MiMeDB: Showing metabocard for 1,2-dihexadecanoyl-sn-glycero-3-phospho-(1D-myo-inositol-3-phosphate) (MMDBc0055123)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2022-06-17 19:44:01 UTC

Update Date

2022-08-12 20:09:14 UTC

Metabolite ID

MMDBc0055123

Metabolite Identification

Common Name

1,2-dihexadecanoyl-sn-glycero-3-phospho-(1D-myo-inositol-3-phosphate)

Description

1,2-dipalmitoyl-sn-glycero-3-phospho-(1'D-myo-inositol-3'-phosphate)(3-) belongs to the class of organic compounds known as 1-phosphatidyl-1d-myo-inositol-3-phosphates. These are lipids containing a myo-inositol-3-phosphate 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'-phosphate)(3-).

Structure

MOL SDF PDB SMILES InChI


  Mrv1652306172221442D          

 66 66  0  0  1  0            999 V2000
   -2.3645   12.6690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4960   13.4940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3645   13.4940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7815   13.9065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6500   13.9065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7815   14.7315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6500   14.7315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0671   15.1440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9355   15.1440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0671   15.9690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9355   15.9690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3526   16.3815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2211   16.3815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3526   17.2065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2211   17.2065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6381   17.6190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4934   17.6190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6381   18.4440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4934   18.4440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9237   18.8565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.3513   23.3940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.6368   27.4894    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6368   26.0605    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9224   22.5690    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0658   22.1565    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6993   26.7749    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8743   28.2039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.3993   26.7749    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.8118   26.0605    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  7  5  1  0  0  0  0
  8  6  1  0  0  0  0
  9  7  1  0  0  0  0
 10  8  1  0  0  0  0
 11  9  1  0  0  0  0
 12 10  1  0  0  0  0
 13 11  1  0  0  0  0
 14 12  1  0  0  0  0
 15 13  1  0  0  0  0
 16 14  1  0  0  0  0
 17 15  1  0  0  0  0
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 21 19  1  0  0  0  0
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 23 21  1  0  0  0  0
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 25 23  1  0  0  0  0
 26 24  1  0  0  0  0
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 33 31  1  0  0  0  0
 33 32  1  0  0  0  0
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 37 36  1  0  0  0  0
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 40 37  1  0  0  0  0
 40 39  1  0  0  0  0
 41 38  1  0  0  0  0
 41 39  1  0  0  0  0
 42 34  2  0  0  0  0
 43 35  2  0  0  0  0
 36 44  1  6  0  0  0
 37 45  1  1  0  0  0
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 39 47  1  6  0  0  0
 53 31  1  0  0  0  0
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 33 55  1  1  0  0  0
 55 35  1  0  0  0  0
 40 56  1  1  0  0  0
 41 57  1  6  0  0  0
 58 48  1  0  0  0  0
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 33 60  1  1  0  0  0
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 37 62  1  6  0  0  0
 38 63  1  6  0  0  0
 39 64  1  1  0  0  0
 40 65  1  1  0  0  0
 41 66  1  1  0  0  0
M  CHG  3  48  -1  49  -1  51  -1
M  END


  Mrv1652306172221442D          

 66 66  0  0  1  0            999 V2000
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   10.4960   13.4940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.8743   26.7749    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4618   27.4894    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4618   26.0605    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2243   26.7749    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6368   27.4894    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6368   26.0605    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9224   22.5690    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0658   22.1565    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6993   26.7749    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8743   28.2039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8743   25.3460    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3993   26.7749    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3513   28.5059    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.9224   29.3309    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.0493   29.6328    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.2243   25.3460    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6368   28.9184    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    2.6368   24.6315    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    3.3513   24.2190    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   27.4894    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0493   28.2039    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0493   25.3460    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8118   27.4894    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0493   26.7749    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8118   26.0605    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  7  5  1  0  0  0  0
  8  6  1  0  0  0  0
  9  7  1  0  0  0  0
 10  8  1  0  0  0  0
 11  9  1  0  0  0  0
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 43 35  2  0  0  0  0
 36 44  1  6  0  0  0
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 38 46  1  1  0  0  0
 39 47  1  6  0  0  0
 53 31  1  0  0  0  0
 53 34  1  0  0  0  0
 54 32  1  0  0  0  0
 33 55  1  1  0  0  0
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 58 48  1  0  0  0  0
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 58 56  1  0  0  0  0
 59 51  1  0  0  0  0
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 33 60  1  1  0  0  0
 36 61  1  1  0  0  0
 37 62  1  6  0  0  0
 38 63  1  6  0  0  0
 39 64  1  1  0  0  0
 40 65  1  1  0  0  0
 41 66  1  1  0  0  0
M  CHG  3  48  -1  49  -1  51  -1
M  END
> <DATABASE_ID>
MMDBc0055123

