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Showing metabocard for 1,2-Dihexadecanoyl-sn-glycero-3-phospho-(1D-myo-inositol-3,4-bisphosphate) (HMDB0250777)

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enzymes (1) Show 1 protein
Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-11 07:53:00 UTC
Update Date2021-09-26 23:02:25 UTC
HMDB IDHMDB0250777
Secondary Accession NumbersNone
Metabolite Identification
Common Name1,2-Dihexadecanoyl-sn-glycero-3-phospho-(1D-myo-inositol-3,4-bisphosphate)
Description1,2-Dihexadecanoyl-sn-glycero-3-phospho-(1D-myo-inositol-3,4-bisphosphate) belongs to the class of organic compounds known as phosphatidylinositol-4,5-bisphosphates. These are phosphatidylinositol bisphosphates in which the two phosphate groups are at C-4 and C-5 of the inositol moiety. Based on a literature review very few articles have been published on 1,2-Dihexadecanoyl-sn-glycero-3-phospho-(1D-myo-inositol-3,4-bisphosphate). This compound has been identified in human blood as reported by (PMID: 31557052 ). 1,2-dihexadecanoyl-sn-glycero-3-phospho-(1d-myo-inositol-3,4-bisphosphate) is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 1,2-Dihexadecanoyl-sn-glycero-3-phospho-(1D-myo-inositol-3,4-bisphosphate) is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.
Structure
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0250777 (1,2-Dihexadecanoyl-sn-glycero-3-phospho-(1D-myo-inositol-3,4-bisphosphate))


  Mrv1652309112109532D          

 63 63  0  0  0  0            999 V2000
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M  END
Download

3D MOL for HMDB0250777 (1,2-Dihexadecanoyl-sn-glycero-3-phospho-(1D-myo-inositol-3,4-bisphosphate))

HMDB0250777
     RDKit          3D
1,2-Dihexadecanoyl-sn-glycero-3-phospho-(1D-myo-inositol-3,4-bisphosphate)
144144  0  0  0  0  0  0  0  0999 V2000
   -0.6658    0.5495   -0.7189 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

3D SDF for HMDB0250777 (1,2-Dihexadecanoyl-sn-glycero-3-phospho-(1D-myo-inositol-3,4-bisphosphate))


  Mrv1652309112109532D          

 63 63  0  0  0  0            999 V2000
    7.8592    7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881    7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026    8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171    7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315    8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460    7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605    8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749    7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894    8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0039    7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7184    8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   17.1473    8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   18.5762    8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   20.0052    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2907    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2907    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0052    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0052    5.7750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.5762    4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.5762    5.7750    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   19.4012    5.7750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   18.5762    6.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.5762    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.8618    3.7125    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   18.2743    4.4270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.4493    2.9980    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.1473    4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.0052    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.4341    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.4341    8.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.1486    7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1486    7.0125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.8631    8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5775    7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2920    8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   25.7210    8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.4354    7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.1499    8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.8644    7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.5788    8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.2933    7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.0078    8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.7223    7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.4367    8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.1512    7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.8657    8.2500    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
  3  4  1  0  0  0  0
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  5  6  1  0  0  0  0
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  7  8  1  0  0  0  0
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M  END
> <DATABASE_ID>
HMDB0250777

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCCCCCCCCCCCC(=O)OCC(COP(O)(=O)OC1C(O)C(O)C(OP(O)(O)=O)C(OP(O)(O)=O)C1O)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)60-39-36(44)37(45)40(58-61(47,48)49)41(38(39)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)

> <INCHI_KEY>
HKWJHKSHEWVOSS-UHFFFAOYSA-N

> <FORMULA>
C41H81O19P3

> <MOLECULAR_WEIGHT>
971.001

> <EXACT_MASS>
970.458491382

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_ATOM_COUNT>
144

> <JCHEM_AVERAGE_POLARIZABILITY>
105.1585385523066

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{[4-({[2,3-bis(hexadecanoyloxy)propoxy](hydroxy)phosphoryl}oxy)-2,3,5-trihydroxy-6-(phosphonooxy)cyclohexyl]oxy}phosphonic acid

> <ALOGPS_LOGP>
4.59

> <JCHEM_LOGP>
8.746923827333333

> <ALOGPS_LOGS>
-3.80

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-5

> <JCHEM_PKA>
1.2072584645996338

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.6267671624744775

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6679537745918793

> <JCHEM_POLAR_SURFACE_AREA>
302.57

> <JCHEM_REFRACTIVITY>
232.31360000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
42

