Showing metabocard for PI(18:0/18:2(9Z,12Z)) (MMDBc0000811)

Record Information
Version1.0
StatusDetected and Quantified
Creation Date2020-12-10 22:03:34 UTC
Update Date2022-08-31 06:16:49 UTC
Metabolite IDMMDBc0000811
Metabolite Identification
Common NamePI(18:0/18:2(9Z,12Z))
DescriptionPI(18:0/18:2(9Z,12Z))is a phosphatidylinositol. 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. Fatty acids containing 18 and 20 carbons are the most common.PI(18:0/18:2(9Z,12Z)), in particular, consists of one octadecanoyl chain to the C-1 atom, and one 9Z,12Z-octadecadienoyl to the C-2 atom. 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 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 contain almost exclusively stearic acid at carbon 1 and arachidonic acid at carbon 2. 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
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for #<Metabolite:0x00007fd086dc5df8>

PI(18:0/18:2(9Z,12Z))
  Mrv1652312131717462D          

 60 60  0  0  1  0            999 V2000
   -2.6340    0.3607    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.3442    0.7695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0543    0.3607    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2236   -0.3496    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0444   -0.3496    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9236    0.7708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2134    0.3607    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7241    0.3394    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.0236    1.3916    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.1162   -0.1685    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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M  END
Download

3D MOL for #<Metabolite:0x00007fd086dc5df8>

HMDB0009809
     RDKit          3D
PI(18:0/18:2(9Z,12Z))
142142  0  0  0  0  0  0  0  0999 V2000
   -3.1518    2.0297    3.3210 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.6192    6.7654    5.5063 C   0  0  0  0  0  0  0  0  0  0  0  0
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 59142  1  0
M  END
Download

3D SDF for #<Metabolite:0x00007fd086dc5df8>

PI(18:0/18:2(9Z,12Z))
  Mrv1652312131717462D          

 60 60  0  0  1  0            999 V2000
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   -3.3442    0.7695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0543    0.3607    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.0444   -0.3496    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9236    0.7708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2134    0.3607    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7241    0.3394    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0236    0.6438    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3853    0.0167    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0236    1.3916    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4847    0.6615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1813    1.0096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5043   -0.1685    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8093    0.1830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.7645    1.5409    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4787    0.3564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.9070    0.3564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -8.3353    0.3564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0494    0.7695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7635    0.3564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4776    0.7695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1918    0.3564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9060    0.7695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.7884   -0.7693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7884   -1.5407    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -9.5016   -0.7693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  -16.1505   -0.3562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
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  3 23  1  0  0  0  0
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 14  8  1  1  0  0  0
 15 19  1  0  0  0  0
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 16 15  1  0  0  0  0
 16 21  1  1  0  0  0
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 23 24  2  0  0  0  0
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 29 30  1  0  0  0  0
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 32 33  1  0  0  0  0
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 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
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 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 42  5  1  0  0  0  0
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 50 51  1  0  0  0  0
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 58 59  1  0  0  0  0
 59 60  1  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0000811

> <DATABASE_NAME>
MIME

> <SMILES>
[H][C@@](COC(=O)CCCCCCCCCCCCCCCCC)(COP(O)(=O)O[C@H]1C(O)C(O)C(O)[C@@H](O)C1O)OC(=O)CCCCCCC\C=C/C\C=C/CCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C45H83O13P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-38(46)55-35-37(36-56-59(53,54)58-45-43(51)41(49)40(48)42(50)44(45)52)57-39(47)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h12,14,18,20,37,40-45,48-52H,3-11,13,15-17,19,21-36H2,1-2H3,(H,53,54)/b14-12-,20-18-/t37-,40?,41-,42?,43?,44?,45-/m1/s1

> <INCHI_KEY>
KZVRAFHIKMDULK-PDPKURFXSA-N

> <FORMULA>
C45H83O13P

> <MOLECULAR_WEIGHT>
863.1065

> <EXACT_MASS>
862.557129254

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
142

> <JCHEM_AVERAGE_POLARIZABILITY>
102.0522531547356

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(2R)-2-[(9Z,12Z)-octadeca-9,12-dienoyloxy]-3-(octadecanoyloxy)propoxy]({[(1s,3R)-2,3,4,5,6-pentahydroxycyclohexyl]oxy})phosphinic acid

