Showing metabocard for 1,2-dihexadecanoyl-sn-glycero-3-phospho-(1D-myo-inositol-3,5-phosphate) (MMDBc0055125)

Record Information
Version1.0
StatusDetected and Quantified
Creation Date2022-06-17 19:44:04 UTC
Update Date2022-08-12 20:09:14 UTC
Metabolite IDMMDBc0055125
Metabolite Identification
Common Name1,2-dihexadecanoyl-sn-glycero-3-phospho-(1D-myo-inositol-3,5-phosphate)
Description1,2-dipalmitoyl-sn-glycero-3-phospho-(1'-D-myo-inositol-3',5'-bisphosphate)(5-) belongs to the class of organic compounds known as 1-phosphatidyl-1d-myo-inositol-3,5-bisphosphates. These are lipids containing a myo-inositol-3,5-bisphosphate attached to the phosphate group of a glycerol-3-phosphate moiety, and two acyl chains linked to the glycerol at the O1- and O2- positions, through ester linkages. Based on a literature review very few articles have been published on 1,2-dipalmitoyl-sn-glycero-3-phospho-(1'-D-myo-inositol-3',5'-bisphosphate)(5-).
Structure
MOLSDFPDBSMILESInChI

MOL for #<Metabolite:0x00007feca8777968>


  Mrv1652306172221442D          

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M  CHG  5  47  -1  48  -1  50  -1  51  -1  53  -1
M  END
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3D MOL for #<Metabolite:0x00007feca8777968>

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3D SDF for #<Metabolite:0x00007feca8777968>

  Mrv1652306172221442D          

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 33 64  1  1  0  0  0
 36 65  1  6  0  0  0
 37 66  1  1  0  0  0
 38 67  1  6  0  0  0
 39 68  1  1  0  0  0
 40 69  1  1  0  0  0
 41 70  1  1  0  0  0
M  CHG  5  47  -1  48  -1  50  -1  51  -1  53  -1
M  END
> <DATABASE_ID>
MMDBc0055125

> <DATABASE_NAME>
MIME

> <SMILES>
[H][C@@](COC(=O)CCCCCCCCCCCCCCC)(COP([O-])(=O)O[C@@]1([H])[C@]([H])(O)[C@@]([H])(OP([O-])([O-])=O)[C@]([H])(O)[C@@]([H])(OP([O-])([O-])=O)[C@@]1([H])O)OC(=O)CCCCCCCCCCCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C41H81O19P3/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-34(42)55-31-33(57-35(43)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2)32-56-63(53,54)60-41-37(45)39(58-61(47,48)49)36(44)40(38(41)46)59-62(50,51)52/h33,36-41,44-46H,3-32H2,1-2H3,(H,53,54)(H2,47,48,49)(H2,50,51,52)/p-5/t33-,36-,37-,38-,39-,40+,41-/m1/s1

> <INCHI_KEY>
UZMPYXSDDZXMAI-LNNNXZRXSA-I

> <FORMULA>
C41H76O19P3

> <MOLECULAR_WEIGHT>
965.964

> <EXACT_MASS>
965.422109121

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_ATOM_COUNT>
139

> <JCHEM_AVERAGE_POLARIZABILITY>
102.56815096702314

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
-5

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_LOGP>
8.746923827333333

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-5

> <JCHEM_PKA>
1.3493695259181724

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.8112160389615788

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6880855793590213

> <JCHEM_POLAR_SURFACE_AREA>
316.72000000000014

> <JCHEM_REFRACTIVITY>
226.7051000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
42