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.54e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(4-{[2,3-bis(hexadecanoyloxy)propoxy(hydroxy)phosphoryl]oxy}-2,3,5-trihydroxy-6-(phosphonooxy)cyclohexyl)oxyphosphonic acid

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0250777 (1,2-Dihexadecanoyl-sn-glycero-3-phospho-(1D-myo-inositol-3,4-bisphosphate))

HMDB0250777
     RDKit          3D
1,2-Dihexadecanoyl-sn-glycero-3-phospho-(1D-myo-inositol-3,4-bisphosphate)
144144  0  0  0  0  0  0  0  0999 V2000
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M  END
Download

PDB for HMDB0250777 (1,2-Dihexadecanoyl-sn-glycero-3-phospho-(1D-myo-inositol-3,4-bisphosphate))

HEADER    PROTEIN                                 11-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-21         0                                  
HETATM    1  C   UNK     0      14.670  14.630   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      16.004  15.400   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      17.338  14.630   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      18.672  15.400   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      20.005  14.630   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      21.339  15.400   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      22.673  14.630   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      24.006  15.400   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      25.340  14.630   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      26.674  15.400   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      28.007  14.630   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      29.341  15.400   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      30.675  14.630   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      32.008  15.400   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      33.342  14.630   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      34.676  15.400   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      34.676  16.940   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0      36.009  14.630   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0      37.343  15.400   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      38.677  14.630   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      38.677  13.090   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      40.010  12.320   0.000  0.00  0.00           O+0
HETATM   23  P   UNK     0      40.010  10.780   0.000  0.00  0.00           P+0
HETATM   24  O   UNK     0      41.550  10.780   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0      38.470  10.780   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0      40.010   9.240   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0      38.677   8.470   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      38.677   6.930   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      37.343   6.160   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      36.009   6.930   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      36.009   8.470   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      37.343   9.240   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      37.343  10.780   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0      34.676   9.240   0.000  0.00  0.00           O+0
HETATM   35  P   UNK     0      34.676  10.780   0.000  0.00  0.00           P+0
HETATM   36  O   UNK     0      36.216  10.780   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0      33.136  10.780   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0      34.676  12.320   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0      34.676   6.160   0.000  0.00  0.00           O+0
HETATM   40  P   UNK     0      33.342   6.930   0.000  0.00  0.00           P+0
HETATM   41  O   UNK     0      34.112   8.264   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0      32.572   5.596   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0      32.008   7.700   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0      37.343   4.620   0.000  0.00  0.00           O+0
HETATM   45  O   UNK     0      40.010   6.160   0.000  0.00  0.00           O+0
HETATM   46  O   UNK     0      40.010  15.400   0.000  0.00  0.00           O+0
HETATM   47  C   UNK     0      41.344  14.630   0.000  0.00  0.00           C+0
HETATM   48  O   UNK     0      41.344  13.090   0.000  0.00  0.00           O+0
HETATM   49  C   UNK     0      42.678  15.400   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      44.011  14.630   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      45.345  15.400   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      46.679  14.630   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      48.012  15.400   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      49.346  14.630   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      50.680  15.400   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0      52.013  14.630   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0      53.347  15.400   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0      54.681  14.630   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0      56.015  15.400   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0      57.348  14.630   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0      58.682  15.400   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0      60.016  14.630   0.000  0.00  0.00           C+0
HETATM   63  C   UNK     0      61.349  15.400   0.000  0.00  0.00           C+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   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21   46                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24   25   26                                             
CONECT   24   23                                                            
CONECT   25   23                                                            
CONECT   26   23   27                                                       
CONECT   27   26   28   32                                                  
CONECT   28   27   29   45                                                  
CONECT   29   28   30   44                                                  
CONECT   30   29   31   39                                                  
CONECT   31   30   32   34                                                  
CONECT   32   31   27   33                                                  
CONECT   33   32                                                            
CONECT   34   31   35                                                       
CONECT   35   34   36   37   38                                             
CONECT   36   35                                                            
CONECT   37   35                                                            
CONECT   38   35                                                            
CONECT   39   30   40                                                       
CONECT   40   39   41   42   43                                             
CONECT   41   40                                                            
CONECT   42   40                                                            
CONECT   43   40                                                            
CONECT   44   29                                                            
CONECT   45   28                                                            
CONECT   46   20   47                                                       
CONECT   47   46   48   49                                                  
CONECT   48   47                                                            
CONECT   49   47   50                                                       
CONECT   50   49   51                                                       
CONECT   51   50   52                                                       
CONECT   52   51   53                                                       
CONECT   53   52   54                                                       
CONECT   54   53   55                                                       
CONECT   55   54   56                                                       
CONECT   56   55   57                                                       
CONECT   57   56   58                                                       
CONECT   58   57   59                                                       
CONECT   59   58   60                                                       
CONECT   60   59   61                                                       
CONECT   61   60   62                                                       
CONECT   62   61   63                                                       
CONECT   63   62                                                            
MASTER        0    0    0    0    0    0    0    0   63    0  126    0
END
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3D PDB for HMDB0250777 (1,2-Dihexadecanoyl-sn-glycero-3-phospho-(1D-myo-inositol-3,4-bisphosphate))

