   23.8852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.4225   23.9284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.7970   24.6635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.3476   25.3554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.7221   26.0905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.2727   26.7824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.6472   27.5175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.1978   28.2093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.5723   28.9444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.1229   29.6363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6818   18.5664    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.3073   17.8313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4834   17.7881    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.7566   17.1394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3822   16.4043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8315   15.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4571   14.9774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9064   14.2855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5320   13.5504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9813   12.8585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6069   12.1234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.0562   11.4315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6818   10.6964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.1311   10.0046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7566    9.2694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9328    9.2262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5583    8.4911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7344    8.4479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3599    7.7127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5361    7.6695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4916   13.8963    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.1172   13.1612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2933   13.1180    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5665   12.4693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1921   11.7342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6414   11.0424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2670   10.3072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7163    9.6154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3419    8.8803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7912    8.1884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4168    7.4533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8661    6.7614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4916    6.0263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6678    5.9831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2933    5.2480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4694    5.2047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0949    4.4696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2711    4.4264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8662   14.6314    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.0563   19.3015    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
 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
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 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
 33 34  1  0  0  0  0
 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
 49 50  1  0  0  0  0
 51 50  1  4  0  0  0
 51 52  2  0  0  0  0
 52 53  1  0  0  0  0
 54 53  1  4  0  0  0
 54 55  2  0  0  0  0
 55 56  1  0  0  0  0
 56 57  1  0  0  0  0
 57 58  1  0  0  0  0
 58 59  1  0  0  0  0
 59 60  1  0  0  0  0
 39 61  1  1  0  0  0
 61 62  1  0  0  0  0
 62 63  2  0  0  0  0
 62 64  1  0  0  0  0
 64 65  1  0  0  0  0
 65 66  1  0  0  0  0
 66 67  1  0  0  0  0
 67 68  1  0  0  0  0
 68 69  1  0  0  0  0
 69 70  1  0  0  0  0
 70 71  1  0  0  0  0
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 73 72  1  4  0  0  0
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 22 81  1  6  0  0  0
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 85 86  1  0  0  0  0
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 87 88  1  0  0  0  0
 88 89  1  0  0  0  0
 89 90  1  0  0  0  0
 91 90  1  4  0  0  0
 91 92  2  0  0  0  0
 92 93  1  0  0  0  0
 93 94  1  0  0  0  0
 94 95  1  0  0  0  0
 95 96  1  0  0  0  0
 96 97  1  0  0  0  0
 97 98  1  0  0  0  0
 22 99  1  1  0  0  0
 39100  1  6  0  0  0
M  END
> <DATABASE_ID>
NP0338903

> <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=CCCCCCCCC)OC(=O)CCCCCCCC=CCCCCCC)OC(=O)CCCCCCCCCC=CCCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C79H144O17P2/c1-5-9-13-17-21-25-29-33-36-40-43-47-51-55-59-63-76(81)89-69-74(95-78(83)65-61-57-53-49-45-39-32-28-24-20-16-12-8-4)71-93-97(85,86)91-67-73(80)68-92-98(87,88)94-72-75(96-79(84)66-62-58-54-50-46-42-38-35-31-27-23-19-15-11-7-3)70-90-77(82)64-60-56-52-48-44-41-37-34-30-26-22-18-14-10-6-2/h22,26-28,31-34,36-37,73-75,80H,5-21,23-25,29-30,35,38-72H2,1-4H3,(H,85,86)(H,87,88)/t73?,74-,75-/m1/s1

> <INCHI_KEY>
JYGXRRMGZLOSFU-LAPMJKMRSA-N

> <FORMULA>
C79H144O17P2

> <MOLECULAR_WEIGHT>
1427.926

> <EXACT_MASS>
1426.987876206

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_AVERAGE_POLARIZABILITY>
172.50832475313217