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_VEBER_RULE>
0

$$$$

Download
3D-SDF for #<Metabolite:0x00007feca8777968>
Download
PDB for #<Metabolite:0x00007feca8777968>
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      19.607  14.877   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      43.614  16.417   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      19.607  16.417   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      42.280  17.187   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      20.941  17.187   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      42.280  18.727   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      20.941  18.727   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      40.946  19.497   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      22.275  19.497   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      40.946  21.037   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      22.275  21.037   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      39.613  21.807   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      23.608  21.807   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      39.613  23.347   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      23.608  23.347   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      38.279  24.117   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      24.942  24.117   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      38.279  25.657   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      24.942  25.657   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      36.945  26.427   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      26.276  26.427   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      36.945  27.967   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      26.276  27.967   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      35.612  28.737   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      27.609  28.737   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      35.612  30.277   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      27.609  30.277   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      34.278  31.047   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      28.943  31.047   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      34.278  32.587   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      30.277  34.897   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      31.610  37.207   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      31.610  35.667   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      28.943  32.587   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      32.944  33.357   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      30.483  42.542   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      28.173  41.208   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      30.483  39.874   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      28.943  42.542   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      31.253  41.208   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      28.943  39.874   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0      27.609  33.357   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0      31.610  32.587   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0      31.253  43.875   0.000  0.00  0.00           O+0
HETATM   45  O   UNK     0      26.633  41.208   0.000  0.00  0.00           O+0
HETATM   46  O   UNK     0      31.253  38.540   0.000  0.00  0.00           O+0
HETATM   47  O   UNK     0      30.277  44.439   0.000  0.00  0.00           O-1
HETATM   48  O   UNK     0      27.609  45.979   0.000  0.00  0.00           O-1
HETATM   49  O   UNK     0      29.713  46.543   0.000  0.00  0.00           O+0
HETATM   50  O   UNK     0      32.229  39.104   0.000  0.00  0.00           O-1
HETATM   51  O   UNK     0      34.897  40.644   0.000  0.00  0.00           O-1
HETATM   52  O   UNK     0      34.333  38.540   0.000  0.00  0.00           O+0
HETATM   53  O   UNK     0      27.609  36.437   0.000  0.00  0.00           O-1
HETATM   54  O   UNK     0      29.713  35.873   0.000  0.00  0.00           O+0
HETATM   55  O   UNK     0      30.277  33.357   0.000  0.00  0.00           O+0
HETATM   56  O   UNK     0      30.277  37.977   0.000  0.00  0.00           O+0
HETATM   57  O   UNK     0      32.944  34.897   0.000  0.00  0.00           O+0
HETATM   58  O   UNK     0      28.173  43.875   0.000  0.00  0.00           O+0
HETATM   59  O   UNK     0      32.793  41.208   0.000  0.00  0.00           O+0
HETATM   60  O   UNK     0      28.173  38.540   0.000  0.00  0.00           O+0
HETATM   61  P   UNK     0      28.943  45.209   0.000  0.00  0.00           P+0
HETATM   62  P   UNK     0      33.563  39.874   0.000  0.00  0.00           P+0
HETATM   63  P   UNK     0      28.943  37.207   0.000  0.00  0.00           P+0
HETATM   64  H   UNK     0      30.277  36.437   0.000  0.00  0.00           H+0
HETATM   65  H   UNK     0      29.713  43.875   0.000  0.00  0.00           H+0
HETATM   66  H   UNK     0      27.403  42.542   0.000  0.00  0.00           H+0
HETATM   67  H   UNK     0      29.713  38.540   0.000  0.00  0.00           H+0
HETATM   68  H   UNK     0      29.713  41.208   0.000  0.00  0.00           H+0
HETATM   69  H   UNK     0      32.023  39.874   0.000  0.00  0.00           H+0
HETATM   70  H   UNK     0      27.403  39.874   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                                                       
CONECT   18   16   20                                                       
CONECT   19   17   21                                                       
CONECT   20   18   22                                                       
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   34                                                       
CONECT   30   28   35                                                       
CONECT   31   33   55                                                       
CONECT   32   33   56                                                       
CONECT   33   31   32   57   64                                             
CONECT   34   29   42   55                                                  
CONECT   35   30   43   57                                                  
CONECT   36   39   40   44   65                                             
CONECT   37   39   41   45   66                                             
CONECT   38   40   41   46   67                                             
CONECT   39   36   37   58   68                                             
CONECT   40   36   38   59   69                                             
CONECT   41   37   38   60   70                                             
CONECT   42   34                                                            
CONECT   43   35                                                            
CONECT   44   36                                                            
CONECT   45   37                                                            
CONECT   46   38                                                            
CONECT   47   61                                                            
CONECT   48   61                                                            
CONECT   49   61                                                            
CONECT   50   62                                                            
CONECT   51   62                                                            
CONECT   52   62                                                            
CONECT   53   63                                                            
CONECT   54   63                                                            
CONECT   55   31   34                                                       
CONECT   56   32   63                                                       
CONECT   57   33   35                                                       
CONECT   58   39   61                                                       
CONECT   59   40   62                                                       
CONECT   60   41   63                                                       
CONECT   61   47   48   49   58                                             
CONECT   62   50   51   52   59                                             
CONECT   63   53   54   56   60                                             
CONECT   64   33                                                            
CONECT   65   36                                                            
CONECT   66   37                                                            
CONECT   67   38                                                            
CONECT   68   39                                                            
CONECT   69   40                                                            
CONECT   70   41                                                            
MASTER        0    0    0    0    0    0    0    0   70    0  140    0
END