COMPND    HMDB0250777
HETATM    1  C1  UNL     1      -0.666   0.549  -0.719  1.00  0.00           C  
HETATM    2  C2  UNL     1      -0.773   1.991  -0.229  1.00  0.00           C  
HETATM    3  C3  UNL     1      -0.509   2.908  -1.391  1.00  0.00           C  
HETATM    4  C4  UNL     1      -1.475   2.752  -2.514  1.00  0.00           C  
HETATM    5  C5  UNL     1      -2.918   3.029  -2.140  1.00  0.00           C  
HETATM    6  C6  UNL     1      -3.026   4.462  -1.686  1.00  0.00           C  
HETATM    7  C7  UNL     1      -4.443   4.787  -1.340  1.00  0.00           C  
HETATM    8  C8  UNL     1      -4.956   3.944  -0.237  1.00  0.00           C  
HETATM    9  C9  UNL     1      -4.125   4.155   1.008  1.00  0.00           C  
HETATM   10  C10 UNL     1      -4.762   3.254   2.076  1.00  0.00           C  
HETATM   11  C11 UNL     1      -3.918   3.433   3.333  1.00  0.00           C  
HETATM   12  C12 UNL     1      -4.482   2.617   4.467  1.00  0.00           C  
HETATM   13  C13 UNL     1      -3.728   2.698   5.741  1.00  0.00           C  
HETATM   14  C14 UNL     1      -2.302   2.185   5.678  1.00  0.00           C  
HETATM   15  C15 UNL     1      -2.276   0.735   5.287  1.00  0.00           C  
HETATM   16  C16 UNL     1      -0.877   0.203   5.262  1.00  0.00           C  
HETATM   17  O1  UNL     1       0.074   0.972   5.506  1.00  0.00           O  
HETATM   18  O2  UNL     1      -0.587  -1.091   4.988  1.00  0.00           O  
HETATM   19  C17 UNL     1       0.508  -1.859   4.891  1.00  0.00           C  
HETATM   20  C18 UNL     1       1.554  -1.687   3.858  1.00  0.00           C  
HETATM   21  C19 UNL     1       2.624  -0.682   4.067  1.00  0.00           C  
HETATM   22  O3  UNL     1       2.364   0.603   3.672  1.00  0.00           O  
HETATM   23  P1  UNL     1       3.720   1.550   4.010  1.00  0.00           P  
HETATM   24  O4  UNL     1       3.351   2.994   4.235  1.00  0.00           O  
HETATM   25  O5  UNL     1       4.417   0.873   5.421  1.00  0.00           O  
HETATM   26  O6  UNL     1       4.904   1.453   2.808  1.00  0.00           O  
HETATM   27  C20 UNL     1       4.556   2.152   1.661  1.00  0.00           C  
HETATM   28  C21 UNL     1       4.401   1.128   0.556  1.00  0.00           C  
HETATM   29  O7  UNL     1       3.615   1.591  -0.479  1.00  0.00           O  
HETATM   30  C22 UNL     1       5.723   0.587   0.104  1.00  0.00           C  
HETATM   31  O8  UNL     1       5.628   0.048  -1.189  1.00  0.00           O  
HETATM   32  C23 UNL     1       6.847   1.585   0.196  1.00  0.00           C  
HETATM   33  O9  UNL     1       7.415   1.500   1.466  1.00  0.00           O  
HETATM   34  P2  UNL     1       9.081   1.225   1.390  1.00  0.00           P  
HETATM   35  O10 UNL     1       9.725   2.186   2.378  1.00  0.00           O  
HETATM   36  O11 UNL     1       9.478  -0.342   1.843  1.00  0.00           O  
HETATM   37  O12 UNL     1       9.663   1.608  -0.152  1.00  0.00           O  
HETATM   38  C24 UNL     1       6.307   3.019   0.073  1.00  0.00           C  
HETATM   39  O13 UNL     1       5.601   3.208  -1.086  1.00  0.00           O  
HETATM   40  P3  UNL     1       6.264   4.322  -2.140  1.00  0.00           P  
HETATM   41  O14 UNL     1       6.839   5.528  -1.434  1.00  0.00           O  