> <ALOGPS_LOGP>
7.63

> <JCHEM_LOGP>
10.04848723666667

> <ALOGPS_LOGS>
-6.17

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.360530531715522

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8332552462032856

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6458130204247565

> <JCHEM_POLAR_SURFACE_AREA>
209.50999999999996

> <JCHEM_REFRACTIVITY>
231.20500000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
40

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.87e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-2-[(9Z,12Z)-octadeca-9,12-dienoyloxy]-3-(octadecanoyloxy)propoxy([(1s,3R)-2,3,4,5,6-pentahydroxycyclohexyl]oxy)phosphinic acid

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for #<Metabolite:0x00007fd086dc5df8>

HMDB0009809
     RDKit          3D
PI(18:0/18:2(9Z,12Z))
142142  0  0  0  0  0  0  0  0999 V2000
   -3.1518    2.0297    3.3210 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

PDB for #<Metabolite:0x00007fd086dc5df8>

HEADER    PROTEIN                                 13-DEC-17   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: PI(18:0/18:2(9Z,12Z))                             
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   13-DEC-17         0                                  
HETATM    1  C   UNK     0      -4.917   0.673   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -6.242   1.436   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0      -7.568   0.673   0.000  0.00  0.00           O+0
HETATM    4  H   UNK     0      -4.151  -0.653   0.000  0.00  0.00           H+0
HETATM    5  O   UNK     0      -5.683  -0.653   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0      -3.591   1.439   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      -2.265   0.673   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0       1.352   0.634   0.000  0.00  0.00           O+0
HETATM    9  P   UNK     0      -0.044   1.202   0.000  0.00  0.00           P+0
HETATM   10  O   UNK     0      -0.719   0.031   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0      -0.044   2.598   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       6.505   1.235   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       4.072   1.885   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.808  -0.315   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       5.244   0.342   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       7.684  -0.315   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       8.941   1.885   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       2.593   1.488   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0       5.237   2.282   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0       7.398   2.342   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0       9.379   0.241   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0      10.219   1.562   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      -8.894   1.436   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      -8.894   2.876   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0     -10.227   0.665   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0     -11.560   1.436   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0     -12.893   0.665   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0     -14.226   1.436   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0     -15.559   0.665   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0     -16.892   1.436   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0     -18.225   0.665   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0     -19.558   1.436   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0     -20.891   0.665   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0     -22.224   1.436   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0     -23.557   0.665   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0     -24.891   1.436   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0     -26.224   0.665   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0     -27.557   1.436   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0     -28.890   0.665   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0     -30.223   1.436   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0     -31.556   0.665   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      -7.072  -1.436   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0      -7.072  -2.876   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0      -8.405  -0.665   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      -9.738  -1.436   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0     -11.071  -0.665   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0     -12.404  -1.436   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0     -13.737  -0.665   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0     -15.070  -1.436   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0     -16.403  -0.665   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0     -17.736  -1.436   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0     -19.276  -1.436   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0     -20.609  -0.665   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0     -21.942  -1.436   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0     -23.482  -1.436   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0     -24.815  -0.665   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0     -26.149  -1.436   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0     -27.482  -0.665   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0     -28.815  -1.436   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0     -30.148  -0.665   0.000  0.00  0.00           C+0
CONECT    1    2    5    4    6                                             
CONECT    2    1    3                                                       
CONECT    3    2   23                                                       
CONECT    4    1                                                            
CONECT    5    1   42                                                       
CONECT    6    1    7                                                       
CONECT    7    6    9                                                       
CONECT    8    9   14                                                       
CONECT    9    7    8   10   11                                             
CONECT   10    9                                                            
CONECT   11    9                                                            
CONECT   12   13   17   20                                                  
CONECT   13   12   14   18                                                  
CONECT   14   13   15    8                                                  
CONECT   15   14   19   16                                                  
CONECT   16   17   15   21                                                  
CONECT   17   12   16   22                                                  
CONECT   18   13                                                            
CONECT   19   15                                                            
CONECT   20   12                                                            
CONECT   21   16                                                            
CONECT   22   17                                                            
CONECT   23    3   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                                                       
CONECT   36   35   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   39                                                       
CONECT   39   38   40                                                       
CONECT   40   39   41                                                       
CONECT   41   40                                                            
CONECT   42    5   43   44                                                  
CONECT   43   42                                                            
CONECT   44   42   45                                                       
CONECT   45   44   46                                                       
CONECT   46   45   47                                                       
CONECT   47   46   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                                                            
MASTER        0    0    0    0    0    0    0    0   60    0  120    0
END
Download