Download
3D PDB for #<Metabolite:0x00007feca8777968>
Download
SMILES for #<Metabolite:0x00007feca8777968>
[H][C@@](COC(=O)CCCCCCCCCCCCCCC)(COP([O-])(=O)O[C@@]1([H])[C@]([H])(O)[C@@]([H])(OP([O-])([O-])=O)[C@]([H])(O)[C@@]([H])(OP([O-])([O-])=O)[C@@]1([H])O)OC(=O)CCCCCCCCCCCCCCC
Download
INCHI for #<Metabolite:0x00007feca8777968>
InChI=1S/C41H81O19P3/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-34(42)55-31-33(57-35(43)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2)32-56-63(53,54)60-41-37(45)39(58-61(47,48)49)36(44)40(38(41)46)59-62(50,51)52/h33,36-41,44-46H,3-32H2,1-2H3,(H,53,54)(H2,47,48,49)(H2,50,51,52)/p-5/t33-,36-,37-,38-,39-,40+,41-/m1/s1
Download
Synonyms
ValueSource
1,2-Dihexadecanoyl-sn-glycero-3-phospho-(1D-myo-inositol-3,5-phosphate)ChEBI
1,2-Dihexadecanoyl-sn-glycero-3-phospho-(1D-myo-inositol-3,5-phosphoric acid)Generator
1,2-Dipalmitoyl-sn-glycero-3-phospho-(1'-D-myo-inositol-3',5'-bisphosphoric acid)(5-)Generator
Molecular FormulaC41H76O19P3
Average Mass965.964
Monoisotopic Mass965.422109121
IUPAC NameNot Available
Traditional NameNot Available
CAS Registry NumberNot Available
SMILES
[H][C@@](COC(=O)CCCCCCCCCCCCCCC)(COP([O-])(=O)O[C@@]1([H])[C@]([H])(O)[C@@]([H])(OP([O-])([O-])=O)[C@]([H])(O)[C@@]([H])(OP([O-])([O-])=O)[C@@]1([H])O)OC(=O)CCCCCCCCCCCCCCC
InChI Identifier
InChI=1S/C41H81O19P3/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-34(42)55-31-33(57-35(43)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2)32-56-63(53,54)60-41-37(45)39(58-61(47,48)49)36(44)40(38(41)46)59-62(50,51)52/h33,36-41,44-46H,3-32H2,1-2H3,(H,53,54)(H2,47,48,49)(H2,50,51,52)/p-5/t33-,36-,37-,38-,39-,40+,41-/m1/s1
InChI KeyUZMPYXSDDZXMAI-LNNNXZRXSA-I