NP-MRD: Showing NP-Card for 2,3-bis[(13-methyltetradecanoyl)oxy]propoxy(3-({2,3-bis[(13-methyltetradecanoyl)oxy]propoxy(hydroxy)phosphoryl}oxy)-2-hydroxypropoxy)phosphinic acid (NP0283787)

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Record Information

Version

1.0

Created at

2022-09-09 11:11:58 UTC

Updated at

2022-09-09 11:11:58 UTC

NP-MRD ID

NP0283787

Secondary Accession Numbers

None

Natural Product Identification

Common Name

2,3-bis[(13-methyltetradecanoyl)oxy]propoxy(3-({2,3-bis[(13-methyltetradecanoyl)oxy]propoxy(hydroxy)phosphoryl}oxy)-2-hydroxypropoxy)phosphinic acid

Description

{2,3-Bis[(13-methyltetradecanoyl)oxy]propoxy}({3-[({2,3-bis[(13-methyltetradecanoyl)oxy]propoxy}(hydroxy)phosphoryl)oxy]-2-hydroxypropoxy})phosphinic acid 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. Based on a literature review very few articles have been published on {2,3-bis[(13-methyltetradecanoyl)oxy]propoxy}({3-[({2,3-bis[(13-methyltetradecanoyl)oxy]propoxy}(hydroxy)phosphoryl)oxy]-2-hydroxypropoxy})phosphinic acid.

Structure

MOL SDF PDB SMILES InChI


  Mrv1652309092213112D          

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M  END


  Mrv1652309092213112D          

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    4.7210  -25.4269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4355  -25.0144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4355  -24.1894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1499  -23.7769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1499  -22.9519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8644  -22.5394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8644  -21.7144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1499  -21.3019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5789  -21.3019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7092  -22.5394    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7092  -21.7144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4237  -21.3019    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9948  -21.3019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9948  -20.4769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2803  -20.0644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2803  -19.2394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4342  -18.8269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4342  -18.0019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1487  -17.5894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1487  -16.7644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8631  -16.3519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8631  -15.5269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5776  -15.1144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5776  -14.2894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8631  -13.8769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2921  -13.8769    0.0000 C   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
  2  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
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 22 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 31 33  1  0  0  0  0
 31 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
 39 41  1  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
 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
 50 51  1  0  0  0  0
 51 52  1  0  0  0  0
 52 53  1  0  0  0  0
 52 54  1  0  0  0  0
 36 55  1  0  0  0  0
 55 56  1  0  0  0  0
 56 57  2  0  0  0  0
 56 58  1  0  0  0  0
 58 59  1  0  0  0  0
 59 60  1  0  0  0  0
 60 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  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
 69 71  1  0  0  0  0
 19 72  1  0  0  0  0
 72 73  1  0  0  0  0
 73 74  2  0  0  0  0
 73 75  1  0  0  0  0
 75 76  1  0  0  0  0
 76 77  1  0  0  0  0
 77 78  1  0  0  0  0
 78 79  1  0  0  0  0
 79 80  1  0  0  0  0
 80 81  1  0  0  0  0
 81 82  1  0  0  0  0
 82 83  1  0  0  0  0
 83 84  1  0  0  0  0
 84 85  1  0  0  0  0
 85 86  1  0  0  0  0
 86 87  1  0  0  0  0
 86 88  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0283787

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C)CCCCCCCCCCCC(=O)OCC(COP(O)(=O)OCC(O)COP(O)(=O)OCC(COC(=O)CCCCCCCCCCCC(C)C)OC(=O)CCCCCCCCCCCC(C)C)OC(=O)CCCCCCCCCCCC(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C69H134O17P2/c1-59(2)45-37-29-21-13-9-17-25-33-41-49-66(71)79-55-64(85-68(73)51-43-35-27-19-11-15-23-31-39-47-61(5)6)57-83-87(75,76)81-53-63(70)54-82-88(77,78)84-58-65(86-69(74)52-44-36-28-20-12-16-24-32-40-48-62(7)8)56-80-67(72)50-42-34-26-18-10-14-22-30-38-46-60(3)4/h59-65,70H,9-58H2,1-8H3,(H,75,76)(H,77,78)