HETATM   42  O15 UNL     1       5.034   4.811  -3.225  1.00  0.00           O  
HETATM   43  O16 UNL     1       7.502   3.655  -3.092  1.00  0.00           O  
HETATM   44  C25 UNL     1       5.496   3.265   1.304  1.00  0.00           C  
HETATM   45  O17 UNL     1       6.393   3.506   2.369  1.00  0.00           O  
HETATM   46  O18 UNL     1       1.121  -1.780   2.523  1.00  0.00           O  
HETATM   47  C26 UNL     1       1.313  -2.900   1.743  1.00  0.00           C  
HETATM   48  O19 UNL     1       1.895  -3.921   2.225  1.00  0.00           O  
HETATM   49  C27 UNL     1       0.865  -2.987   0.337  1.00  0.00           C  
HETATM   50  C28 UNL     1       0.175  -4.287  -0.012  1.00  0.00           C  
HETATM   51  C29 UNL     1      -0.197  -4.167  -1.475  1.00  0.00           C  
HETATM   52  C30 UNL     1      -0.946  -5.387  -1.973  1.00  0.00           C  
HETATM   53  C31 UNL     1      -1.297  -5.193  -3.438  1.00  0.00           C  
HETATM   54  C32 UNL     1      -2.044  -6.419  -3.906  1.00  0.00           C  
HETATM   55  C33 UNL     1      -2.413  -6.303  -5.367  1.00  0.00           C  
HETATM   56  C34 UNL     1      -3.318  -5.132  -5.667  1.00  0.00           C  
HETATM   57  C35 UNL     1      -4.637  -5.251  -4.965  1.00  0.00           C  
HETATM   58  C36 UNL     1      -5.562  -4.116  -5.272  1.00  0.00           C  
HETATM   59  C37 UNL     1      -5.018  -2.812  -4.769  1.00  0.00           C  
HETATM   60  C38 UNL     1      -4.881  -2.812  -3.259  1.00  0.00           C  
HETATM   61  C39 UNL     1      -4.366  -1.505  -2.756  1.00  0.00           C  
HETATM   62  C40 UNL     1      -4.259  -1.411  -1.267  1.00  0.00           C  
HETATM   63  C41 UNL     1      -3.363  -2.393  -0.604  1.00  0.00           C  
HETATM   64  H1  UNL     1      -0.961  -0.075   0.156  1.00  0.00           H  
HETATM   65  H2  UNL     1      -1.318   0.345  -1.564  1.00  0.00           H  
HETATM   66  H3  UNL     1       0.371   0.344  -0.989  1.00  0.00           H  
HETATM   67  H4  UNL     1      -1.777   2.101   0.207  1.00  0.00           H  
HETATM   68  H5  UNL     1       0.001   2.182   0.563  1.00  0.00           H  
HETATM   69  H6  UNL     1       0.505   2.651  -1.802  1.00  0.00           H  
HETATM   70  H7  UNL     1      -0.443   3.937  -0.977  1.00  0.00           H  
HETATM   71  H8  UNL     1      -1.400   1.759  -2.960  1.00  0.00           H  
HETATM   72  H9  UNL     1      -1.200   3.545  -3.272  1.00  0.00           H  
HETATM   73  H10 UNL     1      -3.288   2.294  -1.392  1.00  0.00           H  
HETATM   74  H11 UNL     1      -3.539   2.876  -3.044  1.00  0.00           H  
HETATM   75  H12 UNL     1      -2.321   4.634  -0.868  1.00  0.00           H  
HETATM   76  H13 UNL     1      -2.776   5.092  -2.586  1.00  0.00           H  
HETATM   77  H14 UNL     1      -4.561   5.867  -1.085  1.00  0.00           H  
HETATM   78  H15 UNL     1      -5.122   4.653  -2.234  1.00  0.00           H  
HETATM   79  H16 UNL     1      -6.023   4.189   0.004  1.00  0.00           H  
HETATM   80  H17 UNL     1      -4.944   2.850  -0.426  1.00  0.00           H  
HETATM   81  H18 UNL     1      -3.082   3.937   0.836  1.00  0.00           H  
HETATM   82  H19 UNL     1      -4.224   5.222   1.310  1.00  0.00           H  