> <DATABASE_NAME>
MIME

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

> <INCHI_IDENTIFIER>
InChI=1S/C41H80O16P2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-34(42)53-31-33(55-35(43)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2)32-54-59(51,52)57-41-38(46)36(44)37(45)40(39(41)47)56-58(48,49)50/h33,36-41,44-47H,3-32H2,1-2H3,(H,51,52)(H2,48,49,50)/p-3/t33-,36+,37+,38-,39-,40-,41+/m1/s1

> <INCHI_KEY>
SZPQTEWIRPXBTC-KFOWTEFUSA-K

> <FORMULA>
C41H77O16P2

> <MOLECULAR_WEIGHT>
888.0

> <EXACT_MASS>
887.470331135

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
136

> <JCHEM_AVERAGE_POLARIZABILITY>
100.05232930731877

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
-3

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_LOGP>
8.870489858666666

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
1.9166523982543264

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.0756803498311691

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6477611462617663

> <JCHEM_POLAR_SURFACE_AREA>
264.53

> <JCHEM_REFRACTIVITY>
218.07560000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
40

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_VEBER_RULE>
0

$$$$

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      -4.414  23.649   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      19.593  25.189   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -4.414  25.189   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      18.259  25.959   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -3.080  25.959   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      18.259  27.499   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -3.080  27.499   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      16.925  28.269   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.746  28.269   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      16.925  29.809   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -1.746  29.809   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      15.592  30.579   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -0.413  30.579   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      15.592  32.119   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -0.413  32.119   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      14.258  32.889   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       0.921  32.889   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      14.258  34.429   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       0.921  34.429   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      12.924  35.199   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       2.255  35.199   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      12.924  36.739   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       2.255  36.739   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      11.590  37.509   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       3.588  37.509   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      11.590  39.049   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       3.588  39.049   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      10.257  39.819   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       4.922  39.819   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      10.257  41.359   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       6.256  43.669   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       7.589  45.979   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       7.589  44.439   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       4.922  41.359   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       8.923  42.129   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       7.232  49.980   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       6.462  51.314   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       6.462  48.646   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       4.152  49.980   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       4.922  51.314   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       4.922  48.646   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0       3.588  42.129   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0       7.589  41.359   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0       8.772  49.980   0.000  0.00  0.00           O+0
HETATM   45  O   UNK     0       7.232  52.647   0.000  0.00  0.00           O+0
HETATM   46  O   UNK     0       7.232  47.313   0.000  0.00  0.00           O+0
HETATM   47  O   UNK     0       2.612  49.980   0.000  0.00  0.00           O+0
HETATM   48  O   UNK     0       6.256  53.211   0.000  0.00  0.00           O-1
HETATM   49  O   UNK     0       3.588  54.751   0.000  0.00  0.00           O-1
HETATM   50  O   UNK     0       5.692  55.315   0.000  0.00  0.00           O+0
HETATM   51  O   UNK     0       3.588  45.209   0.000  0.00  0.00           O-1
HETATM   52  O   UNK     0       5.692  44.645   0.000  0.00  0.00           O+0
HETATM   53  O   UNK     0       6.256  42.129   0.000  0.00  0.00           O+0
HETATM   54  O   UNK     0       6.256  46.749   0.000  0.00  0.00           O+0
HETATM   55  O   UNK     0       8.923  43.669   0.000  0.00  0.00           O+0
HETATM   56  O   UNK     0       4.152  52.647   0.000  0.00  0.00           O+0
HETATM   57  O   UNK     0       4.152  47.313   0.000  0.00  0.00           O+0
HETATM   58  P   UNK     0       4.922  53.981   0.000  0.00  0.00           P+0
HETATM   59  P   UNK     0       4.922  45.979   0.000  0.00  0.00           P+0
HETATM   60  H   UNK     0       6.256  45.209   0.000  0.00  0.00           H+0
HETATM   61  H   UNK     0       8.002  51.314   0.000  0.00  0.00           H+0
HETATM   62  H   UNK     0       5.692  52.647   0.000  0.00  0.00           H+0
HETATM   63  H   UNK     0       5.692  47.313   0.000  0.00  0.00           H+0
HETATM   64  H   UNK     0       3.382  51.314   0.000  0.00  0.00           H+0
HETATM   65  H   UNK     0       5.692  49.980   0.000  0.00  0.00           H+0
HETATM   66  H   UNK     0       3.382  48.646   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   53                                                       
CONECT   32   33   54                                                       
CONECT   33   31   32   55   60                                             
CONECT   34   29   42   53                                                  
CONECT   35   30   43   55                                                  
CONECT   36   37   38   44   61                                             
CONECT   37   36   40   45   62                                             
CONECT   38   36   41   46   63                                             
CONECT   39   40   41   47   64                                             
CONECT   40   37   39   56   65                                             
CONECT   41   38   39   57   66                                             
CONECT   42   34                                                            
CONECT   43   35                                                            
CONECT   44   36                                                            
CONECT   45   37                                                            
CONECT   46   38                                                            
CONECT   47   39                                                            
CONECT   48   58                                                            
CONECT   49   58                                                            
CONECT   50   58                                                            
CONECT   51   59                                                            
CONECT   52   59                                                            
CONECT   53   31   34                                                       
CONECT   54   32   59                                                       
CONECT   55   33   35                                                       
CONECT   56   40   58                                                       
CONECT   57   41   59                                                       
CONECT   58   48   49   50   56                                             
CONECT   59   51   52   54   57                                             
CONECT   60   33                                                            
CONECT   61   36                                                            
CONECT   62   37                                                            
CONECT   63   38                                                            
CONECT   64   39                                                            
CONECT   65   40                                                            
CONECT   66   41                                                            
MASTER        0    0    0    0    0    0    0    0   66    0  132    0
END