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
9.09

> <JCHEM_LOGP>
24.570920768

> <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>
236.94999999999996

> <JCHEM_REFRACTIVITY>
403.29069999999984

> <JCHEM_ROTATABLE_BOND_COUNT>
79

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.15e-05 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 25-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   25-FEB-12         0                                  
HETATM    1  C   UNK     0       1.277  26.021   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.116  24.729   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       3.654  24.810   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.493  23.518   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       6.031  23.599   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       6.870  22.307   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       8.407  22.388   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       9.246  21.097   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      10.784  21.178   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      11.623  19.886   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      13.161  19.967   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      13.860  21.339   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      15.398  21.420   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      16.097  22.792   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      17.635  22.872   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      18.334  24.245   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      19.872  24.325   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      20.571  25.698   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      19.732  26.989   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0      22.109  25.778   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0      22.808  27.150   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      24.346  27.231   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      25.045  28.603   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      26.582  28.684   0.000  0.00  0.00           O+0
HETATM   25  P   UNK     0      27.282  30.056   0.000  0.00  0.00           P+0
HETATM   26  O   UNK     0      28.654  29.357   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0      25.909  30.755   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0      27.981  31.429   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0      29.519  31.509   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      30.217  32.882   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      29.379  34.173   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0      31.755  32.962   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      32.454  34.335   0.000  0.00  0.00           O+0
HETATM   34  P   UNK     0      33.992  34.415   0.000  0.00  0.00           P+0
HETATM   35  O   UNK     0      34.073  32.877   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0      33.912  35.953   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0      35.530  34.496   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0      36.229  35.868   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      37.767  35.949   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      38.466  37.321   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0      40.004  37.402   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0      40.703  38.774   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0      39.864  40.065   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0      42.241  38.855   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      42.940  40.227   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      44.478  40.307   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      45.177  41.680   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      46.715  41.761   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      47.414  43.133   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      48.952  43.213   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      49.651  44.586   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      51.189  44.666   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      51.888  46.039   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      51.049  47.330   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      51.748  48.702   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0      50.909  49.994   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0      51.608  51.366   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0      50.769  52.657   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0      51.468  54.030   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0      50.629  55.321   0.000  0.00  0.00           C+0
HETATM   61  O   UNK     0      38.606  34.657   0.000  0.00  0.00           O+0
HETATM   62  C   UNK     0      37.907  33.285   0.000  0.00  0.00           C+0
HETATM   63  O   UNK     0      36.369  33.204   0.000  0.00  0.00           O+0
HETATM   64  C   UNK     0      38.746  31.994   0.000  0.00  0.00           C+0
HETATM   65  C   UNK     0      38.047  30.621   0.000  0.00  0.00           C+0
HETATM   66  C   UNK     0      38.885  29.330   0.000  0.00  0.00           C+0
HETATM   67  C   UNK     0      38.187  27.958   0.000  0.00  0.00           C+0
HETATM   68  C   UNK     0      39.025  26.666   0.000  0.00  0.00           C+0
HETATM   69  C   UNK     0      38.326  25.294   0.000  0.00  0.00           C+0
HETATM   70  C   UNK     0      39.165  24.003   0.000  0.00  0.00           C+0
HETATM   71  C   UNK     0      38.466  22.630   0.000  0.00  0.00           C+0
HETATM   72  C   UNK     0      39.305  21.339   0.000  0.00  0.00           C+0
HETATM   73  C   UNK     0      38.606  19.967   0.000  0.00  0.00           C+0
HETATM   74  C   UNK     0      39.445  18.675   0.000  0.00  0.00           C+0
HETATM   75  C   UNK     0      38.746  17.303   0.000  0.00  0.00           C+0
HETATM   76  C   UNK     0      37.208  17.222   0.000  0.00  0.00           C+0
HETATM   77  C   UNK     0      36.509  15.850   0.000  0.00  0.00           C+0
HETATM   78  C   UNK     0      34.971  15.769   0.000  0.00  0.00           C+0
HETATM   79  C   UNK     0      34.272  14.397   0.000  0.00  0.00           C+0
HETATM   80  C   UNK     0      32.734  14.316   0.000  0.00  0.00           C+0
HETATM   81  O   UNK     0      25.184  25.940   0.000  0.00  0.00           O+0
HETATM   82  C   UNK     0      24.485  24.568   0.000  0.00  0.00           C+0
HETATM   83  O   UNK     0      22.947  24.487   0.000  0.00  0.00           O+0
HETATM   84  C   UNK     0      25.324  23.276   0.000  0.00  0.00           C+0
HETATM   85  C   UNK     0      24.625  21.904   0.000  0.00  0.00           C+0
HETATM   86  C   UNK     0      25.464  20.612   0.000  0.00  0.00           C+0
HETATM   87  C   UNK     0      24.765  19.240   0.000  0.00  0.00           C+0
HETATM   88  C   UNK     0      25.604  17.949   0.000  0.00  0.00           C+0
HETATM   89  C   UNK     0      24.905  16.577   0.000  0.00  0.00           C+0
HETATM   90  C   UNK     0      25.744  15.285   0.000  0.00  0.00           C+0
HETATM   91  C   UNK     0      25.045  13.913   0.000  0.00  0.00           C+0
HETATM   92  C   UNK     0      25.883  12.621   0.000  0.00  0.00           C+0
HETATM   93  C   UNK     0      25.184  11.249   0.000  0.00  0.00           C+0
HETATM   94  C   UNK     0      23.647  11.168   0.000  0.00  0.00           C+0
HETATM   95  C   UNK     0      22.947   9.796   0.000  0.00  0.00           C+0
HETATM   96  C   UNK     0      21.410   9.715   0.000  0.00  0.00           C+0
HETATM   97  C   UNK     0      20.710   8.343   0.000  0.00  0.00           C+0
HETATM   98  C   UNK     0      19.173   8.263   0.000  0.00  0.00           C+0
HETATM   99  H   UNK     0      25.884  27.312   0.000  0.00  0.00           H+0
HETATM  100  H   UNK     0      39.305  36.029   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   81   99                                             
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   61  100                                             
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                                                            
CONECT   61   39   62                                                       
CONECT   62   61   63   64                                                  
CONECT   63   62                                                            
CONECT   64   62   65                                                       
CONECT   65   64   66                                                       
CONECT   66   65   67                                                       
CONECT   67   66   68                                                       
CONECT   68   67   69                                                       
CONECT   69   68   70                                                       
CONECT   70   69   71                                                       
CONECT   71   70   72                                                       
CONECT   72   71   73                                                       
CONECT   73   72   74                                                       
CONECT   74   73   75                                                       
CONECT   75   74   76                                                       
CONECT   76   75   77                                                       
CONECT   77   76   78                                                       
CONECT   78   77   79                                                       
CONECT   79   78   80                                                       
CONECT   80   79                                                            
CONECT   81   22   82                                                       
CONECT   82   81   83   84                                                  
CONECT   83   82                                                            
CONECT   84   82   85                                                       
CONECT   85   84   86                                                       
CONECT   86   85   87                                                       
CONECT   87   86   88                                                       
CONECT   88   87   89                                                       
CONECT   89   88   90                                                       
CONECT   90   89   91                                                       
CONECT   91   90   92                                                       
CONECT   92   91   93                                                       
CONECT   93   92   94                                                       
CONECT   94   93   95                                                       
CONECT   95   94   96                                                       
CONECT   96   95   97                                                       
CONECT   97   96   98                                                       
CONECT   98   97                                                            
CONECT   99   22                                                            
CONECT  100   39                                                            
MASTER        0    0    0    0    0    0    0    0  100    0  198    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₇₉H₁₄₄O₁₇P₂