HETATM   83  H20 UNL     1      -4.812   2.218   1.749  1.00  0.00           H  
HETATM   84  H21 UNL     1      -5.760   3.710   2.298  1.00  0.00           H  
HETATM   85  H22 UNL     1      -2.917   3.055   3.091  1.00  0.00           H  
HETATM   86  H23 UNL     1      -3.897   4.505   3.539  1.00  0.00           H  
HETATM   87  H24 UNL     1      -4.693   1.576   4.163  1.00  0.00           H  
HETATM   88  H25 UNL     1      -5.502   3.059   4.671  1.00  0.00           H  
HETATM   89  H26 UNL     1      -4.256   2.071   6.500  1.00  0.00           H  
HETATM   90  H27 UNL     1      -3.678   3.722   6.138  1.00  0.00           H  
HETATM   91  H28 UNL     1      -1.914   2.300   6.733  1.00  0.00           H  
HETATM   92  H29 UNL     1      -1.643   2.821   5.053  1.00  0.00           H  
HETATM   93  H30 UNL     1      -2.777   0.600   4.306  1.00  0.00           H  
HETATM   94  H31 UNL     1      -2.925   0.193   6.015  1.00  0.00           H  
HETATM   95  H32 UNL     1       0.155  -2.954   4.775  1.00  0.00           H  
HETATM   96  H33 UNL     1       1.063  -1.912   5.881  1.00  0.00           H  
HETATM   97  H34 UNL     1       2.154  -2.703   3.975  1.00  0.00           H  
HETATM   98  H35 UNL     1       2.842  -0.643   5.161  1.00  0.00           H  
HETATM   99  H36 UNL     1       3.535  -1.009   3.496  1.00  0.00           H  
HETATM  100  H37 UNL     1       4.440   1.584   6.117  1.00  0.00           H  
HETATM  101  H38 UNL     1       3.554   2.612   1.841  1.00  0.00           H  
HETATM  102  H39 UNL     1       3.837   0.263   1.008  1.00  0.00           H  
HETATM  103  H40 UNL     1       2.986   2.266  -0.157  1.00  0.00           H  
HETATM  104  H41 UNL     1       6.026  -0.283   0.756  1.00  0.00           H  
HETATM  105  H42 UNL     1       4.673   0.034  -1.420  1.00  0.00           H  
HETATM  106  H43 UNL     1       7.646   1.434  -0.539  1.00  0.00           H  
HETATM  107  H44 UNL     1       8.795  -1.006   1.513  1.00  0.00           H  
HETATM  108  H45 UNL     1      10.018   0.753  -0.528  1.00  0.00           H  
HETATM  109  H46 UNL     1       7.230   3.668   0.123  1.00  0.00           H  
HETATM  110  H47 UNL     1       5.132   4.347  -4.105  1.00  0.00           H  
HETATM  111  H48 UNL     1       7.296   2.708  -3.345  1.00  0.00           H  
HETATM  112  H49 UNL     1       4.964   4.247   1.144  1.00  0.00           H  
HETATM  113  H50 UNL     1       6.788   4.404   2.236  1.00  0.00           H  
HETATM  114  H51 UNL     1       1.797  -2.868  -0.292  1.00  0.00           H  
HETATM  115  H52 UNL     1       0.263  -2.091   0.091  1.00  0.00           H  
HETATM  116  H53 UNL     1      -0.724  -4.346   0.636  1.00  0.00           H  
HETATM  117  H54 UNL     1       0.890  -5.110   0.137  1.00  0.00           H  
HETATM  118  H55 UNL     1      -0.843  -3.290  -1.602  1.00  0.00           H  
HETATM  119  H56 UNL     1       0.714  -4.103  -2.115  1.00  0.00           H  
HETATM  120  H57 UNL     1      -0.384  -6.315  -1.838  1.00  0.00           H  
HETATM  121  H58 UNL     1      -1.919  -5.383  -1.406  1.00  0.00           H  
HETATM  122  H59 UNL     1      -1.804  -4.246  -3.619  1.00  0.00           H  
HETATM  123  H60 UNL     1      -0.325  -5.138  -4.010  1.00  0.00           H  
