Showing metabocard for 1',3'-bis-[1-(9Z-octadecenoyl)-sn-glycero-3-phospho]-glycerol (MMDBc0055149)

Record Information
Version1.0
StatusDetected and Quantified
Creation Date2022-06-17 19:44:46 UTC
Update Date2022-08-12 20:09:15 UTC
Metabolite IDMMDBc0055149
Metabolite Identification
Common Name1',3'-bis-[1-(9Z-octadecenoyl)-sn-glycero-3-phospho]-glycerol
Description1,1'-dioleyl 2,2'-dilysocardiolipin(2-) belongs to the class of organic compounds known as 1'-(acyl-sn-glycero-3-phospho),3'-(acyl-sn-glycero-3-phospho)-sn-glycerols. These are glycerophospholipids in which the O1 and O3 oxygen atoms of the central glycerol moiety are each linked to one 1-monoacylglyerol chain. Based on a literature review a significant number of articles have been published on 1,1'-dioleyl 2,2'-dilysocardiolipin(2-).
Structure
MOLSDFPDBSMILESInChI

MOL for #<Metabolite:0x00007f9207acb3b8>


  Mrv1652306172221442D          

 68 67  0  0  1  0            999 V2000
   25.6697   -9.0454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6632    2.0921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.6697   -8.2204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3776    1.6796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.3841   -7.8079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3776    0.8546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.3841   -6.9829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0921    0.4421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 41 67  1  1  0  0  0
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M  CHG  2  51  -1  53  -1
M  END
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3D MOL for #<Metabolite:0x00007f9207acb3b8>

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3D SDF for #<Metabolite:0x00007f9207acb3b8>

  Mrv1652306172221442D          

 68 67  0  0  1  0            999 V2000
   25.6697   -9.0454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   25.6697   -8.2204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3776    1.6796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  CHG  2  51  -1  53  -1
M  END
> <DATABASE_ID>
MMDBc0055149

> <DATABASE_NAME>
MIME

> <SMILES>
[H]\C(CCCCCCCC)=C(/[H])CCCCCCCC(=O)OC[C@@]([H])(O)COP([O-])(=O)OCC(O)COP([O-])(=O)OC[C@]([H])(O)COC(=O)CCCCCCC\C([H])=C(\[H])CCCCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C45H86O15P2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-44(49)55-35-41(46)37-57-61(51,52)59-39-43(48)40-60-62(53,54)58-38-42(47)36-56-45(50)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h17-20,41-43,46-48H,3-16,21-40H2,1-2H3,(H,51,52)(H,53,54)/p-2/b19-17-,20-18-/t41-,42-/m1/s1

> <INCHI_KEY>
TZWVVHWEXQUYPT-YDAWRACYSA-L

> <FORMULA>
C45H84O15P2

> <MOLECULAR_WEIGHT>
927.101

> <EXACT_MASS>
926.529643161

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
146

> <JCHEM_AVERAGE_POLARIZABILITY>
106.50294340553003

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
-2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R)-2-hydroxy-3-[(2-hydroxy-3-{[(2R)-2-hydroxy-3-[(9Z)-octadec-9-enoyloxy]propyl phosphono]oxy}propyl phosphono)oxy]propyl (9Z)-octadec-9-enoate

> <JCHEM_LOGP>
10.925440603333337

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
2.192087790784743

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.5900210458942348

> <JCHEM_PKA_STRONGEST_BASIC>
-3.4040033610194245

> <JCHEM_POLAR_SURFACE_AREA>
230.46999999999997

> <JCHEM_REFRACTIVITY>
241.31270000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
48

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-2-hydroxy-3-[(2-hydroxy-3-{[(2R)-2-hydroxy-3-[(9Z)-octadec-9-enoyloxy]propyl phosphono]oxy}propyl phosphono)oxy]propyl (9Z)-octadec-9-enoate