3D PDB for #<Metabolite:0x00007fd086dc5df8>

COMPND    HMDB0009809
HETATM    1  C1  UNL     1      -3.152   2.030   3.321  1.00  0.00           C  
HETATM    2  C2  UNL     1      -2.077   2.646   4.227  1.00  0.00           C  
HETATM    3  C3  UNL     1      -2.744   2.993   5.552  1.00  0.00           C  
HETATM    4  C4  UNL     1      -3.838   3.954   5.370  1.00  0.00           C  
HETATM    5  C5  UNL     1      -3.517   5.324   4.892  1.00  0.00           C  
HETATM    6  C6  UNL     1      -2.712   6.156   5.779  1.00  0.00           C  
HETATM    7  C7  UNL     1      -1.619   6.765   5.506  1.00  0.00           C  
HETATM    8  C8  UNL     1      -0.819   6.846   4.279  1.00  0.00           C  
HETATM    9  C9  UNL     1       0.594   6.511   4.505  1.00  0.00           C  
HETATM   10  C10 UNL     1       1.335   5.615   3.935  1.00  0.00           C  
HETATM   11  C11 UNL     1       0.906   4.682   2.880  1.00  0.00           C  
HETATM   12  C12 UNL     1       1.135   3.265   3.373  1.00  0.00           C  
HETATM   13  C13 UNL     1       2.598   3.002   3.640  1.00  0.00           C  
HETATM   14  C14 UNL     1       3.478   3.169   2.422  1.00  0.00           C  
HETATM   15  C15 UNL     1       3.037   2.209   1.370  1.00  0.00           C  
HETATM   16  C16 UNL     1       3.820   2.212   0.111  1.00  0.00           C  
HETATM   17  C17 UNL     1       3.874   3.469  -0.665  1.00  0.00           C  
HETATM   18  C18 UNL     1       2.601   4.008  -1.141  1.00  0.00           C  
HETATM   19  O1  UNL     1       2.224   5.153  -0.741  1.00  0.00           O  
HETATM   20  O2  UNL     1       1.764   3.349  -2.010  1.00  0.00           O  
HETATM   21  C19 UNL     1       0.554   3.869  -2.480  1.00  0.00           C  
HETATM   22  C20 UNL     1      -0.666   3.100  -1.991  1.00  0.00           C  
HETATM   23  O3  UNL     1      -0.631   1.760  -2.402  1.00  0.00           O  
HETATM   24  C21 UNL     1      -1.629   0.846  -2.112  1.00  0.00           C  
HETATM   25  O4  UNL     1      -2.614   1.250  -1.447  1.00  0.00           O  
HETATM   26  C22 UNL     1      -1.584  -0.565  -2.547  1.00  0.00           C  
HETATM   27  C23 UNL     1      -1.357  -1.545  -1.429  1.00  0.00           C  
HETATM   28  C24 UNL     1      -2.417  -1.543  -0.385  1.00  0.00           C  
HETATM   29  C25 UNL     1      -2.215  -2.501   0.745  1.00  0.00           C  
HETATM   30  C26 UNL     1      -2.138  -3.903   0.218  1.00  0.00           C  
HETATM   31  C27 UNL     1      -1.951  -4.906   1.359  1.00  0.00           C  
HETATM   32  C28 UNL     1      -1.859  -6.311   0.800  1.00  0.00           C  
HETATM   33  C29 UNL     1      -1.682  -7.345   1.839  1.00  0.00           C  
HETATM   34  C30 UNL     1      -0.554  -7.280   2.769  1.00  0.00           C  
HETATM   35  C31 UNL     1       0.843  -7.335   2.310  1.00  0.00           C  
HETATM   36  C32 UNL     1       1.345  -6.276   1.403  1.00  0.00           C  
HETATM   37  C33 UNL     1       2.837  -6.471   1.083  1.00  0.00           C  
HETATM   38  C34 UNL     1       3.680  -6.418   2.342  1.00  0.00           C  
HETATM   39  C35 UNL     1       3.541  -5.110   3.052  1.00  0.00           C  
HETATM   40  C36 UNL     1       4.381  -5.050   4.301  1.00  0.00           C  
