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Showing metabocard for PI(20:5(5Z,8Z,10E,14Z,17Z)-OH(12)/20:4(5Z,8Z,11Z,14Z)) (HMDB0277548)

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Record Information
Version5.0
StatusPredicted
Creation Date2021-09-13 08:00:25 UTC
Update Date2022-11-30 20:01:19 UTC
HMDB IDHMDB0277548
Secondary Accession NumbersNone
Metabolite Identification
Common NamePI(20:5(5Z,8Z,10E,14Z,17Z)-OH(12)/20:4(5Z,8Z,11Z,14Z))
DescriptionPI(20:5(5Z,8Z,10E,14Z,17Z)-OH(12)/20:4(5Z,8Z,11Z,14Z)) is an oxidized phosphatidylinositol (PI). Phosphatidylinositols are important lipids, both as a key membrane constituent and as a participant in essential metabolic processes, both directly and via a number of metabolites. Phosphatidylinositols are acidic (anionic) phospholipids that consist of a phosphatidic acid backbone, linked via the phosphate group to inositol (hexahydroxycyclohexane). Phosphatidylinositols can have many different combinations of fatty acids of varying lengths and saturation attached at the C-1 and C-2 positions. PI(20:5(5Z,8Z,10E,14Z,17Z)-OH(12)/20:4(5Z,8Z,11Z,14Z)), in particular, consists of one chain of 12-hydroxyleicosapentaenoyl at the C-1 position and one chain of 5Z,8Z,11Z,14Z-eicosatetraenoyl at the C-2 position. The inositol group that is part of every phosphatidylinositol lipid is covalently linked to the phosphate group that acts as a bridge to the lipid tail. In most organisms, the stereochemical form of this inositol is myo-D-inositol (with one axial hydroxyl in position 2 with the remainder equatorial), although other forms can be found in certain plant phosphatidylinositols. Phosphatidylinositol is especially abundant in brain tissue, where it can amount to 10% of the phospholipids, but it is present in all tissues and cell types. There is usually less of it than of phosphatidylcholine, phosphatidylethanolamine and phosphatidylserine. In animal tissues, phosphatidylinositol is the primary source of the arachidonic acid required for biosynthesis of eicosanoids, including prostaglandins, via the action of the enzyme phospholipase A2. Phosphatidylinositol can be phosphorylated by a number of different kinases that place the phosphate moiety on positions 4 and 5 of the inositol ring, although position 3 can also be phosphorylated by a specific kinase. Seven different isomers are known, but the most important in both quantitative and biological terms are phosphatidylinositol 4-phosphate and phosphatidylinositol 4,5-bisphosphate. Phosphatidylinositol and the phosphatidylinositol phosphates are the main source of diacylglycerols that serve as signaling molecules, via the action of phospholipase C enzymes. While most phospholipids have a saturated fatty acid on C-1 and an unsaturated fatty acid on C-2 of the glycerol backbone, the fatty acid distribution at the C-1 and C-2 positions of glycerol within phospholipids is continually in flux, owing to phospholipid degradation and the continuous phospholipid remodeling that occurs while these molecules are in membranes. PIs composed exclusively of non-phosphorylated inositol exhibit a net charge of -1 at physiological pH. Molecules with phosphorylated inositol (such as PIP, PIP2, PIP3, etc.) are termed polyphosphoinositides. The polyphosphoinositides are important intracellular transducers of signals emanating from the plasma membrane. The synthesis of PI involves CDP-activated 1,2-diacylglycerol condensation with myo-inositol.
Structure
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0277548 (PI(20:5(5Z,8Z,10E,14Z,17Z)-OH(12)/20:4(5Z,8Z,11Z,14Z)))

PI(20:5(5Z,8Z,10E,14Z,17Z)-OH(12)/20:4(5Z,8Z,11Z,14Z))
  Mrv1652309132110002D          

 65 65  0  0  1  0            999 V2000
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M  END
Download

3D MOL for HMDB0277548 (PI(20:5(5Z,8Z,10E,14Z,17Z)-OH(12)/20:4(5Z,8Z,11Z,14Z)))

HMDB0277548
     RDKit          3D
PI(20:5(5Z,8Z,10E,14Z,17Z)-OH(12)/20:4(5Z,8Z,11Z,14Z))
141141  0  0  0  0  0  0  0  0999 V2000
    1.4657    2.0495    1.5170 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9333    2.0918    1.0565 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9415    2.9083   -0.1628 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3532    2.4627   -1.3250 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8732    1.0917   -1.6108 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2309    1.2627   -2.1250 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6017    0.8671   -3.3089 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

