Np mrd loader

Showing NP-Card for CL(20:2(11Z,14Z)/18:2(9Z,12Z)/18:2(9Z,12Z)/18:1(11Z)) (NP0338948)

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Record Information
Version2.0
Created at2024-09-11 18:53:28 UTC
Updated at2024-09-11 18:53:28 UTC
NP-MRD IDNP0338948
Secondary Accession NumbersNone
Natural Product Identification
Common NameCL(20:2(11Z,14Z)/18:2(9Z,12Z)/18:2(9Z,12Z)/18:1(11Z))
DescriptionCL(20:2(11Z,14Z)/18:2(9Z,12Z)/18:2(9Z,12Z)/18:1(11Z)) belongs to the class of organic compounds known as cardiolipins. These are glycerophospholipids in which the O1 and O3 oxygen atoms of the central glycerol moiety are each linked to one 1,2-diacylglycerol chain. Their general formula is OC(COP(O)(=O)OC[C@@H](CO[R1])O[R2])COP(O)(=O)OC[C@@H](CO[R3])O[R4], where R1-R4 are four fatty acyl chains. CL(20:2(11Z,14Z)/18:2(9Z,12Z)/18:2(9Z,12Z)/18:1(11Z)) is an extremely weak basic (essentially neutral) compound (based on its pKa). CL(20:2(11Z,14Z)/18:2(9Z,12Z)/18:2(9Z,12Z)/18:1(11Z)) and cytidine monophosphate can be biosynthesized from PG(20:2(11Z,14Z)/18:2(9Z,12Z)) and CDP-DG(18:2(9Z,12Z)/18:1(11Z)); which is catalyzed by the enzyme cardiolipin synthase. In humans, CL(20:2(11Z,14Z)/18:2(9Z,12Z)/18:2(9Z,12Z)/18:1(11Z)) is involved in cardiolipin biosynthesis. While most lipids are made in the endoplasmic reticulum, cardiolipin is synthesized on the matrix side of the inner mitochondrial membrane. They are highly abundant in metabolically active cells (heart, muscle) and play an important role in the blood clotting process. Cardiolipins (bisphosphatidyl glycerol) are an important component of the inner mitochondrial membrane, where they constitute about 20% of the total lipid. Cardiolipins are a "double" phospholipid because they have four fatty acid tails, instead of the usual two. CL(20:2(11Z,14Z)/18:2(9Z,12Z)/18:2(9Z,12Z)/18:1(11Z)) is a cardiolipin (CL).
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0338948 (CL(20:2(11Z,14Z)/18:2(9Z,12Z)/18:2(9Z,12Z)/18:1(11Z)))


  Mrv0541 02251206222D          

104103  0  0  1  0            999 V2000
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M  END
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3D MOL for NP0338948 (CL(20:2(11Z,14Z)/18:2(9Z,12Z)/18:2(9Z,12Z)/18:1(11Z)))

Download
3D SDF for NP0338948 (CL(20:2(11Z,14Z)/18:2(9Z,12Z)/18:2(9Z,12Z)/18:1(11Z)))

  Mrv0541 02251206222D          

104103  0  0  1  0            999 V2000
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   22.8291   12.4746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   19.2409   20.4341    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
NP0338948

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

> <INCHI_IDENTIFIER>
InChI=1S/C83H148O17P2/c1-5-9-13-17-21-25-29-33-37-38-42-44-48-52-56-60-64-68-81(86)94-74-79(100-83(88)70-66-62-58-54-50-46-41-36-32-28-24-20-16-12-8-4)76-98-102(91,92)96-72-77(84)71-95-101(89,90)97-75-78(99-82(87)69-65-61-57-53-49-45-40-35-31-27-23-19-15-11-7-3)73-93-80(85)67-63-59-55-51-47-43-39-34-30-26-22-18-14-10-6-2/h21-22,24-28,31,33-34,36-37,39,41,77-79,84H,5-20,23,29-30,32,35,38,40,42-76H2,1-4H3,(H,89,90)(H,91,92)/t77?,78-,79-/m1/s1