HETATM  124  H61 UNL     1      -1.366  -7.287  -3.812  1.00  0.00           H  
HETATM  125  H62 UNL     1      -2.918  -6.612  -3.253  1.00  0.00           H  
HETATM  126  H63 UNL     1      -2.923  -7.226  -5.645  1.00  0.00           H  
HETATM  127  H64 UNL     1      -1.489  -6.156  -5.942  1.00  0.00           H  
HETATM  128  H65 UNL     1      -2.830  -4.170  -5.538  1.00  0.00           H  
HETATM  129  H66 UNL     1      -3.545  -5.218  -6.770  1.00  0.00           H  
HETATM  130  H67 UNL     1      -5.164  -6.199  -5.299  1.00  0.00           H  
HETATM  131  H68 UNL     1      -4.514  -5.406  -3.870  1.00  0.00           H  
HETATM  132  H69 UNL     1      -6.584  -4.309  -4.830  1.00  0.00           H  
HETATM  133  H70 UNL     1      -5.675  -4.012  -6.379  1.00  0.00           H  
HETATM  134  H71 UNL     1      -5.635  -1.943  -5.109  1.00  0.00           H  
HETATM  135  H72 UNL     1      -4.024  -2.641  -5.203  1.00  0.00           H  
HETATM  136  H73 UNL     1      -4.268  -3.639  -2.899  1.00  0.00           H  
HETATM  137  H74 UNL     1      -5.921  -2.984  -2.856  1.00  0.00           H  
HETATM  138  H75 UNL     1      -3.412  -1.220  -3.244  1.00  0.00           H  
HETATM  139  H76 UNL     1      -5.113  -0.712  -3.056  1.00  0.00           H  
HETATM  140  H77 UNL     1      -5.280  -1.487  -0.791  1.00  0.00           H  
HETATM  141  H78 UNL     1      -3.918  -0.372  -0.975  1.00  0.00           H  
HETATM  142  H79 UNL     1      -2.359  -1.931  -0.361  1.00  0.00           H  
HETATM  143  H80 UNL     1      -3.290  -3.334  -1.146  1.00  0.00           H  
HETATM  144  H81 UNL     1      -3.797  -2.634   0.399  1.00  0.00           H  
CONECT    1    2   64   65   66
CONECT    2    3   67   68
CONECT    3    4   69   70
CONECT    4    5   71   72
CONECT    5    6   73   74
CONECT    6    7   75   76
CONECT    7    8   77   78
CONECT    8    9   79   80
CONECT    9   10   81   82
CONECT   10   11   83   84
CONECT   11   12   85   86
CONECT   12   13   87   88
CONECT   13   14   89   90
CONECT   14   15   91   92
CONECT   15   16   93   94
CONECT   16   17   17   18
CONECT   18   19
CONECT   19   20   95   96
CONECT   20   21   46   97
CONECT   21   22   98   99
CONECT   22   23
CONECT   23   24   24   25   26
CONECT   25  100
CONECT   26   27
CONECT   27   28   44  101
CONECT   28   29   30  102
CONECT   29  103
CONECT   30   31   32  104
CONECT   31  105
CONECT   32   33   38  106
CONECT   33   34
CONECT   34   35   35   36   37
CONECT   36  107
CONECT   37  108
CONECT   38   39   44  109
CONECT   39   40
CONECT   40   41   41   42   43
CONECT   42  110
CONECT   43  111
CONECT   44   45  112
CONECT   45  113
CONECT   46   47
CONECT   47   48   48   49
CONECT   49   50  114  115
CONECT   50   51  116  117
CONECT   51   52  118  119
CONECT   52   53  120  121
CONECT   53   54  122  123
CONECT   54   55  124  125
CONECT   55   56  126  127
CONECT   56   57  128  129
CONECT   57   58  130  131
CONECT   58   59  132  133
CONECT   59   60  134  135
CONECT   60   61  136  137
CONECT   61   62  138  139
CONECT   62   63  140  141
CONECT   63  142  143  144
END
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SMILES for HMDB0250777 (1,2-Dihexadecanoyl-sn-glycero-3-phospho-(1D-myo-inositol-3,4-bisphosphate))