3D SDF for HMDB0277548 (PI(20:5(5Z,8Z,10E,14Z,17Z)-OH(12)/20:4(5Z,8Z,11Z,14Z)))

PI(20:5(5Z,8Z,10E,14Z,17Z)-OH(12)/20:4(5Z,8Z,11Z,14Z))
  Mrv1652309132110002D          

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M  END
> <DATABASE_ID>
HMDB0277548

> <DATABASE_NAME>
hmdb

> <SMILES>
[H][C@@](COC(=O)CCC\C=C/C\C=C/C=C/C(O)C\C=C/C\C=C/CC)(COP(O)(=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C49H77O14P/c1-3-5-7-9-11-12-13-14-15-16-17-18-19-20-25-29-33-37-43(52)62-41(39-61-64(58,59)63-49-47(56)45(54)44(53)46(55)48(49)57)38-60-42(51)36-32-28-24-22-21-23-27-31-35-40(50)34-30-26-10-8-6-4-2/h6,8,11-12,14-15,17-18,20,22-27,30-31,35,40-41,44-50,53-57H,3-5,7,9-10,13,16,19,21,28-29,32-34,36-39H2,1-2H3,(H,58,59)/b8-6-,12-11-,15-14-,18-17-,24-22-,25-20-,27-23-,30-26-,35-31+/t40?,41-,44-,45-,46+,47-,48-,49-/m1/s1

> <INCHI_KEY>
QNJJRMMWWDTQRI-VPEQZXGUSA-N

> <FORMULA>
C49H77O14P

> <MOLECULAR_WEIGHT>
921.115

> <EXACT_MASS>
920.505094157

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
141

> <JCHEM_AVERAGE_POLARIZABILITY>
101.50576608362208

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(2R)-3-{[(5Z,8Z,10E,14Z,17Z)-12-hydroxyicosa-5,8,10,14,17-pentaenoyl]oxy}-2-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyloxy]propoxy]({[(1S,2R,3R,4S,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxy})phosphinic acid

> <ALOGPS_LOGP>
6.33

> <JCHEM_LOGP>
8.062499233000002

> <ALOGPS_LOGS>
-5.82

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.360530531715526

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8334121869152202

> <JCHEM_PKA_STRONGEST_BASIC>
-1.6088686909048264

> <JCHEM_POLAR_SURFACE_AREA>
229.73999999999995

> <JCHEM_REFRACTIVITY>
258.94070000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
37

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.39e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-3-{[(5Z,8Z,10E,14Z,17Z)-12-hydroxyicosa-5,8,10,14,17-pentaenoyl]oxy}-2-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyloxy]propoxy([(1S,2R,3R,4S,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxy)phosphinic acid

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0277548 (PI(20:5(5Z,8Z,10E,14Z,17Z)-OH(12)/20:4(5Z,8Z,11Z,14Z)))

HMDB0277548
     RDKit          3D
PI(20:5(5Z,8Z,10E,14Z,17Z)-OH(12)/20:4(5Z,8Z,11Z,14Z))
141141  0  0  0  0  0  0  0  0999 V2000
    1.4657    2.0495    1.5170 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9333    2.0918    1.0565 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9415    2.9083   -0.1628 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3532    2.4627   -1.3250 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8732    1.0917   -1.6108 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2309    1.2627   -2.1250 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6017    0.8671   -3.3089 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6742    0.2082   -4.2340 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5591    1.0476   -5.5009 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8542    1.1426   -6.0513 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6259    0.4320   -6.4489 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6008   -0.3595   -6.2013 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7875   -0.8695   -7.3031 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7794   -1.6449   -7.0833 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.5384   -4.1202   -2.9923 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.6878   -2.0485   -2.7188 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4805   -1.9519   -2.3596 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.4301   -3.1275    1.6083 P   0  0  0  0  0  5  0  0  0  0  0  0
   -0.3902   -2.8806    2.8739 O   0  0  0  0  0  0  0  0  0  0  0  0
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    5.9643   -3.8301   -0.2957 O   0  0  0  0  0  0  0  0  0  0  0  0
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    6.8353   -3.9949    2.5939 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.6426   -1.2319    2.4584 O   0  0  0  0  0  0  0  0  0  0  0  0
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 11 80  1  0
 12 81  1  0
 13 82  1  0
 14 83  1  0
 15 84  1  0
 15 85  1  0
 16 86  1  0
 17 87  1  0
 18 88  1  0
 18 89  1  0
 19 90  1  0
 19 91  1  0
 20 92  1  0
 20 93  1  0
 24 94  1  0
 24 95  1  0
 25 96  1  1
 26 97  1  0
 26 98  1  0
 30 99  1  0
 32100  1  6
 33101  1  6
 34102  1  0
 35103  1  1
 36104  1  0
 37105  1  6
 38106  1  0
 39107  1  1
 40108  1  0
 41109  1  1
 42110  1  0
 46111  1  0
 46112  1  0
 47113  1  0
 47114  1  0
 48115  1  0
 48116  1  0
 49117  1  0
 50118  1  0
 51119  1  0
 51120  1  0
 52121  1  0
 53122  1  0
 54123  1  0
 54124  1  0
 55125  1  0
 56126  1  0
 57127  1  0
 57128  1  0
 58129  1  0
 59130  1  0
 60131  1  0
 60132  1  0
 61133  1  0
 61134  1  0
 62135  1  0
 62136  1  0
 63137  1  0
 63138  1  0
 64139  1  0
 64140  1  0
 64141  1  0
M  END
Download