> <INCHI_KEY>
MGXGXTJMLMXAOR-UHFFFAOYSA-N

> <FORMULA>
C69H134O17P2

> <MOLECULAR_WEIGHT>
1297.762

> <EXACT_MASS>
1296.909626851

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
222

> <JCHEM_AVERAGE_POLARIZABILITY>
158.38129055559526

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{2,3-bis[(13-methyltetradecanoyl)oxy]propoxy}({3-[({2,3-bis[(13-methyltetradecanoyl)oxy]propoxy}(hydroxy)phosphoryl)oxy]-2-hydroxypropoxy})phosphinic acid

> <JCHEM_LOGP>
21.30464412666667

> <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>
351.4880999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
70

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
2,3-bis[(13-methyltetradecanoyl)oxy]propoxy(3-({2,3-bis[(13-methyltetradecanoyl)oxy]propoxy(hydroxy)phosphoryl}oxy)-2-hydroxypropoxy)phosphinic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 09-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   09-SEP-22         0                                  
HETATM    1  C   UNK     0     -15.194 -24.364   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0     -15.194 -25.904   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0     -16.527 -26.674   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0     -13.860 -26.674   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0     -13.860 -28.214   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0     -12.526 -28.984   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0     -12.526 -30.524   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0     -11.193 -31.294   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0     -11.193 -32.834   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -9.859 -33.604   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -9.859 -35.144   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -8.525 -35.914   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -8.525 -37.454   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -7.192 -38.224   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -7.192 -39.764   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      -8.525 -40.534   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0      -5.858 -40.534   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0      -5.858 -42.074   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -4.524 -42.844   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -4.524 -44.384   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      -3.191 -45.154   0.000  0.00  0.00           O+0
HETATM   22  P   UNK     0      -3.191 -46.694   0.000  0.00  0.00           P+0
HETATM   23  O   UNK     0      -4.731 -46.694   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0      -1.651 -46.694   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0      -3.191 -48.234   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0      -1.857 -49.004   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -1.857 -50.544   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      -3.191 -51.314   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0      -0.523 -51.314   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      -0.523 -52.854   0.000  0.00  0.00           O+0
HETATM   31  P   UNK     0       0.810 -53.624   0.000  0.00  0.00           P+0
HETATM   32  O   UNK     0       0.040 -54.957   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0       1.580 -52.290   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0       2.144 -54.394   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0       2.144 -55.934   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       3.478 -56.704   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       3.478 -58.244   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0       4.812 -59.014   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0       4.812 -60.554   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0       3.478 -61.324   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0       6.145 -61.324   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       6.145 -62.864   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       7.479 -63.634   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       7.479 -65.174   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       8.813 -65.944   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       8.813 -67.484   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      10.146 -68.254   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      10.146 -69.794   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      11.480 -70.564   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      11.480 -72.104   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      12.814 -72.874   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      12.814 -74.414   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      14.147 -75.184   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      11.480 -75.184   0.000  0.00  0.00           C+0
HETATM   55  O   UNK     0       4.812 -55.934   0.000  0.00  0.00           O+0
HETATM   56  C   UNK     0       4.812 -54.394   0.000  0.00  0.00           C+0
HETATM   57  O   UNK     0       3.478 -53.624   0.000  0.00  0.00           O+0
HETATM   58  C   UNK     0       6.145 -53.624   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0       6.145 -52.084   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0       7.479 -51.314   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0       7.479 -49.774   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0       8.813 -49.004   0.000  0.00  0.00           C+0
HETATM   63  C   UNK     0       8.813 -47.464   0.000  0.00  0.00           C+0
HETATM   64  C   UNK     0      10.146 -46.694   0.000  0.00  0.00           C+0
HETATM   65  C   UNK     0      10.146 -45.154   0.000  0.00  0.00           C+0
HETATM   66  C   UNK     0      11.480 -44.384   0.000  0.00  0.00           C+0
HETATM   67  C   UNK     0      11.480 -42.844   0.000  0.00  0.00           C+0
HETATM   68  C   UNK     0      12.814 -42.074   0.000  0.00  0.00           C+0
HETATM   69  C   UNK     0      12.814 -40.534   0.000  0.00  0.00           C+0
HETATM   70  C   UNK     0      11.480 -39.764   0.000  0.00  0.00           C+0
HETATM   71  C   UNK     0      14.147 -39.764   0.000  0.00  0.00           C+0
HETATM   72  O   UNK     0      -3.191 -42.074   0.000  0.00  0.00           O+0
HETATM   73  C   UNK     0      -3.191 -40.534   0.000  0.00  0.00           C+0
HETATM   74  O   UNK     0      -4.524 -39.764   0.000  0.00  0.00           O+0
HETATM   75  C   UNK     0      -1.857 -39.764   0.000  0.00  0.00           C+0
HETATM   76  C   UNK     0      -1.857 -38.224   0.000  0.00  0.00           C+0
HETATM   77  C   UNK     0      -0.523 -37.454   0.000  0.00  0.00           C+0
HETATM   78  C   UNK     0      -0.523 -35.914   0.000  0.00  0.00           C+0
HETATM   79  C   UNK     0       0.810 -35.144   0.000  0.00  0.00           C+0
HETATM   80  C   UNK     0       0.810 -33.604   0.000  0.00  0.00           C+0
HETATM   81  C   UNK     0       2.144 -32.834   0.000  0.00  0.00           C+0
HETATM   82  C   UNK     0       2.144 -31.294   0.000  0.00  0.00           C+0
HETATM   83  C   UNK     0       3.478 -30.524   0.000  0.00  0.00           C+0
HETATM   84  C   UNK     0       3.478 -28.984   0.000  0.00  0.00           C+0
HETATM   85  C   UNK     0       4.812 -28.214   0.000  0.00  0.00           C+0
HETATM   86  C   UNK     0       4.812 -26.674   0.000  0.00  0.00           C+0
HETATM   87  C   UNK     0       3.478 -25.904   0.000  0.00  0.00           C+0
HETATM   88  C   UNK     0       6.145 -25.904   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    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   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20   72                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23   24   25                                             
CONECT   23   22                                                            
CONECT   24   22                                                            
CONECT   25   22   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32   33   34                                             
CONECT   32   31                                                            
CONECT   33   31                                                            
CONECT   34   31   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35   37   55                                                  
CONECT   37   36   38                                                       
CONECT   38   37   39                                                       
CONECT   39   38   40   41                                                  
CONECT   40   39                                                            
CONECT   41   39   42                                                       
CONECT   42   41   43                                                       
CONECT   43   42   44                                                       
CONECT   44   43   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   54                                                  
CONECT   53   52                                                            
CONECT   54   52                                                            
CONECT   55   36   56                                                       
CONECT   56   55   57   58                                                  
CONECT   57   56                                                            
CONECT   58   56   59                                                       
CONECT   59   58   60                                                       
CONECT   60   59   61                                                       
CONECT   61   60   62                                                       
CONECT   62   61   63                                                       
CONECT   63   62   64                                                       
CONECT   64   63   65                                                       
CONECT   65   64   66                                                       
CONECT   66   65   67                                                       
CONECT   67   66   68                                                       
CONECT   68   67   69                                                       
CONECT   69   68   70   71                                                  
CONECT   70   69                                                            
CONECT   71   69                                                            
CONECT   72   19   73                                                       
CONECT   73   72   74   75                                                  
CONECT   74   73                                                            
CONECT   75   73   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   85                                                       
CONECT   85   84   86                                                       
CONECT   86   85   87   88                                                  
CONECT   87   86                                                            
CONECT   88   86                                                            
MASTER        0    0    0    0    0    0    0    0   88    0  174    0
END