CCCCCCCCCCCCCCCC(=O)OCC(COP(O)(=O)OC1C(O)C(O)C(OP(O)(O)=O)C(OP(O)(O)=O)C1O)OC(=O)CCCCCCCCCCCCCCC
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INCHI for HMDB0250777 (1,2-Dihexadecanoyl-sn-glycero-3-phospho-(1D-myo-inositol-3,4-bisphosphate))

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)60-39-36(44)37(45)40(58-61(47,48)49)41(38(39)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)
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View in JSmolView Stereo Labels
Synonyms
ValueSource
1,2-Dihexadecanoyl-sn-glycero-3-phospho-(1D-myo-inositol-3,4-bisphosphoric acid)Generator
Chemical FormulaC41H81O19P3
Average Molecular Weight971.001
Monoisotopic Molecular Weight970.458491382
IUPAC Name{[4-({[2,3-bis(hexadecanoyloxy)propoxy](hydroxy)phosphoryl}oxy)-2,3,5-trihydroxy-6-(phosphonooxy)cyclohexyl]oxy}phosphonic acid
Traditional Name(4-{[2,3-bis(hexadecanoyloxy)propoxy(hydroxy)phosphoryl]oxy}-2,3,5-trihydroxy-6-(phosphonooxy)cyclohexyl)oxyphosphonic acid
CAS Registry NumberNot Available
SMILES
CCCCCCCCCCCCCCCC(=O)OCC(COP(O)(=O)OC1C(O)C(O)C(OP(O)(O)=O)C(OP(O)(O)=O)C1O)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)60-39-36(44)37(45)40(58-61(47,48)49)41(38(39)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)
InChI KeyHKWJHKSHEWVOSS-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as phosphatidylinositol-4,5-bisphosphates. These are phosphatidylinositol bisphosphates in which the two phosphate groups are at C-4 and C-5 of the inositol moiety.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassGlycerophospholipids
Sub ClassGlycerophosphoinositol phosphates
Direct ParentPhosphatidylinositol-4,5-bisphosphates
Alternative Parents
Substituents
  • Diacylglycerophosphoinositol-4,5-bisphosphate
  • Diacylglycerophosphoinositol
  • Glycerophosphoinositol
  • Inositol phosphate
  • Cyclohexanol
  • Fatty acid ester
  • Dialkyl phosphate
  • Monoalkyl phosphate
  • Cyclitol or derivatives
  • Dicarboxylic acid or derivatives
  • Organic phosphoric acid derivative
  • Phosphoric acid ester
  • Fatty acyl
  • Alkyl phosphate
  • Cyclic alcohol
  • Carboxylic acid ester
  • Secondary alcohol
  • Carboxylic acid derivative
  • Polyol
  • Alcohol
  • Hydrocarbon derivative
  • Organic oxide
  • Organic oxygen compound
  • Organooxygen compound
  • Carbonyl group
  • Aliphatic homomonocyclic compound
Molecular FrameworkAliphatic homomonocyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological location
ProcessNot Available
RoleNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
logP4.59ALOGPS
logP8.75ChemAxon
logS-3.8ALOGPS
pKa (Strongest Acidic)0.63ChemAxon
pKa (Strongest Basic)-3.7ChemAxon
Physiological Charge-5ChemAxon
Hydrogen Acceptor Count13ChemAxon
Hydrogen Donor Count8ChemAxon
Polar Surface Area302.57 ŲChemAxon
Rotatable Bond Count42ChemAxon
Refractivity232.31 m³·mol⁻¹ChemAxon
Polarizability105.16 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M+H]+292.21130932474
DeepCCS[M-H]-290.38630932474
DeepCCS[M-2H]-323.62830932474
DeepCCS[M+Na]+297.81730932474
AllCCS[M+H]+306.032859911
AllCCS[M+H-H2O]+306.532859911
AllCCS[M+NH4]+305.632859911
AllCCS[M+Na]+305.432859911
AllCCS[M-H]-311.532859911
AllCCS[M+Na-2H]-317.032859911
AllCCS[M+HCOO]-323.032859911