PDB for HMDB0277548 (PI(20:5(5Z,8Z,10E,14Z,17Z)-OH(12)/20:4(5Z,8Z,11Z,14Z)))

HEADER    PROTEIN                                 13-SEP-21   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: PI(20:5(5Z,8Z,10E,14Z,17Z)-OH(12)/20:4(5Z,8Z,11Z,1
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   13-SEP-21         0                                  
HETATM    1  O   UNK     0      -7.097   0.673   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0      -5.781   1.440   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -4.447   0.670   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -3.114   1.440   0.000  0.00  0.00           C+0
HETATM    5  H   UNK     0      -3.677  -0.664   0.000  0.00  0.00           H+0
HETATM    6  O   UNK     0      -5.217  -0.664   0.000  0.00  0.00           O+0
HETATM    7  O   UNK     0       0.879   0.671   0.000  0.00  0.00           O+0
HETATM    8  P   UNK     0      -0.458   1.437   0.000  0.00  0.00           P+0
HETATM    9  O   UNK     0      -1.790   0.671   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0       0.313   2.770   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0      -1.225   2.770   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0       3.539  -0.870   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0       6.208   0.671   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0       0.879   3.748   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0       3.539   5.286   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0       6.208   3.748   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0       3.542   0.668   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       4.875   1.438   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       4.875   2.977   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       3.542   3.747   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       2.209   2.977   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       2.209   1.438   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -8.423   1.437   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      -8.423   2.877   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0      -9.756   0.665   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0     -11.089   1.437   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0     -12.422   0.665   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0     -13.755   1.437   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0     -15.295   1.437   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0     -16.628   0.665   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0     -17.961   1.437   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0     -19.501   1.437   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0     -20.834   0.665   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0     -22.167   1.437   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0     -23.500   0.665   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0     -23.500  -0.775   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0     -24.833   1.437   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0     -26.166   0.665   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0     -27.706   0.665   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0     -29.039   1.437   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0     -30.372   0.665   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0     -31.912   0.665   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0     -33.245   1.437   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0     -34.578   0.665   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      -6.551  -1.434   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0      -6.551  -2.874   0.000  0.00  0.00           O+0
HETATM   47  C   UNK     0      -7.884  -0.662   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      -9.217  -1.434   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0     -10.550  -0.662   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0     -11.883  -1.434   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0     -13.423  -1.434   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0     -14.756  -0.662   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0     -16.089  -1.434   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0     -17.629  -1.434   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0     -18.962  -0.662   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0     -20.295  -1.434   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0     -21.835  -1.434   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0     -23.168  -0.662   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0     -24.501  -1.434   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0     -26.041  -1.434   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0     -27.374  -0.662   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0     -28.708  -1.434   0.000  0.00  0.00           C+0
HETATM   63  C   UNK     0     -30.041  -0.662   0.000  0.00  0.00           C+0
HETATM   64  C   UNK     0     -31.374  -1.434   0.000  0.00  0.00           C+0
HETATM   65  C   UNK     0     -32.707  -0.662   0.000  0.00  0.00           C+0
CONECT    1   23    2                                                       
CONECT    2    1    3                                                       
CONECT    3    2    5    6    4                                             
CONECT    4    3    9                                                       
CONECT    5    3                                                            
CONECT    6    3   45                                                       
CONECT    7    8   22                                                       
CONECT    8    7    9   10   11                                             
CONECT    9    8    4                                                       
CONECT   10    8                                                            
CONECT   11    8                                                            
CONECT   12   17                                                            
CONECT   13   18                                                            
CONECT   14   21                                                            
CONECT   15   20                                                            
CONECT   16   19                                                            
CONECT   17   18   22   12                                                  
CONECT   18   17   19   13                                                  
CONECT   19   18   20   16                                                  
CONECT   20   19   21   15                                                  
CONECT   21   20   22   14                                                  
CONECT   22   17   21    7                                                  
CONECT   23    1   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   36   37                                                  
CONECT   36   35                                                            
CONECT   37   35   38                                                       
CONECT   38   37   39                                                       
CONECT   39   38   40                                                       
CONECT   40   39   41                                                       
CONECT   41   40   42                                                       
CONECT   42   41   43                                                       
CONECT   43   42   44                                                       
CONECT   44   43                                                            
CONECT   45    6   46   47                                                  
CONECT   46   45                                                            
CONECT   47   45   48                                                       
CONECT   48   47   49                                                       
CONECT   49   48   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   64                                                       
CONECT   64   63   65                                                       
CONECT   65   64                                                            
MASTER        0    0    0    0    0    0    0    0   65    0  130    0
END
Download