Average Mass

1427.9260 Da

Monoisotopic Mass

1426.98788 Da

IUPAC Name

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

Traditional Name

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

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C79H144O17P2/c1-5-9-13-17-21-25-29-33-36-40-43-47-51-55-59-63-76(81)89-69-74(95-78(83)65-61-57-53-49-45-39-32-28-24-20-16-12-8-4)71-93-97(85,86)91-67-73(80)68-92-98(87,88)94-72-75(96-79(84)66-62-58-54-50-46-42-38-35-31-27-23-19-15-11-7-3)70-90-77(82)64-60-56-52-48-44-41-37-34-30-26-22-18-14-10-6-2/h22,26-28,31-34,36-37,73-75,80H,5-21,23-25,29-30,35,38-72H2,1-4H3,(H,85,86)(H,87,88)/t73?,74-,75-/m1/s1

InChI Key

JYGXRRMGZLOSFU-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	9.09	ALOGPS
logP	24.57	ChemAxon
logS	-7.3	ALOGPS
pKa (Strongest Acidic)	1.59	ChemAxon
pKa (Strongest Basic)	-3.4	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	236.95 Å²	ChemAxon
Rotatable Bond Count	79	ChemAxon
Refractivity	403.29 m³·mol⁻¹	ChemAxon
Polarizability	172.51 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

FDB027383

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for CL(18:2(9Z,12Z)/18:1(11Z)/18:1(9Z)/16:1(9Z)) (NP0338903)

MOL for NP0338903 (CL(18:2(9Z,12Z)/18:1(11Z)/18:1(9Z)/16:1(9Z)))

3D MOL for NP0338903 (CL(18:2(9Z,12Z)/18:1(11Z)/18:1(9Z)/16:1(9Z)))

3D SDF for NP0338903 (CL(18:2(9Z,12Z)/18:1(11Z)/18:1(9Z)/16:1(9Z)))

3D-SDF for NP0338903 (CL(18:2(9Z,12Z)/18:1(11Z)/18:1(9Z)/16:1(9Z)))

PDB for NP0338903 (CL(18:2(9Z,12Z)/18:1(11Z)/18:1(9Z)/16:1(9Z)))

3D PDB for NP0338903 (CL(18:2(9Z,12Z)/18:1(11Z)/18:1(9Z)/16:1(9Z)))

SMILES for NP0338903 (CL(18:2(9Z,12Z)/18:1(11Z)/18:1(9Z)/16:1(9Z)))

INCHI for NP0338903 (CL(18:2(9Z,12Z)/18:1(11Z)/18:1(9Z)/16:1(9Z)))

Structure for NP0338903 (CL(18:2(9Z,12Z)/18:1(11Z)/18:1(9Z)/16:1(9Z)))

3D Structure for NP0338903 (CL(18:2(9Z,12Z)/18:1(11Z)/18:1(9Z)/16:1(9Z)))