HETATM   41  C37 UNL     1       3.998  -6.118   5.285  1.00  0.00           C  
HETATM   42  C38 UNL     1       4.860  -6.013   6.535  1.00  0.00           C  
HETATM   43  C39 UNL     1       0.540   3.956  -3.999  1.00  0.00           C  
HETATM   44  O5  UNL     1       0.711   2.648  -4.493  1.00  0.00           O  
HETATM   45  P1  UNL     1       0.709   2.592  -6.154  1.00  0.00           P  
HETATM   46  O6  UNL     1       0.668   4.006  -6.685  1.00  0.00           O  
HETATM   47  O7  UNL     1       2.287   2.041  -6.582  1.00  0.00           O  
HETATM   48  O8  UNL     1      -0.336   1.546  -6.839  1.00  0.00           O  
HETATM   49  C40 UNL     1      -0.256   1.239  -8.162  1.00  0.00           C  
HETATM   50  C41 UNL     1       0.195  -0.156  -8.455  1.00  0.00           C  
HETATM   51  O9  UNL     1       0.748  -0.677  -7.282  1.00  0.00           O  
HETATM   52  C42 UNL     1      -0.837  -1.103  -8.942  1.00  0.00           C  
HETATM   53  O10 UNL     1      -1.510  -1.785  -7.927  1.00  0.00           O  
HETATM   54  C43 UNL     1      -1.877  -0.497  -9.843  1.00  0.00           C  
HETATM   55  O11 UNL     1      -2.863  -1.451 -10.076  1.00  0.00           O  
HETATM   56  C44 UNL     1      -2.493   0.680  -9.176  1.00  0.00           C  
HETATM   57  O12 UNL     1      -3.179   0.368  -8.014  1.00  0.00           O  
HETATM   58  C45 UNL     1      -1.417   1.713  -8.990  1.00  0.00           C  
HETATM   59  O13 UNL     1      -2.000   2.837  -8.404  1.00  0.00           O  
HETATM   60  H1  UNL     1      -3.947   1.564   3.950  1.00  0.00           H  
HETATM   61  H2  UNL     1      -2.683   1.210   2.744  1.00  0.00           H  
HETATM   62  H3  UNL     1      -3.568   2.788   2.643  1.00  0.00           H  
HETATM   63  H4  UNL     1      -1.718   3.529   3.718  1.00  0.00           H  
HETATM   64  H5  UNL     1      -1.294   1.888   4.387  1.00  0.00           H  
HETATM   65  H6  UNL     1      -3.168   2.054   5.974  1.00  0.00           H  
HETATM   66  H7  UNL     1      -1.967   3.328   6.283  1.00  0.00           H  
HETATM   67  H8  UNL     1      -4.575   3.494   4.638  1.00  0.00           H  
HETATM   68  H9  UNL     1      -4.439   3.970   6.325  1.00  0.00           H  
HETATM   69  H10 UNL     1      -2.963   5.218   3.929  1.00  0.00           H  
HETATM   70  H11 UNL     1      -4.471   5.902   4.694  1.00  0.00           H  
HETATM   71  H12 UNL     1      -3.098   6.282   6.846  1.00  0.00           H  
HETATM   72  H13 UNL     1      -1.153   7.368   6.364  1.00  0.00           H  
HETATM   73  H14 UNL     1      -1.300   6.238   3.482  1.00  0.00           H  
HETATM   74  H15 UNL     1      -0.877   7.905   3.906  1.00  0.00           H  
HETATM   75  H16 UNL     1       1.091   7.132   5.288  1.00  0.00           H  
HETATM   76  H17 UNL     1       2.392   5.525   4.251  1.00  0.00           H  
HETATM   77  H18 UNL     1       1.509   4.807   1.946  1.00  0.00           H  
HETATM   78  H19 UNL     1      -0.151   4.825   2.658  1.00  0.00           H  
HETATM   79  H20 UNL     1       0.666   3.218   4.403  1.00  0.00           H  
HETATM   80  H21 UNL     1       0.715   2.504   2.740  1.00  0.00           H  