View in JSmol

Synonyms

Value	Source
{2,3-bis[(13-methyltetradecanoyl)oxy]propoxy}({3-[({2,3-bis[(13-methyltetradecanoyl)oxy]propoxy}(hydroxy)phosphoryl)oxy]-2-hydroxypropoxy})phosphinate	Generator

Chemical Formula

C₆₉H₁₃₄O₁₇P₂

Average Mass

1297.7620 Da

Monoisotopic Mass

1296.90963 Da

IUPAC Name

{2,3-bis[(13-methyltetradecanoyl)oxy]propoxy}({3-[({2,3-bis[(13-methyltetradecanoyl)oxy]propoxy}(hydroxy)phosphoryl)oxy]-2-hydroxypropoxy})phosphinic acid

Traditional Name

2,3-bis[(13-methyltetradecanoyl)oxy]propoxy(3-({2,3-bis[(13-methyltetradecanoyl)oxy]propoxy(hydroxy)phosphoryl}oxy)-2-hydroxypropoxy)phosphinic acid

CAS Registry Number

Not Available

SMILES

CC(C)CCCCCCCCCCCC(=O)OCC(COP(O)(=O)OCC(O)COP(O)(=O)OCC(COC(=O)CCCCCCCCCCCC(C)C)OC(=O)CCCCCCCCCCCC(C)C)OC(=O)CCCCCCCCCCCC(C)C