Predicted Kovats Retention Indices

Not Available
Spectra

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,2-Dihexadecanoyl-sn-glycero-3-phospho-(1D-myo-inositol-3,4-bisphosphate) 10V, Negative-QTOFsplash10-014i-0000000009-2cc20d0ef7e2d2460e8f2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,2-Dihexadecanoyl-sn-glycero-3-phospho-(1D-myo-inositol-3,4-bisphosphate) 20V, Negative-QTOFsplash10-016r-8050302908-85caa460b0f672fa5dd12021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,2-Dihexadecanoyl-sn-glycero-3-phospho-(1D-myo-inositol-3,4-bisphosphate) 40V, Negative-QTOFsplash10-004i-9011000000-9b99706b4f28c481e1492021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,2-Dihexadecanoyl-sn-glycero-3-phospho-(1D-myo-inositol-3,4-bisphosphate) 10V, Positive-QTOFsplash10-00di-2000020009-ac3c42396a065730ef492021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,2-Dihexadecanoyl-sn-glycero-3-phospho-(1D-myo-inositol-3,4-bisphosphate) 20V, Positive-QTOFsplash10-0uk9-9044252055-8f0472fa846b932e37a72021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,2-Dihexadecanoyl-sn-glycero-3-phospho-(1D-myo-inositol-3,4-bisphosphate) 40V, Positive-QTOFsplash10-0002-8194510100-08bfca2975ea7b5b33892021-10-12Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen Locations
  • Blood
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodDetected but not QuantifiedNot QuantifiedNot SpecifiedNot SpecifiedNormal details
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID8482226
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound10306760
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]

Enzymes

Enzyme Details
1. Phosphatidylinositol 3,4,5-trisphosphate 5-phosphatase 2
General function:
Involved in inositol or phosphatidylinositol phosphatase activity
Specific function:
Phosphatidylinositol (PtdIns) phosphatase that specifically hydrolyzes the 5-phosphate of phosphatidylinositol-3,4,5-trisphosphate (PtdIns(3,4,5)P3) to produce PtdIns(3,4)P2, thereby negatively regulating the PI3K (phosphoinositide 3-kinase) pathways. Plays a central role in regulation of PI3K-dependent insulin signaling, although the precise molecular mechanisms and signaling pathways remain unclear. While overexpression reduces both insulin-stimulated MAP kinase and Akt activation, its absence does not affect insulin signaling or GLUT4 trafficking. Confers resistance to dietary obesity. May act by regulating AKT2, but not AKT1, phosphorylation at the plasma membrane. Part of a signaling pathway that regulates actin cytoskeleton remodeling. Required for the maintenance and dynamic remodeling of actin structures as well as in endocytosis, having a major impact on ligand-induced EGFR internalization and degradation. Participates in regulation of cortical and submembraneous actin by hydrolyzing PtdIns(3,4,5)P3 thereby regulating membrane ruffling. Regulates cell adhesion and cell spreading. Required for HGF-mediated lamellipodium formation, cell scattering and spreading. Acts as a negative regulator of EPHA2 receptor endocytosis by inhibiting via PI3K-dependent Rac1 activation. Acts as a regulator of neuritogenesis by regulating PtdIns(3,4,5)P3 level and is required to form an initial protrusive pattern, and later, maintain proper neurite outgrowth. Acts as a negative regulator of the FC-gamma-RIIA receptor (FCGR2A). Mediates signaling from the FC-gamma-RIIB receptor (FCGR2B), playing a central role in terminating signal transduction from activating immune/hematopoietic cell receptor systems. Involved in EGF signaling pathway. Upon stimulation by EGF, it is recruited by EGFR and dephosphorylates PtdIns(3,4,5)P3. Plays a negative role in regulating the PI3K-PKB pathway, possibly by inhibiting PKB activity. Down-regulates Fc-gamma-R-mediated phagocytosis in macrophages independently of INPP5D/SHIP1. In macrophages, down-regulates NF-kappa-B-dependent gene transcription by regulating macrophage colony-stimulating factor (M-CSF)-induced signaling. May also hydrolyze PtdIns(1,3,4,5)P4, and could thus affect the levels of the higher inositol polyphosphates like InsP6.
Gene Name:
INPPL1
Uniprot ID:
O15357
Molecular weight:
138597.495