3D PDB for HMDB0277548 (PI(20:5(5Z,8Z,10E,14Z,17Z)-OH(12)/20:4(5Z,8Z,11Z,14Z)))

COMPND    HMDB0277548
HETATM    1  C1  UNL     1       1.466   2.050   1.517  1.00  0.00           C  
HETATM    2  C2  UNL     1       2.933   2.092   1.057  1.00  0.00           C  
HETATM    3  C3  UNL     1       2.942   2.908  -0.163  1.00  0.00           C  
HETATM    4  C4  UNL     1       3.353   2.463  -1.325  1.00  0.00           C  
HETATM    5  C5  UNL     1       3.873   1.092  -1.611  1.00  0.00           C  
HETATM    6  C6  UNL     1       5.231   1.263  -2.125  1.00  0.00           C  
HETATM    7  C7  UNL     1       5.602   0.867  -3.309  1.00  0.00           C  
HETATM    8  C8  UNL     1       4.674   0.208  -4.234  1.00  0.00           C  
HETATM    9  C9  UNL     1       4.559   1.048  -5.501  1.00  0.00           C  
HETATM   10  O1  UNL     1       5.854   1.143  -6.051  1.00  0.00           O  
HETATM   11  C10 UNL     1       3.626   0.432  -6.449  1.00  0.00           C  
HETATM   12  C11 UNL     1       2.601  -0.359  -6.201  1.00  0.00           C  
HETATM   13  C12 UNL     1       1.787  -0.870  -7.303  1.00  0.00           C  
HETATM   14  C13 UNL     1       0.779  -1.645  -7.083  1.00  0.00           C  
HETATM   15  C14 UNL     1       0.291  -2.131  -5.767  1.00  0.00           C  
HETATM   16  C15 UNL     1      -1.087  -1.662  -5.584  1.00  0.00           C  
HETATM   17  C16 UNL     1      -2.084  -2.490  -5.447  1.00  0.00           C  
HETATM   18  C17 UNL     1      -1.953  -3.925  -5.464  1.00  0.00           C  
HETATM   19  C18 UNL     1      -2.388  -4.556  -4.146  1.00  0.00           C  
HETATM   20  C19 UNL     1      -1.538  -4.120  -2.992  1.00  0.00           C  
HETATM   21  C20 UNL     1      -1.595  -2.673  -2.687  1.00  0.00           C  
HETATM   22  O2  UNL     1      -2.688  -2.049  -2.719  1.00  0.00           O  
HETATM   23  O3  UNL     1      -0.481  -1.952  -2.360  1.00  0.00           O  
HETATM   24  C21 UNL     1      -0.352  -0.608  -2.024  1.00  0.00           C  
HETATM   25  C22 UNL     1      -0.980  -0.276  -0.723  1.00  0.00           C  
HETATM   26  C23 UNL     1      -0.248  -0.984   0.426  1.00  0.00           C  
HETATM   27  O4  UNL     1      -0.429  -2.379   0.339  1.00  0.00           O  
HETATM   28  P1  UNL     1       0.430  -3.128   1.608  1.00  0.00           P  
HETATM   29  O5  UNL     1      -0.390  -2.881   2.874  1.00  0.00           O  
HETATM   30  O6  UNL     1       0.526  -4.764   1.248  1.00  0.00           O  
HETATM   31  O7  UNL     1       1.966  -2.444   1.756  1.00  0.00           O  
HETATM   32  C24 UNL     1       2.912  -3.441   1.774  1.00  0.00           C  
HETATM   33  C25 UNL     1       3.867  -3.332   0.599  1.00  0.00           C  
HETATM   34  O8  UNL     1       3.339  -3.986  -0.513  1.00  0.00           O  
HETATM   35  C26 UNL     1       5.223  -3.908   0.890  1.00  0.00           C  
HETATM   36  O9  UNL     1       5.964  -3.830  -0.296  1.00  0.00           O  
HETATM   37  C27 UNL     1       5.980  -3.132   1.940  1.00  0.00           C  
HETATM   38  O10 UNL     1       6.835  -3.995   2.594  1.00  0.00           O  
HETATM   39  C28 UNL     1       4.958  -2.519   2.872  1.00  0.00           C  