HETATM   81  H22 UNL     1       2.983   3.607   4.500  1.00  0.00           H  
HETATM   82  H23 UNL     1       2.641   1.938   4.018  1.00  0.00           H  
HETATM   83  H24 UNL     1       4.528   2.940   2.759  1.00  0.00           H  
HETATM   84  H25 UNL     1       3.505   4.223   2.096  1.00  0.00           H  
HETATM   85  H26 UNL     1       1.948   2.322   1.169  1.00  0.00           H  
HETATM   86  H27 UNL     1       3.146   1.175   1.813  1.00  0.00           H  
HETATM   87  H28 UNL     1       4.859   1.844   0.258  1.00  0.00           H  
HETATM   88  H29 UNL     1       3.353   1.428  -0.556  1.00  0.00           H  
HETATM   89  H30 UNL     1       4.423   4.238  -0.079  1.00  0.00           H  
HETATM   90  H31 UNL     1       4.491   3.265  -1.589  1.00  0.00           H  
HETATM   91  H32 UNL     1       0.424   4.889  -2.084  1.00  0.00           H  
HETATM   92  H33 UNL     1      -0.798   3.251  -0.911  1.00  0.00           H  
HETATM   93  H34 UNL     1      -1.542   3.579  -2.495  1.00  0.00           H  
HETATM   94  H35 UNL     1      -0.908  -0.728  -3.402  1.00  0.00           H  
HETATM   95  H36 UNL     1      -2.627  -0.786  -2.932  1.00  0.00           H  
HETATM   96  H37 UNL     1      -1.312  -2.559  -1.904  1.00  0.00           H  
HETATM   97  H38 UNL     1      -0.351  -1.315  -1.013  1.00  0.00           H  
HETATM   98  H39 UNL     1      -3.391  -1.836  -0.879  1.00  0.00           H  
HETATM   99  H40 UNL     1      -2.630  -0.512   0.017  1.00  0.00           H  
HETATM  100  H41 UNL     1      -1.361  -2.231   1.400  1.00  0.00           H  
HETATM  101  H42 UNL     1      -3.121  -2.409   1.405  1.00  0.00           H  
HETATM  102  H43 UNL     1      -3.089  -4.129  -0.303  1.00  0.00           H  
HETATM  103  H44 UNL     1      -1.294  -3.992  -0.507  1.00  0.00           H  
HETATM  104  H45 UNL     1      -2.828  -4.889   2.036  1.00  0.00           H  
HETATM  105  H46 UNL     1      -1.075  -4.594   1.921  1.00  0.00           H  
HETATM  106  H47 UNL     1      -1.286  -6.406  -0.128  1.00  0.00           H  
HETATM  107  H48 UNL     1      -2.944  -6.486   0.412  1.00  0.00           H  
HETATM  108  H49 UNL     1      -1.631  -8.335   1.307  1.00  0.00           H  
HETATM  109  H50 UNL     1      -2.636  -7.390   2.431  1.00  0.00           H  
HETATM  110  H51 UNL     1      -0.677  -8.190   3.467  1.00  0.00           H  
HETATM  111  H52 UNL     1      -0.656  -6.438   3.525  1.00  0.00           H  
HETATM  112  H53 UNL     1       0.978  -8.345   1.793  1.00  0.00           H  
HETATM  113  H54 UNL     1       1.539  -7.439   3.204  1.00  0.00           H  
HETATM  114  H55 UNL     1       1.243  -5.272   1.819  1.00  0.00           H  
HETATM  115  H56 UNL     1       0.859  -6.345   0.404  1.00  0.00           H  
HETATM  116  H57 UNL     1       3.128  -5.622   0.434  1.00  0.00           H  
HETATM  117  H58 UNL     1       3.000  -7.404   0.516  1.00  0.00           H  
HETATM  118  H59 UNL     1       4.743  -6.482   1.981  1.00  0.00           H  
HETATM  119  H60 UNL     1       3.542  -7.302   2.982  1.00  0.00           H  
HETATM  120  H61 UNL     1       3.744  -4.244   2.393  1.00  0.00           H  