> <INCHI_KEY>
QSHDOHMGNDDGRW-FIDHOYNDSA-N

> <FORMULA>
C83H148O17P2

> <MOLECULAR_WEIGHT>
1480.0005

> <EXACT_MASS>
1479.019176334

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_AVERAGE_POLARIZABILITY>
179.33347251419198

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[2-hydroxy-3-({hydroxy[(2R)-2-(octadec-11-enoyloxy)-3-(octadeca-9,12-dienoyloxy)propoxy]phosphoryl}oxy)propoxy][(2R)-3-(icosa-11,14-dienoyloxy)-2-(octadeca-9,12-dienoyloxy)propoxy]phosphinic acid

> <ALOGPS_LOGP>
9.27

> <JCHEM_LOGP>
25.62535211466666

> <ALOGPS_LOGS>
-7.30

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
2.191804358217231

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.589737614322373

> <JCHEM_PKA_STRONGEST_BASIC>
-3.4105029523385797

> <JCHEM_POLAR_SURFACE_AREA>
236.94999999999993

> <JCHEM_REFRACTIVITY>
423.92789999999974

> <JCHEM_ROTATABLE_BOND_COUNT>
81

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.49e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-hydroxy-3-{[hydroxy(2R)-2-(octadec-11-enoyloxy)-3-(octadeca-9,12-dienoyloxy)propoxyphosphoryl]oxy}propoxy(2R)-3-(icosa-11,14-dienoyloxy)-2-(octadeca-9,12-dienoyloxy)propoxyphosphinic acid