Synonyms

Value	Source
1,2-Dihexadecanoyl-sn-glycero-3-phospho-(1D-myo-inositol-3-phosphate)	ChEBI
1,2-Dihexadecanoyl-sn-glycero-3-phospho-(1D-myo-inositol-3-phosphoric acid)	Generator
1,2-Dipalmitoyl-sn-glycero-3-phospho-(1'd-myo-inositol-3'-phosphoric acid)(3-)	Generator

Molecular Formula

C₄₁H₇₇O₁₆P₂

Average Mass

888.0

Monoisotopic Mass

887.470331135

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C41H80O16P2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-34(42)53-31-33(55-35(43)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2)32-54-59(51,52)57-41-38(46)36(44)37(45)40(39(41)47)56-58(48,49)50/h33,36-41,44-47H,3-32H2,1-2H3,(H,51,52)(H2,48,49,50)/p-3/t33-,36+,37+,38-,39-,40-,41+/m1/s1

InChI Key

SZPQTEWIRPXBTC-KFOWTEFUSA-K

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 1-phosphatidyl-1d-myo-inositol-3-phosphates. These are lipids containing a myo-inositol-3-phosphate 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.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Glycerophospholipids

Sub Class

Glycerophosphoinositol phosphates

Direct Parent

1-phosphatidyl-1D-myo-inositol-3-phosphates

Alternative Parents

Substituents

1-phosphatidyl-1d-myo-inositol-3-phosphate
Diacylglycerophosphoinositol
Glycerophosphoinositol
Inositol phosphate
Cyclohexanol
Fatty acid ester
Dialkyl phosphate
Cyclitol or derivatives
Dicarboxylic acid or derivatives
Fatty acyl
Alkyl phosphate
Organic phosphoric acid derivative
Phosphoric acid ester
Cyclic alcohol
Secondary alcohol
Carboxylic acid ester
Polyol
Carboxylic acid derivative
Hydrocarbon derivative
Organic oxide
Alcohol
Carbonyl group
Organic oxygen compound
Organooxygen compound
Organic anion
Aliphatic homomonocyclic compound