HETATM  121  H62 UNL     1       2.480  -4.948   3.407  1.00  0.00           H  
HETATM  122  H63 UNL     1       4.232  -4.059   4.783  1.00  0.00           H  
HETATM  123  H64 UNL     1       5.436  -5.204   4.013  1.00  0.00           H  
HETATM  124  H65 UNL     1       2.937  -6.054   5.594  1.00  0.00           H  
HETATM  125  H66 UNL     1       4.181  -7.135   4.883  1.00  0.00           H  
HETATM  126  H67 UNL     1       4.945  -6.996   6.999  1.00  0.00           H  
HETATM  127  H68 UNL     1       5.885  -5.700   6.232  1.00  0.00           H  
HETATM  128  H69 UNL     1       4.412  -5.283   7.247  1.00  0.00           H  
HETATM  129  H70 UNL     1       1.387   4.567  -4.372  1.00  0.00           H  
HETATM  130  H71 UNL     1      -0.392   4.427  -4.305  1.00  0.00           H  
HETATM  131  H72 UNL     1       2.920   2.795  -6.644  1.00  0.00           H  
HETATM  132  H73 UNL     1       0.592   1.891  -8.508  1.00  0.00           H  
HETATM  133  H74 UNL     1       1.056  -0.196  -9.192  1.00  0.00           H  
HETATM  134  H75 UNL     1       0.968  -1.652  -7.364  1.00  0.00           H  
HETATM  135  H76 UNL     1      -0.359  -1.915  -9.551  1.00  0.00           H  
HETATM  136  H77 UNL     1      -1.257  -1.488  -7.029  1.00  0.00           H  
HETATM  137  H78 UNL     1      -1.464  -0.190 -10.819  1.00  0.00           H  
HETATM  138  H79 UNL     1      -2.794  -2.218  -9.436  1.00  0.00           H  
HETATM  139  H80 UNL     1      -3.239   1.119  -9.874  1.00  0.00           H  
HETATM  140  H81 UNL     1      -3.323   1.157  -7.434  1.00  0.00           H  
HETATM  141  H82 UNL     1      -1.129   2.036 -10.014  1.00  0.00           H  
HETATM  142  H83 UNL     1      -2.526   3.337  -9.054  1.00  0.00           H  
CONECT    1    2   60   61   62
CONECT    2    3   63   64
CONECT    3    4   65   66
CONECT    4    5   67   68
CONECT    5    6   69   70
CONECT    6    7    7   71
CONECT    7    8   72
CONECT    8    9   73   74
CONECT    9   10   10   75
CONECT   10   11   76
CONECT   11   12   77   78
CONECT   12   13   79   80
CONECT   13   14   81   82
CONECT   14   15   83   84
CONECT   15   16   85   86
CONECT   16   17   87   88
CONECT   17   18   89   90
CONECT   18   19   19   20
CONECT   20   21
CONECT   21   22   43   91
CONECT   22   23   92   93
CONECT   23   24
CONECT   24   25   25   26
CONECT   26   27   94   95
CONECT   27   28   96   97
CONECT   28   29   98   99
CONECT   29   30  100  101
CONECT   30   31  102  103
CONECT   31   32  104  105
CONECT   32   33  106  107
CONECT   33   34  108  109
CONECT   34   35  110  111
CONECT   35   36  112  113
CONECT   36   37  114  115
CONECT   37   38  116  117
CONECT   38   39  118  119
CONECT   39   40  120  121
CONECT   40   41  122  123
CONECT   41   42  124  125
CONECT   42  126  127  128
CONECT   43   44  129  130
CONECT   44   45
CONECT   45   46   46   47   48
CONECT   47  131
CONECT   48   49
CONECT   49   50   58  132
CONECT   50   51   52  133
CONECT   51  134
CONECT   52   53   54  135
CONECT   53  136
CONECT   54   55   56  137
CONECT   55  138
CONECT   56   57   58  139
CONECT   57  140
CONECT   58   59  141
CONECT   59  142
END
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SMILES for #<Metabolite:0x00007fd086dc5df8>