InChI Identifier

InChI=1S/C69H134O17P2/c1-59(2)45-37-29-21-13-9-17-25-33-41-49-66(71)79-55-64(85-68(73)51-43-35-27-19-11-15-23-31-39-47-61(5)6)57-83-87(75,76)81-53-63(70)54-82-88(77,78)84-58-65(86-69(74)52-44-36-28-20-12-16-24-32-40-48-62(7)8)56-80-67(72)50-42-34-26-18-10-14-22-30-38-46-60(3)4/h59-65,70H,9-58H2,1-8H3,(H,75,76)(H,77,78)

InChI Key

MGXGXTJMLMXAOR-UHFFFAOYSA-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
Fatty acid ester
Dialkyl phosphate
Organic phosphoric acid derivative
Phosphoric acid ester
Alkyl phosphate
Fatty acyl
Carboxylic acid ester
Secondary alcohol
Carboxylic acid derivative
Organooxygen compound
Alcohol
Organic oxide
Organic oxygen compound
Hydrocarbon derivative
Carbonyl group
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	21.3	ChemAxon
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	70	ChemAxon
Refractivity	351.49 m³·mol⁻¹	ChemAxon
Polarizability	158.38 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

Not Available

KNApSAcK ID

Not Available

Chemspider ID

78443627

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

139583318

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 2,3-bis[(13-methyltetradecanoyl)oxy]propoxy(3-({2,3-bis[(13-methyltetradecanoyl)oxy]propoxy(hydroxy)phosphoryl}oxy)-2-hydroxypropoxy)phosphinic acid (NP0283787)

MOL for NP0283787 (2,3-bis[(13-methyltetradecanoyl)oxy]propoxy(3-({2,3-bis[(13-methyltetradecanoyl)oxy]propoxy(hydroxy)phosphoryl}oxy)-2-hydroxypropoxy)phosphinic acid)

3D MOL for NP0283787 (2,3-bis[(13-methyltetradecanoyl)oxy]propoxy(3-({2,3-bis[(13-methyltetradecanoyl)oxy]propoxy(hydroxy)phosphoryl}oxy)-2-hydroxypropoxy)phosphinic acid)

3D SDF for NP0283787 (2,3-bis[(13-methyltetradecanoyl)oxy]propoxy(3-({2,3-bis[(13-methyltetradecanoyl)oxy]propoxy(hydroxy)phosphoryl}oxy)-2-hydroxypropoxy)phosphinic acid)

3D-SDF for NP0283787 (2,3-bis[(13-methyltetradecanoyl)oxy]propoxy(3-({2,3-bis[(13-methyltetradecanoyl)oxy]propoxy(hydroxy)phosphoryl}oxy)-2-hydroxypropoxy)phosphinic acid)

PDB for NP0283787 (2,3-bis[(13-methyltetradecanoyl)oxy]propoxy(3-({2,3-bis[(13-methyltetradecanoyl)oxy]propoxy(hydroxy)phosphoryl}oxy)-2-hydroxypropoxy)phosphinic acid)

3D PDB for NP0283787 (2,3-bis[(13-methyltetradecanoyl)oxy]propoxy(3-({2,3-bis[(13-methyltetradecanoyl)oxy]propoxy(hydroxy)phosphoryl}oxy)-2-hydroxypropoxy)phosphinic acid)

SMILES for NP0283787 (2,3-bis[(13-methyltetradecanoyl)oxy]propoxy(3-({2,3-bis[(13-methyltetradecanoyl)oxy]propoxy(hydroxy)phosphoryl}oxy)-2-hydroxypropoxy)phosphinic acid)

INCHI for NP0283787 (2,3-bis[(13-methyltetradecanoyl)oxy]propoxy(3-({2,3-bis[(13-methyltetradecanoyl)oxy]propoxy(hydroxy)phosphoryl}oxy)-2-hydroxypropoxy)phosphinic acid)

Structure for NP0283787 (2,3-bis[(13-methyltetradecanoyl)oxy]propoxy(3-({2,3-bis[(13-methyltetradecanoyl)oxy]propoxy(hydroxy)phosphoryl}oxy)-2-hydroxypropoxy)phosphinic acid)

3D Structure for NP0283787 (2,3-bis[(13-methyltetradecanoyl)oxy]propoxy(3-({2,3-bis[(13-methyltetradecanoyl)oxy]propoxy(hydroxy)phosphoryl}oxy)-2-hydroxypropoxy)phosphinic acid)