Molecular Framework

Aliphatic homomonocyclic compounds

External Descriptors

1-phosphatidyl-1D-myo-inositol 3-phosphate(3-) (CHEBI:78995 )
1,2-dipalmitoylglycero-3-phospho-(1'-D-myo-inositol-3'-phosphate)(3-) (CHEBI:78995 )

Functional Ontology

Not Available

Physical Properties

State

Expected Solid

Predicted Properties

Property	Value	Source
logP	8.87	ChemAxon
pKa (Strongest Acidic)	1.08	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	-3	ChemAxon
Hydrogen Acceptor Count	11	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	264.53 Å²	ChemAxon
Rotatable Bond Count	40	ChemAxon
Refractivity	218.08 m³·mol⁻¹	ChemAxon
Polarizability	100.05 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, H₂O, predicted)	2022-08-18	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	2022-08-18	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	2022-08-18	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	2022-08-18	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, H₂O, predicted)	2022-08-18	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	2022-08-18	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, H₂O, predicted)	2022-08-18	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	2022-08-18	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, H₂O, predicted)	2022-08-18	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	2022-08-18	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, H₂O, predicted)	2022-08-18	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	2022-08-18	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, H₂O, predicted)	2022-08-18	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	2022-08-18	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, H₂O, predicted)	2022-08-18	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	2022-08-18	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, H₂O, predicted)	2022-08-18	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	2022-08-18	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, H₂O, predicted)	2022-08-18	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)	2022-08-18	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Associated OMIM IDs

114500 (Colorectal cancer)
610247 (Eosinophilic esophagitis)

Human Proteins and Enzymes

Protein ID	Protein Name	Protein Type	Uniprot ID	Species

Human Pathways

Pathways

Name	SMPDB/PathBank

Metabolic Reactions

Reactions

Reaction ID	Precursor	Product	Enzyme	Reaction Type	Data Source	Reference

Health Effects and Bioactivity

Health Outcome/Bioactivity	Metabolite Response/Effect	Evidence Type	Host and Biospecimen	Data Source	Reference

Microbial Sources

Superkingdom/Kingdom	Phylum	Total species	Hosts and Body Sites	Microbial Links
Eukaryota/Fungi	Ascomycota	1
Bacteria	Actinobacteria	1	Human

Exposure Sources

Source Type	Source Sub-type	Species	Data Source	Reference

Host Biospecimen and Location

Host and Biospecimen	Status	Mean	Std	Min	Max	Units	Age	Sex	Health Condition	Data Source	Reference

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

34448525

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

86289718

PDB ID

Not Available

ChEBI ID

78995

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

General References

Bansal P, Morgat A, Axelsen KB, Muthukrishnan V, Coudert E, Aimo L, Hyka-Nouspikel N, Gasteiger E, Kerhornou A, Neto TB, Pozzato M, Blatter MC, Ignatchenko A, Redaschi N, Bridge A: Rhea, the reaction knowledgebase in 2022. Nucleic Acids Res. 2022 Jan 7;50(D1):D693-D700. doi: 10.1093/nar/gkab1016. [PubMed:34755880 ]

Showing metabocard for 1,2-dihexadecanoyl-sn-glycero-3-phospho-(1D-myo-inositol-3-phosphate) (MMDBc0055123)

MOL for #<Metabolite:0x00007fecf08e0bb8>

3D MOL for #<Metabolite:0x00007fecf08e0bb8>

3D SDF for #<Metabolite:0x00007fecf08e0bb8>

3D-SDF for #<Metabolite:0x00007fecf08e0bb8>

PDB for #<Metabolite:0x00007fecf08e0bb8>

3D PDB for #<Metabolite:0x00007fecf08e0bb8>

SMILES for #<Metabolite:0x00007fecf08e0bb8>

INCHI for #<Metabolite:0x00007fecf08e0bb8>

Structure for #<Metabolite:0x00007fecf08e0bb8>

3D Structure for #<Metabolite:0x00007fecf08e0bb8>