HETATM   40  O11 UNL     1       4.643  -1.232   2.458  1.00  0.00           O  
HETATM   41  C29 UNL     1       3.748  -3.411   3.040  1.00  0.00           C  
HETATM   42  O12 UNL     1       3.032  -2.974   4.129  1.00  0.00           O  
HETATM   43  O13 UNL     1      -2.342  -0.533  -0.686  1.00  0.00           O  
HETATM   44  C30 UNL     1      -3.251   0.493  -0.387  1.00  0.00           C  
HETATM   45  O14 UNL     1      -2.746   1.636  -0.167  1.00  0.00           O  
HETATM   46  C31 UNL     1      -4.706   0.269  -0.332  1.00  0.00           C  
HETATM   47  C32 UNL     1      -5.220   0.085   1.089  1.00  0.00           C  
HETATM   48  C33 UNL     1      -4.557  -1.145   1.732  1.00  0.00           C  
HETATM   49  C34 UNL     1      -5.088  -1.314   3.079  1.00  0.00           C  
HETATM   50  C35 UNL     1      -4.369  -1.326   4.179  1.00  0.00           C  
HETATM   51  C36 UNL     1      -2.952  -1.164   4.225  1.00  0.00           C  
HETATM   52  C37 UNL     1      -2.233  -0.215   5.015  1.00  0.00           C  
HETATM   53  C38 UNL     1      -2.539   0.683   5.869  1.00  0.00           C  
HETATM   54  C39 UNL     1      -3.896   1.029   6.319  1.00  0.00           C  
HETATM   55  C40 UNL     1      -4.050   2.511   6.222  1.00  0.00           C  
HETATM   56  C41 UNL     1      -4.939   3.142   5.551  1.00  0.00           C  
HETATM   57  C42 UNL     1      -5.992   2.629   4.734  1.00  0.00           C  
HETATM   58  C43 UNL     1      -6.070   2.958   3.315  1.00  0.00           C  
HETATM   59  C44 UNL     1      -5.290   3.646   2.545  1.00  0.00           C  
HETATM   60  C45 UNL     1      -4.053   4.317   2.881  1.00  0.00           C  
HETATM   61  C46 UNL     1      -4.091   5.820   2.663  1.00  0.00           C  
HETATM   62  C47 UNL     1      -4.364   6.221   1.249  1.00  0.00           C  
HETATM   63  C48 UNL     1      -3.304   5.690   0.295  1.00  0.00           C  
HETATM   64  C49 UNL     1      -3.593   6.120  -1.125  1.00  0.00           C  
HETATM   65  H1  UNL     1       0.783   2.285   0.666  1.00  0.00           H  
HETATM   66  H2  UNL     1       1.332   2.846   2.245  1.00  0.00           H  
HETATM   67  H3  UNL     1       1.207   1.091   1.995  1.00  0.00           H  
HETATM   68  H4  UNL     1       3.530   2.691   1.818  1.00  0.00           H  
HETATM   69  H5  UNL     1       3.367   1.115   1.036  1.00  0.00           H  
HETATM   70  H6  UNL     1       2.591   3.963  -0.153  1.00  0.00           H  
HETATM   71  H7  UNL     1       3.305   3.181  -2.178  1.00  0.00           H  
HETATM   72  H8  UNL     1       3.175   0.487  -2.172  1.00  0.00           H  
HETATM   73  H9  UNL     1       3.967   0.568  -0.613  1.00  0.00           H  
HETATM   74  H10 UNL     1       5.951   1.757  -1.452  1.00  0.00           H  
HETATM   75  H11 UNL     1       6.650   1.014  -3.672  1.00  0.00           H  
HETATM   76  H12 UNL     1       3.679   0.007  -3.890  1.00  0.00           H  
HETATM   77  H13 UNL     1       5.208  -0.728  -4.584  1.00  0.00           H  
HETATM   78  H14 UNL     1       4.244   2.104  -5.254  1.00  0.00           H  
HETATM   79  H15 UNL     1       5.989   0.382  -6.668  1.00  0.00           H  
HETATM   80  H16 UNL     1       3.809   0.666  -7.510  1.00  0.00           H  