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for NP0338948 (CL(20:2(11Z,14Z)/18:2(9Z,12Z)/18:2(9Z,12Z)/18:1(11Z)))
Download
PDB for NP0338948 (CL(20:2(11Z,14Z)/18:2(9Z,12Z)/18:2(9Z,12Z)/18:1(11Z)))
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      19.524  20.538   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      19.964  22.014   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      21.463  22.370   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      21.903  23.846   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      23.401  24.202   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      23.842  25.677   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      25.340  26.033   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      25.781  27.509   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      27.279  27.865   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      27.720  29.341   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      29.218  29.697   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      29.659  31.173   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      31.157  31.529   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      31.598  33.005   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      33.096  33.361   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      33.537  34.836   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      35.035  35.192   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      35.476  36.668   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      34.418  37.787   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0      36.974  37.024   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0      37.415  38.500   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      36.357  39.619   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      34.859  39.263   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0      33.801  40.383   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      34.242  41.858   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0      32.303  40.026   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      31.245  41.146   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      29.747  40.790   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      28.689  41.909   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      27.191  41.553   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      26.134  42.672   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      24.635  42.316   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      23.578  43.435   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      24.018  44.911   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      22.961  46.031   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      23.401  47.506   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      24.900  47.862   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      25.340  49.338   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      26.839  49.694   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      27.279  51.170   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      28.778  51.526   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      29.218  53.002   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      38.913  38.856   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0      39.970  37.737   0.000  0.00  0.00           O+0
HETATM   45  P   UNK     0      41.469  38.093   0.000  0.00  0.00           P+0
HETATM   46  O   UNK     0      41.825  36.595   0.000  0.00  0.00           O+0
HETATM   47  O   UNK     0      41.112  39.591   0.000  0.00  0.00           O+0
HETATM   48  O   UNK     0      42.967  38.449   0.000  0.00  0.00           O+0
HETATM   49  C   UNK     0      44.024  37.330   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      45.523  37.686   0.000  0.00  0.00           C+0
HETATM   51  O   UNK     0      45.963  39.161   0.000  0.00  0.00           O+0
HETATM   52  C   UNK     0      46.580  36.566   0.000  0.00  0.00           C+0
HETATM   53  O   UNK     0      48.078  36.922   0.000  0.00  0.00           O+0
HETATM   54  P   UNK     0      49.136  35.803   0.000  0.00  0.00           P+0
HETATM   55  O   UNK     0      48.017  34.746   0.000  0.00  0.00           O+0
HETATM   56  O   UNK     0      50.256  36.861   0.000  0.00  0.00           O+0
HETATM   57  O   UNK     0      50.194  34.684   0.000  0.00  0.00           O+0
HETATM   58  C   UNK     0      51.692  35.040   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0      52.750  33.921   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0      54.248  34.277   0.000  0.00  0.00           C+0
HETATM   61  O   UNK     0      55.305  33.157   0.000  0.00  0.00           O+0
HETATM   62  C   UNK     0      56.804  33.513   0.000  0.00  0.00           C+0
HETATM   63  O   UNK     0      57.244  34.989   0.000  0.00  0.00           O+0
HETATM   64  C   UNK     0      57.861  32.394   0.000  0.00  0.00           C+0
HETATM   65  C   UNK     0      59.359  32.750   0.000  0.00  0.00           C+0
HETATM   66  C   UNK     0      60.417  31.631   0.000  0.00  0.00           C+0
HETATM   67  C   UNK     0      61.915  31.987   0.000  0.00  0.00           C+0
HETATM   68  C   UNK     0      62.973  30.867   0.000  0.00  0.00           C+0
HETATM   69  C   UNK     0      64.471  31.224   0.000  0.00  0.00           C+0
HETATM   70  C   UNK     0      65.529  30.104   0.000  0.00  0.00           C+0
HETATM   71  C   UNK     0      67.027  30.460   0.000  0.00  0.00           C+0
HETATM   72  C   UNK     0      68.084  29.341   0.000  0.00  0.00           C+0
HETATM   73  C   UNK     0      69.583  29.697   0.000  0.00  0.00           C+0
HETATM   74  C   UNK     0      70.640  28.578   0.000  0.00  0.00           C+0
HETATM   75  C   UNK     0      72.138  28.934   0.000  0.00  0.00           C+0
HETATM   76  C   UNK     0      72.579  30.409   0.000  0.00  0.00           C+0
HETATM   77  C   UNK     0      74.077  30.766   0.000  0.00  0.00           C+0
HETATM   78  C   UNK     0      74.518  32.241   0.000  0.00  0.00           C+0
HETATM   79  C   UNK     0      76.016  32.597   0.000  0.00  0.00           C+0
HETATM   80  C   UNK     0      76.457  34.073   0.000  0.00  0.00           C+0
HETATM   81  C   UNK     0      77.955  34.429   0.000  0.00  0.00           C+0
HETATM   82  C   UNK     0      78.396  35.905   0.000  0.00  0.00           C+0
HETATM   83  O   UNK     0      52.309  32.445   0.000  0.00  0.00           O+0
HETATM   84  C   UNK     0      50.811  32.089   0.000  0.00  0.00           C+0
HETATM   85  O   UNK     0      49.753  33.208   0.000  0.00  0.00           O+0
HETATM   86  C   UNK     0      50.370  30.613   0.000  0.00  0.00           C+0