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for #<Metabolite:0x00007f9207acb3b8>
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PDB for #<Metabolite:0x00007f9207acb3b8>
HEADER    PROTEIN                                 17-JUN-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   17-JUN-22         0                                  
HETATM    1  C   UNK     0      47.917 -16.885   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.238   3.905   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      47.917 -15.345   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.572   3.135   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      49.250 -14.575   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.572   1.595   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      49.250 -13.035   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       3.905   0.825   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      50.584 -12.265   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       3.905  -0.715   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      50.584 -10.725   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       5.239  -1.485   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      51.918  -9.955   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       5.239  -3.025   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      51.918  -8.415   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       6.573  -3.795   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      53.251  -7.645   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       6.573  -5.335   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      53.251  -6.105   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       7.906  -6.105   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      51.918  -5.335   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       9.240  -5.335   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      50.584  -6.105   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      10.574  -6.105   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      49.250  -5.335   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      11.907  -5.335   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      47.917  -6.105   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      13.241  -6.105   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      46.583  -5.335   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      14.575  -5.335   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      45.249  -6.105   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      15.908  -6.105   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      43.916  -5.335   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      17.242  -5.335   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      39.915  -6.105   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      21.243  -6.105   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      37.247  -6.105   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      23.910  -6.105   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      31.913  -6.105   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      29.245  -6.105   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      38.581  -5.335   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      22.577  -5.335   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      30.579  -6.875   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      42.582  -6.105   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      18.576  -6.105   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0      38.581  -3.795   0.000  0.00  0.00           O+0
HETATM   47  O   UNK     0      22.577  -3.795   0.000  0.00  0.00           O+0
HETATM   48  O   UNK     0      30.579  -8.415   0.000  0.00  0.00           O+0
HETATM   49  O   UNK     0      42.582  -7.645   0.000  0.00  0.00           O+0
HETATM   50  O   UNK     0      18.576  -7.645   0.000  0.00  0.00           O+0
HETATM   51  O   UNK     0      33.810  -4.771   0.000  0.00  0.00           O-1
HETATM   52  O   UNK     0      35.350  -7.438   0.000  0.00  0.00           O+0
HETATM   53  O   UNK     0      27.348  -4.771   0.000  0.00  0.00           O-1
HETATM   54  O   UNK     0      25.808  -7.438   0.000  0.00  0.00           O+0
HETATM   55  O   UNK     0      41.248  -5.335   0.000  0.00  0.00           O+0
HETATM   56  O   UNK     0      19.909  -5.335   0.000  0.00  0.00           O+0
HETATM   57  O   UNK     0      35.914  -5.335   0.000  0.00  0.00           O+0
HETATM   58  O   UNK     0      25.244  -5.335   0.000  0.00  0.00           O+0
HETATM   59  O   UNK     0      33.246  -6.875   0.000  0.00  0.00           O+0
HETATM   60  O   UNK     0      27.912  -6.875   0.000  0.00  0.00           O+0
HETATM   61  P   UNK     0      34.580  -6.105   0.000  0.00  0.00           P+0
HETATM   62  P   UNK     0      26.578  -6.105   0.000  0.00  0.00           P+0
HETATM   63  H   UNK     0      54.585  -8.415   0.000  0.00  0.00           H+0
HETATM   64  H   UNK     0       5.239  -6.105   0.000  0.00  0.00           H+0
HETATM   65  H   UNK     0      54.585  -5.335   0.000  0.00  0.00           H+0
HETATM   66  H   UNK     0       7.906  -7.645   0.000  0.00  0.00           H+0
HETATM   67  H   UNK     0      38.581  -6.875   0.000  0.00  0.00           H+0
HETATM   68  H   UNK     0      22.577  -6.875   0.000  0.00  0.00           H+0
CONECT    1    3                                                            
CONECT    2    4                                                            
CONECT    3    1    5                                                       
CONECT    4    2    6                                                       
CONECT    5    3    7                                                       
CONECT    6    4    8                                                       
CONECT    7    5    9                                                       
CONECT    8    6   10                                                       
CONECT    9    7   11                                                       
CONECT   10    8   12                                                       
CONECT   11    9   13                                                       
CONECT   12   10   14                                                       
CONECT   13   11   15                                                       
CONECT   14   12   16                                                       
CONECT   15   13   17                                                       
CONECT   16   14   18                                                       
CONECT   17   15   19   63                                                  
CONECT   18   16   20   64                                                  
CONECT   19   17   21   65                                                  
CONECT   20   18   22   66                                                  
CONECT   21   19   23                                                       
CONECT   22   20   24                                                       
CONECT   23   21   25                                                       
CONECT   24   22   26                                                       
CONECT   25   23   27                                                       
CONECT   26   24   28                                                       
CONECT   27   25   29                                                       
CONECT   28   26   30                                                       
CONECT   29   27   31                                                       
CONECT   30   28   32                                                       
CONECT   31   29   33                                                       
CONECT   32   30   34                                                       
CONECT   33   31   44                                                       
CONECT   34   32   45                                                       
CONECT   35   41   55                                                       
CONECT   36   42   56                                                       
CONECT   37   41   57                                                       
CONECT   38   42   58                                                       
CONECT   39   43   59                                                       
CONECT   40   43   60                                                       
CONECT   41   35   37   46   67                                             
CONECT   42   36   38   47   68                                             
CONECT   43   39   40   48                                                  
CONECT   44   33   49   55                                                  
CONECT   45   34   50   56                                                  
CONECT   46   41                                                            
CONECT   47   42                                                            
CONECT   48   43                                                            
CONECT   49   44                                                            
CONECT   50   45                                                            
CONECT   51   61                                                            
CONECT   52   61                                                            
CONECT   53   62                                                            
CONECT   54   62                                                            
CONECT   55   35   44                                                       
CONECT   56   36   45                                                       
CONECT   57   37   61                                                       
CONECT   58   38   62                                                       
CONECT   59   39   61                                                       
CONECT   60   40   62                                                       
CONECT   61   51   52   57   59                                             
CONECT   62   53   54   58   60                                             
CONECT   63   17                                                            
CONECT   64   18                                                            
CONECT   65   19                                                            
CONECT   66   20                                                            
CONECT   67   41                                                            
CONECT   68   42                                                            
MASTER        0    0    0    0    0    0    0    0   68    0  134    0
END