HETATM   81  H17 UNL     1       2.412  -0.590  -5.177  1.00  0.00           H  
HETATM   82  H18 UNL     1       2.006  -0.613  -8.341  1.00  0.00           H  
HETATM   83  H19 UNL     1       0.184  -2.012  -7.948  1.00  0.00           H  
HETATM   84  H20 UNL     1       0.456  -3.208  -5.764  1.00  0.00           H  
HETATM   85  H21 UNL     1       0.908  -1.633  -4.963  1.00  0.00           H  
HETATM   86  H22 UNL     1      -1.276  -0.571  -5.562  1.00  0.00           H  
HETATM   87  H23 UNL     1      -3.110  -2.077  -5.328  1.00  0.00           H  
HETATM   88  H24 UNL     1      -0.989  -4.374  -5.703  1.00  0.00           H  
HETATM   89  H25 UNL     1      -2.704  -4.376  -6.216  1.00  0.00           H  
HETATM   90  H26 UNL     1      -3.449  -4.234  -3.919  1.00  0.00           H  
HETATM   91  H27 UNL     1      -2.460  -5.663  -4.224  1.00  0.00           H  
HETATM   92  H28 UNL     1      -0.470  -4.396  -3.257  1.00  0.00           H  
HETATM   93  H29 UNL     1      -1.837  -4.664  -2.057  1.00  0.00           H  
HETATM   94  H30 UNL     1      -0.858   0.058  -2.793  1.00  0.00           H  
HETATM   95  H31 UNL     1       0.715  -0.262  -2.062  1.00  0.00           H  
HETATM   96  H32 UNL     1      -0.817   0.830  -0.528  1.00  0.00           H  
HETATM   97  H33 UNL     1      -0.734  -0.658   1.346  1.00  0.00           H  
HETATM   98  H34 UNL     1       0.816  -0.725   0.319  1.00  0.00           H  
HETATM   99  H35 UNL     1      -0.402  -5.105   1.143  1.00  0.00           H  
HETATM  100  H36 UNL     1       2.407  -4.421   1.733  1.00  0.00           H  
HETATM  101  H37 UNL     1       4.020  -2.255   0.308  1.00  0.00           H  
HETATM  102  H38 UNL     1       3.495  -4.969  -0.361  1.00  0.00           H  
HETATM  103  H39 UNL     1       5.198  -4.961   1.192  1.00  0.00           H  
HETATM  104  H40 UNL     1       5.944  -4.706  -0.770  1.00  0.00           H  
HETATM  105  H41 UNL     1       6.579  -2.324   1.481  1.00  0.00           H  
HETATM  106  H42 UNL     1       7.229  -3.502   3.361  1.00  0.00           H  
HETATM  107  H43 UNL     1       5.433  -2.438   3.878  1.00  0.00           H  
HETATM  108  H44 UNL     1       4.239  -0.778   3.258  1.00  0.00           H  
HETATM  109  H45 UNL     1       4.105  -4.438   3.208  1.00  0.00           H  
HETATM  110  H46 UNL     1       3.644  -2.485   4.732  1.00  0.00           H  
HETATM  111  H47 UNL     1      -5.202   1.183  -0.760  1.00  0.00           H  
HETATM  112  H48 UNL     1      -5.062  -0.577  -0.923  1.00  0.00           H  
HETATM  113  H49 UNL     1      -5.028   0.959   1.705  1.00  0.00           H  
HETATM  114  H50 UNL     1      -6.295  -0.122   1.045  1.00  0.00           H  
HETATM  115  H51 UNL     1      -4.897  -2.022   1.084  1.00  0.00           H  
HETATM  116  H52 UNL     1      -3.495  -0.992   1.596  1.00  0.00           H  
HETATM  117  H53 UNL     1      -6.202  -1.443   3.178  1.00  0.00           H  
HETATM  118  H54 UNL     1      -4.965  -1.519   5.116  1.00  0.00           H  
HETATM  119  H55 UNL     1      -2.536  -2.218   4.553  1.00  0.00           H  
HETATM  120  H56 UNL     1      -2.517  -1.177   3.151  1.00  0.00           H  
HETATM  121  H57 UNL     1      -1.085  -0.274   4.836  1.00  0.00           H  