[H][C@@](COC(=O)CCCCCCCCCCCCCCCCC)(COP(O)(=O)O[C@H]1C(O)C(O)C(O)[C@@H](O)C1O)OC(=O)CCCCCCC\C=C/C\C=C/CCCCC
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INCHI for #<Metabolite:0x00007fd086dc5df8>

InChI=1S/C45H83O13P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-38(46)55-35-37(36-56-59(53,54)58-45-43(51)41(49)40(48)42(50)44(45)52)57-39(47)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h12,14,18,20,37,40-45,48-52H,3-11,13,15-17,19,21-36H2,1-2H3,(H,53,54)/b14-12-,20-18-/t37-,40?,41-,42?,43?,44?,45-/m1/s1
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Synonyms
ValueSource
1-Octadecanoyl-2-(9Z,12Z-octadecadienoyl)-sn-glycero-3-phospho-(1'-myo-inositol)HMDB
1-Stearoyl-2-linoleoyl-sn-glycero-3-phosphoinositolHMDB
Phosphatidylinositol(18:0/18:2)HMDB
Phosphatidylinositol(18:0/18:2n6)HMDB
Phosphatidylinositol(18:0/18:2W6)HMDB
Phosphatidylinositol(36:2)HMDB
PI(18:0/18:2)HMDB
PI(18:0/18:2n6)HMDB
PI(18:0/18:2W6)HMDB
PI(36:2)HMDB
Pino(18:0/18:2)HMDB
Pino(18:0/18:2n6)HMDB
Pino(18:0/18:2W6)HMDB
Pino(36:2)HMDB
1-Octadecanoyl-2-(9Z,12Z-octadecadienoyl)-sn-glycero-3-phosphoinositolHMDB
PI(18:0/18:2(9Z,12Z))Lipid Annotator
Molecular FormulaC45H83O13P
Average Mass863.1065
Monoisotopic Mass862.557129254
IUPAC Name[(2R)-2-[(9Z,12Z)-octadeca-9,12-dienoyloxy]-3-(octadecanoyloxy)propoxy]({[(1s,3R)-2,3,4,5,6-pentahydroxycyclohexyl]oxy})phosphinic acid
Traditional Name(2R)-2-[(9Z,12Z)-octadeca-9,12-dienoyloxy]-3-(octadecanoyloxy)propoxy([(1s,3R)-2,3,4,5,6-pentahydroxycyclohexyl]oxy)phosphinic acid
CAS Registry NumberNot Available
SMILES
[H][C@@](COC(=O)CCCCCCCCCCCCCCCCC)(COP(O)(=O)O[C@H]1C(O)C(O)C(O)[C@@H](O)C1O)OC(=O)CCCCCCC\C=C/C\C=C/CCCCC
InChI Identifier
InChI=1S/C45H83O13P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-38(46)55-35-37(36-56-59(53,54)58-45-43(51)41(49)40(48)42(50)44(45)52)57-39(47)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h12,14,18,20,37,40-45,48-52H,3-11,13,15-17,19,21-36H2,1-2H3,(H,53,54)/b14-12-,20-18-/t37-,40?,41-,42?,43?,44?,45-/m1/s1
InChI KeyKZVRAFHIKMDULK-PDPKURFXSA-N