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3D PDB for #<Metabolite:0x00007f9207acb3b8>
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SMILES for #<Metabolite:0x00007f9207acb3b8>
[H]\C(CCCCCCCC)=C(/[H])CCCCCCCC(=O)OC[C@@]([H])(O)COP([O-])(=O)OCC(O)COP([O-])(=O)OC[C@]([H])(O)COC(=O)CCCCCCC\C([H])=C(\[H])CCCCCCCC
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INCHI for #<Metabolite:0x00007f9207acb3b8>
InChI=1S/C45H86O15P2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-44(49)55-35-41(46)37-57-61(51,52)59-39-43(48)40-60-62(53,54)58-38-42(47)36-56-45(50)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h17-20,41-43,46-48H,3-16,21-40H2,1-2H3,(H,51,52)(H,53,54)/p-2/b19-17-,20-18-/t41-,42-/m1/s1
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Synonyms
ValueSource
1',3'-Bis-[1-(9Z-octadecenoyl)-sn-glycero-3-phospho]-glycerolChEBI
1',3'-Bis[1-(9Z)-octadecenoyl-sn-glycero-3-phospho]glycerol(2-)ChEBI
Dioleyl dilysocardiolipin(2-)ChEBI
Molecular FormulaC45H84O15P2
Average Mass927.101
Monoisotopic Mass926.529643161
IUPAC Name(2R)-2-hydroxy-3-[(2-hydroxy-3-{[(2R)-2-hydroxy-3-[(9Z)-octadec-9-enoyloxy]propyl phosphono]oxy}propyl phosphono)oxy]propyl (9Z)-octadec-9-enoate
Traditional Name(2R)-2-hydroxy-3-[(2-hydroxy-3-{[(2R)-2-hydroxy-3-[(9Z)-octadec-9-enoyloxy]propyl phosphono]oxy}propyl phosphono)oxy]propyl (9Z)-octadec-9-enoate
CAS Registry NumberNot Available
SMILES
[H]\C(CCCCCCCC)=C(/[H])CCCCCCCC(=O)OC[C@@]([H])(O)COP([O-])(=O)OCC(O)COP([O-])(=O)OC[C@]([H])(O)COC(=O)CCCCCCC\C([H])=C(\[H])CCCCCCCC
InChI Identifier
InChI=1S/C45H86O15P2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-44(49)55-35-41(46)37-57-61(51,52)59-39-43(48)40-60-62(53,54)58-38-42(47)36-56-45(50)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h17-20,41-43,46-48H,3-16,21-40H2,1-2H3,(H,51,52)(H,53,54)/p-2/b19-17-,20-18-/t41-,42-/m1/s1
InChI KeyTZWVVHWEXQUYPT-YDAWRACYSA-L