HETATM  122  H58 UNL     1      -1.673   1.284   6.338  1.00  0.00           H  
HETATM  123  H59 UNL     1      -4.062   0.681   7.371  1.00  0.00           H  
HETATM  124  H60 UNL     1      -4.618   0.606   5.630  1.00  0.00           H  
HETATM  125  H61 UNL     1      -3.280   3.119   6.816  1.00  0.00           H  
HETATM  126  H62 UNL     1      -4.910   4.265   5.661  1.00  0.00           H  
HETATM  127  H63 UNL     1      -7.030   2.941   5.154  1.00  0.00           H  
HETATM  128  H64 UNL     1      -6.116   1.495   4.799  1.00  0.00           H  
HETATM  129  H65 UNL     1      -6.981   2.538   2.763  1.00  0.00           H  
HETATM  130  H66 UNL     1      -5.607   3.737   1.470  1.00  0.00           H  
HETATM  131  H67 UNL     1      -3.674   4.114   3.863  1.00  0.00           H  
HETATM  132  H68 UNL     1      -3.202   3.972   2.185  1.00  0.00           H  
HETATM  133  H69 UNL     1      -4.860   6.232   3.342  1.00  0.00           H  
HETATM  134  H70 UNL     1      -3.075   6.207   2.931  1.00  0.00           H  
HETATM  135  H71 UNL     1      -5.352   5.960   0.873  1.00  0.00           H  
HETATM  136  H72 UNL     1      -4.268   7.331   1.205  1.00  0.00           H  
HETATM  137  H73 UNL     1      -3.426   4.575   0.290  1.00  0.00           H  
HETATM  138  H74 UNL     1      -2.289   5.941   0.602  1.00  0.00           H  
HETATM  139  H75 UNL     1      -3.473   5.303  -1.845  1.00  0.00           H  
HETATM  140  H76 UNL     1      -2.942   6.957  -1.447  1.00  0.00           H  
HETATM  141  H77 UNL     1      -4.647   6.482  -1.215  1.00  0.00           H  
CONECT    1    2   65   66   67
CONECT    2    3   68   69
CONECT    3    4    4   70
CONECT    4    5   71
CONECT    5    6   72   73
CONECT    6    7    7   74
CONECT    7    8   75
CONECT    8    9   76   77
CONECT    9   10   11   78
CONECT   10   79
CONECT   11   12   12   80
CONECT   12   13   81
CONECT   13   14   14   82
CONECT   14   15   83
CONECT   15   16   84   85
CONECT   16   17   17   86
CONECT   17   18   87
CONECT   18   19   88   89
CONECT   19   20   90   91
CONECT   20   21   92   93
CONECT   21   22   22   23
CONECT   23   24
CONECT   24   25   94   95
CONECT   25   26   43   96
CONECT   26   27   97   98
CONECT   27   28
CONECT   28   29   29   30   31
CONECT   30   99
CONECT   31   32
CONECT   32   33   41  100
CONECT   33   34   35  101
CONECT   34  102
CONECT   35   36   37  103
CONECT   36  104
CONECT   37   38   39  105
CONECT   38  106
CONECT   39   40   41  107
CONECT   40  108
CONECT   41   42  109
CONECT   42  110
CONECT   43   44
CONECT   44   45   45   46
CONECT   46   47  111  112
CONECT   47   48  113  114
CONECT   48   49  115  116
CONECT   49   50   50  117
CONECT   50   51  118
CONECT   51   52  119  120
CONECT   52   53   53  121
CONECT   53   54  122
CONECT   54   55  123  124
CONECT   55   56   56  125
CONECT   56   57  126
CONECT   57   58  127  128
CONECT   58   59   59  129
CONECT   59   60  130
CONECT   60   61  131  132
CONECT   61   62  133  134
CONECT   62   63  135  136
CONECT   63   64  137  138
CONECT   64  139  140  141
END
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SMILES for HMDB0277548 (PI(20:5(5Z,8Z,10E,14Z,17Z)-OH(12)/20:4(5Z,8Z,11Z,14Z)))