HETATM   87  C   UNK     0      48.872  30.257   0.000  0.00  0.00           C+0
HETATM   88  C   UNK     0      48.431  28.781   0.000  0.00  0.00           C+0
HETATM   89  C   UNK     0      46.933  28.425   0.000  0.00  0.00           C+0
HETATM   90  C   UNK     0      46.492  26.949   0.000  0.00  0.00           C+0
HETATM   91  C   UNK     0      44.994  26.593   0.000  0.00  0.00           C+0
HETATM   92  C   UNK     0      44.553  25.118   0.000  0.00  0.00           C+0
HETATM   93  C   UNK     0      43.055  24.762   0.000  0.00  0.00           C+0
HETATM   94  C   UNK     0      42.614  23.286   0.000  0.00  0.00           C+0
HETATM   95  C   UNK     0      41.116  22.930   0.000  0.00  0.00           C+0
HETATM   96  C   UNK     0      40.675  21.454   0.000  0.00  0.00           C+0
HETATM   97  C   UNK     0      41.733  20.335   0.000  0.00  0.00           C+0
HETATM   98  C   UNK     0      41.292  18.859   0.000  0.00  0.00           C+0
HETATM   99  C   UNK     0      42.350  17.740   0.000  0.00  0.00           C+0
HETATM  100  C   UNK     0      41.909  16.264   0.000  0.00  0.00           C+0
HETATM  101  C   UNK     0      42.967  15.145   0.000  0.00  0.00           C+0
HETATM  102  C   UNK     0      42.526  13.669   0.000  0.00  0.00           C+0
HETATM  103  H   UNK     0      35.916  38.144   0.000  0.00  0.00           H+0
HETATM  104  H   UNK     0      53.807  32.801   0.000  0.00  0.00           H+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21                                                       
CONECT   21   20   22   43  103                                             
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   39                                                       
CONECT   39   38   40                                                       
CONECT   40   39   41                                                       
CONECT   41   40   42                                                       
CONECT   42   41                                                            
CONECT   43   21   44                                                       
CONECT   44   43   45                                                       
CONECT   45   44   46   47   48                                             
CONECT   46   45                                                            
CONECT   47   45                                                            
CONECT   48   45   49                                                       
CONECT   49   48   50                                                       
CONECT   50   49   51   52                                                  
CONECT   51   50                                                            
CONECT   52   50   53                                                       
CONECT   53   52   54                                                       
CONECT   54   53   55   56   57                                             
CONECT   55   54                                                            
CONECT   56   54                                                            
CONECT   57   54   58                                                       
CONECT   58   57   59                                                       
CONECT   59   58   60   83  104                                             
CONECT   60   59   61                                                       
CONECT   61   60   62                                                       
CONECT   62   61   63   64                                                  
CONECT   63   62                                                            
CONECT   64   62   65                                                       
CONECT   65   64   66                                                       
CONECT   66   65   67                                                       
CONECT   67   66   68                                                       
CONECT   68   67   69                                                       
CONECT   69   68   70                                                       
CONECT   70   69   71                                                       
CONECT   71   70   72                                                       
CONECT   72   71   73                                                       
CONECT   73   72   74                                                       
CONECT   74   73   75                                                       
CONECT   75   74   76                                                       
CONECT   76   75   77                                                       
CONECT   77   76   78                                                       
CONECT   78   77   79                                                       
CONECT   79   78   80                                                       
CONECT   80   79   81                                                       
CONECT   81   80   82                                                       
CONECT   82   81                                                            
CONECT   83   59   84                                                       
CONECT   84   83   85   86                                                  
CONECT   85   84                                                            
CONECT   86   84   87                                                       
CONECT   87   86   88                                                       
CONECT   88   87   89                                                       
CONECT   89   88   90                                                       
CONECT   90   89   91                                                       
CONECT   91   90   92                                                       
CONECT   92   91   93                                                       
CONECT   93   92   94                                                       
CONECT   94   93   95                                                       
CONECT   95   94   96                                                       
CONECT   96   95   97                                                       
CONECT   97   96   98                                                       
CONECT   98   97   99                                                       
CONECT   99   98  100                                                       
CONECT  100   99  101                                                       
CONECT  101  100  102                                                       
CONECT  102  101                                                            
CONECT  103   21                                                            
CONECT  104   59                                                            
MASTER        0    0    0    0    0    0    0    0  104    0  206    0
END