[H][C@@](COC(=O)CCC\C=C/C\C=C/C=C/C(O)C\C=C/C\C=C/CC)(COP(O)(=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC
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INCHI for HMDB0277548 (PI(20:5(5Z,8Z,10E,14Z,17Z)-OH(12)/20:4(5Z,8Z,11Z,14Z)))

InChI=1S/C49H77O14P/c1-3-5-7-9-11-12-13-14-15-16-17-18-19-20-25-29-33-37-43(52)62-41(39-61-64(58,59)63-49-47(56)45(54)44(53)46(55)48(49)57)38-60-42(51)36-32-28-24-22-21-23-27-31-35-40(50)34-30-26-10-8-6-4-2/h6,8,11-12,14-15,17-18,20,22-27,30-31,35,40-41,44-50,53-57H,3-5,7,9-10,13,16,19,21,28-29,32-34,36-39H2,1-2H3,(H,58,59)/b8-6-,12-11-,15-14-,18-17-,24-22-,25-20-,27-23-,30-26-,35-31+/t40?,41-,44-,45-,46+,47-,48-,49-/m1/s1
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View in JSmolView Stereo Labels
Synonyms
ValueSource
[(2R)-3-{[(8Z,10E,14Z,17Z)-12-hydroxyicosa-5,8,10,14,17-pentaenoyl]oxy}-2-[(8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyloxy]propoxy]({[(1S,2R,3R,4S,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxy})phosphinateGenerator
Chemical FormulaC49H77O14P
Average Molecular Weight921.115
Monoisotopic Molecular Weight920.505094157
IUPAC Name[(2R)-3-{[(5Z,8Z,10E,14Z,17Z)-12-hydroxyicosa-5,8,10,14,17-pentaenoyl]oxy}-2-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyloxy]propoxy]({[(1S,2R,3R,4S,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxy})phosphinic acid
Traditional Name(2R)-3-{[(5Z,8Z,10E,14Z,17Z)-12-hydroxyicosa-5,8,10,14,17-pentaenoyl]oxy}-2-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyloxy]propoxy([(1S,2R,3R,4S,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxy)phosphinic acid
CAS Registry NumberNot Available
SMILES
[H][C@@](COC(=O)CCC\C=C/C\C=C/C=C/C(O)C\C=C/C\C=C/CC)(COP(O)(=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC
InChI Identifier
InChI=1S/C49H77O14P/c1-3-5-7-9-11-12-13-14-15-16-17-18-19-20-25-29-33-37-43(52)62-41(39-61-64(58,59)63-49-47(56)45(54)44(53)46(55)48(49)57)38-60-42(51)36-32-28-24-22-21-23-27-31-35-40(50)34-30-26-10-8-6-4-2/h6,8,11-12,14-15,17-18,20,22-27,30-31,35,40-41,44-50,53-57H,3-5,7,9-10,13,16,19,21,28-29,32-34,36-39H2,1-2H3,(H,58,59)/b8-6-,12-11-,15-14-,18-17-,24-22-,25-20-,27-23-,30-26-,35-31+/t40?,41-,44-,45-,46+,47-,48-,49-/m1/s1
InChI KeyQNJJRMMWWDTQRI-VPEQZXGUSA-N
Chemical Taxonomy
ClassificationNot classified
Ontology
Physiological effect
Health effect
Disposition
Biological location
Process
Naturally occurring process
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
logP6.33ALOGPS
logP8.06ChemAxon
logS-5.8ALOGPS
pKa (Strongest Acidic)1.83ChemAxon
pKa (Strongest Basic)-1.6ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count10ChemAxon
Hydrogen Donor Count7ChemAxon
Polar Surface Area229.74 ŲChemAxon
Rotatable Bond Count37ChemAxon
Refractivity258.94 m³·mol⁻¹ChemAxon
Polarizability101.51 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
AllCCS[M+H]+305.37232859911
AllCCS[M+H-H2O]+305.6732859911
AllCCS[M+Na]+304.96332859911
AllCCS[M+NH4]+305.0632859911
AllCCS[M-H]-299.77232859911
AllCCS[M+Na-2H]-306.9832859911
AllCCS[M+HCOO]-314.83732859911
DeepCCS[M+H]+279.0330932474
DeepCCS[M-H]-277.37730932474
DeepCCS[M-2H]-311.41630932474
DeepCCS[M+Na]+285.18730932474

Predicted Kovats Retention Indices

Not Available
Spectra

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - PI(20:5(5Z,8Z,10E,14Z,17Z)-OH(12)/20:4(5Z,8Z,11Z,14Z)) 10V, Negative-QTOFsplash10-014i-0000000009-d4c90c09d276a234aaad2021-09-28Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - PI(20:5(5Z,8Z,10E,14Z,17Z)-OH(12)/20:4(5Z,8Z,11Z,14Z)) 20V, Negative-QTOFsplash10-014i-0000000009-d4c90c09d276a234aaad2021-09-28Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - PI(20:5(5Z,8Z,10E,14Z,17Z)-OH(12)/20:4(5Z,8Z,11Z,14Z)) 40V, Negative-QTOFsplash10-0ue9-0006907001-d356c730ef38c1eebbdb2021-09-28Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
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 IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem CompoundNot Available
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 ReferencesNot Available