Download
3D PDB for NP0338948 (CL(20:2(11Z,14Z)/18:2(9Z,12Z)/18:2(9Z,12Z)/18:1(11Z)))
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SMILES for NP0338948 (CL(20:2(11Z,14Z)/18:2(9Z,12Z)/18:2(9Z,12Z)/18:1(11Z)))
[H][C@@](COC(=O)CCCCCCCC=CCC=CCCCCC)(COP(O)(=O)OCC(O)COP(O)(=O)OC[C@@]([H])(COC(=O)CCCCCCCCCC=CCC=CCCCCC)OC(=O)CCCCCCCC=CCC=CCCCCC)OC(=O)CCCCCCCCCC=CCCCCCC
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INCHI for NP0338948 (CL(20:2(11Z,14Z)/18:2(9Z,12Z)/18:2(9Z,12Z)/18:1(11Z)))
InChI=1S/C83H148O17P2/c1-5-9-13-17-21-25-29-33-37-38-42-44-48-52-56-60-64-68-81(86)94-74-79(100-83(88)70-66-62-58-54-50-46-41-36-32-28-24-20-16-12-8-4)76-98-102(91,92)96-72-77(84)71-95-101(89,90)97-75-78(99-82(87)69-65-61-57-53-49-45-40-35-31-27-23-19-15-11-7-3)73-93-80(85)67-63-59-55-51-47-43-39-34-30-26-22-18-14-10-6-2/h21-22,24-28,31,33-34,36-37,39,41,77-79,84H,5-20,23,29-30,32,35,38,40,42-76H2,1-4H3,(H,89,90)(H,91,92)/t77?,78-,79-/m1/s1
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View in JSmol
SynonymsNot Available
Chemical FormulaC83H148O17P2
Average Mass1480.0005 Da
Monoisotopic Mass1479.01918 Da
IUPAC Name[2-hydroxy-3-({hydroxy[(2R)-2-(octadec-11-enoyloxy)-3-(octadeca-9,12-dienoyloxy)propoxy]phosphoryl}oxy)propoxy][(2R)-3-(icosa-11,14-dienoyloxy)-2-(octadeca-9,12-dienoyloxy)propoxy]phosphinic acid
Traditional Name2-hydroxy-3-{[hydroxy(2R)-2-(octadec-11-enoyloxy)-3-(octadeca-9,12-dienoyloxy)propoxyphosphoryl]oxy}propoxy(2R)-3-(icosa-11,14-dienoyloxy)-2-(octadeca-9,12-dienoyloxy)propoxyphosphinic acid
CAS Registry NumberNot Available
SMILES
[H][C@@](COC(=O)CCCCCCCC=CCC=CCCCCC)(COP(O)(=O)OCC(O)COP(O)(=O)OC[C@@]([H])(COC(=O)CCCCCCCCCC=CCC=CCCCCC)OC(=O)CCCCCCCC=CCC=CCCCCC)OC(=O)CCCCCCCCCC=CCCCCCC
InChI Identifier
InChI=1S/C83H148O17P2/c1-5-9-13-17-21-25-29-33-37-38-42-44-48-52-56-60-64-68-81(86)94-74-79(100-83(88)70-66-62-58-54-50-46-41-36-32-28-24-20-16-12-8-4)76-98-102(91,92)96-72-77(84)71-95-101(89,90)97-75-78(99-82(87)69-65-61-57-53-49-45-40-35-31-27-23-19-15-11-7-3)73-93-80(85)67-63-59-55-51-47-43-39-34-30-26-22-18-14-10-6-2/h21-22,24-28,31,33-34,36-37,39,41,77-79,84H,5-20,23,29-30,32,35,38,40,42-76H2,1-4H3,(H,89,90)(H,91,92)/t77?,78-,79-/m1/s1
InChI KeyQSHDOHMGNDDGRW-FIDHOYNDSA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of OriginNot 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.
KingdomOrganic compounds  
Super ClassLipids and lipid-like molecules  
ClassGlycerophospholipids  
Sub ClassGlycerophosphoglycerophosphoglycerols  
Direct ParentCardiolipins  
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 FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP9.27ALOGPS
logP25.63ChemAxon
logS-7.3ALOGPS
pKa (Strongest Acidic)1.59ChemAxon
pKa (Strongest Basic)-3.4ChemAxon
Physiological Charge-2ChemAxon
Hydrogen Acceptor Count9ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area236.95 ŲChemAxon
Rotatable Bond Count81ChemAxon
Refractivity423.93 m³·mol⁻¹ChemAxon
Polarizability179.33 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB027412  
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem CompoundNot Available
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available