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Showing metabocard for PI(18:3(9Z,12Z,15Z)/18:1(9Z)) (HMDB0009864)

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enzymes (80) Show 80 proteins
Record Information
Version5.0
StatusDetected and Quantified
Creation Date2008-09-12 02:01:05 UTC
Update Date2022-03-07 02:50:44 UTC
HMDB IDHMDB0009864
Secondary Accession Numbers
  • HMDB09864
Metabolite Identification
Common NamePI(18:3(9Z,12Z,15Z)/18:1(9Z))
DescriptionPI(18:3(9Z,12Z,15Z)/18:1(9Z)) 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(18:3(9Z,12Z,15Z)/18:1(9Z)), in particular, consists of one chain of a-linolenic acid at the C-1 position and one chain of oleic acid at the C-2 position. The a-linolenic acid moiety is derived from seed oils, especially canola and soybean oil, while the oleic acid moiety is derived from vegetable oils, especially olive and canola oil. 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 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
Data?1582752755
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0009864 (PI(18:3(9Z,12Z,15Z)/18:1(9Z)))


  Mrv1652312131717242D          

 60 60  0  0  1  0            999 V2000
   23.8991   -4.9210    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   24.6156   -3.7468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.3967   -4.2046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.4515   -3.7369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.7029   -4.9829    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   24.9317   -4.4954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8473   -4.6646    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.9435   -3.9455    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.3633   -4.6975    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   28.0891   -4.1021    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.9994   -3.4081    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.9369   -3.2706    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.6042   -5.3763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8989   -5.7834    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   19.1938   -5.3763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.1423   -5.7244    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.4886   -5.7834    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.0145   -5.2093    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   22.4217   -5.9144    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.6074   -4.5040    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.5252   -6.4920    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.3600   -6.4331    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6280   -5.3709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3425   -5.7834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0570   -5.3709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4859   -5.7834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2004   -5.3709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9149   -5.3709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6294   -5.7834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3439   -5.3709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0583   -5.3709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7728   -5.7834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4873   -5.3709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2018   -5.7834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9163   -5.3709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6307   -5.7834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3452   -5.3709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   17.7741   -5.3709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7741   -4.5459    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6646   -6.9045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3791   -6.4919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0936   -6.9045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8080   -6.4920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5225   -6.9045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2370   -6.4920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9515   -6.9045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6660   -6.4920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3804   -6.9045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0949   -6.9044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8094   -6.4919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5239   -6.9044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2384   -6.4919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9529   -6.9044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6673   -6.4919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   18.0963   -6.4919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8107   -6.9044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8107   -7.7295    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  1  0  0  0  0
  5  6  1  1  0  0  0
  1  6  1  1  0  0  0
  7  1  1  0  0  0  0
  8  2  1  0  0  0  0
  9  5  1  0  0  0  0
 10  4  1  0  0  0  0
  3 11  1  0  0  0  0
  6 12  1  0  0  0  0
 14 13  1  0  0  0  0
 15 14  1  0  0  0  0
 13 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
 18  7  1  0  0  0  0
 14 21  1  6  0  0  0
 14 22  1  1  0  0  0
 24 23  1  0  0  0  0
 25 24  1  0  0  0  0
 26 25  2  0  0  0  0
 27 26  1  0  0  0  0
 28 27  1  0  0  0  0
 29 28  2  0  0  0  0
 30 29  1  0  0  0  0
 31 30  1  0  0  0  0
 32 31  2  0  0  0  0
 33 32  1  0  0  0  0
 34 33  1  0  0  0  0
 35 34  1  0  0  0  0
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 41 40  2  0  0  0  0
 17 40  1  0  0  0  0
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 45 44  1  0  0  0  0
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 59 58  1  0  0  0  0
 60 59  2  0  0  0  0
 21 59  1  0  0  0  0
M  END
Download

3D MOL for HMDB0009864 (PI(18:3(9Z,12Z,15Z)/18:1(9Z)))

HMDB0009864
     RDKit          3D
PI(18:3(9Z,12Z,15Z)/18:1(9Z))
138138  0  0  0  0  0  0  0  0999 V2000
   -4.6707   -2.0484   -2.9812 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2340   -1.3724   -1.7169 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5236   -1.7984   -0.5165 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0150   -2.4087    0.4991 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3967   -2.8582    0.7555 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4145   -2.7057   -0.2271 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5233   -2.0099   -0.1847 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0723   -1.1717    0.8825 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4590   -1.0453    2.1578 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9610    0.0558    2.6684 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9745    1.3391    1.9589 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4887    1.7420    1.8201 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3183    3.0352    1.0846 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8739    3.3981    0.9577 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1665    3.5988    2.2738 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7168    3.9413    2.1092 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4387    5.1912    1.3385 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9691    5.4535    1.2316 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5905    6.3803    0.4517 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0004    4.7717    1.9109 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3855    5.0274    1.7961 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1643    4.0826    2.7548 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6127    4.3291    2.6563 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4054    3.4586    3.3929 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0353    3.9065    3.1970 P   0  0  0  0  0  5  0  0  0  0  0  0
    6.5650    4.3102    4.5423 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1615    5.1927    2.0899 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8811    2.6163    2.5791 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7690    2.5318    1.1708 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.1286    2.7498    0.6045 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2764    4.1416    0.4005 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3551    2.0868   -0.7225 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7481    2.0293   -0.9144 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8833    0.6391   -0.7393 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1158    0.1033   -1.9911 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3681    0.7000   -0.5083 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.9099   -0.6101   -0.5837 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1843    1.1648    0.9105 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7290    0.2183    1.7596 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8090    2.7823    2.3076 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9381    2.0034    3.0275 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5052    2.5356    4.1080 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5143    0.6657    2.6109 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0058    0.6244    1.2133 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9975    0.8624    0.1321 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3640    0.9249   -1.2484 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4097    1.0199   -2.3196 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8103    1.2365   -3.6987 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8204    1.2163   -4.7755 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5249    0.0492   -5.2037 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4285   -1.2311   -4.9378 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4804   -1.8643   -4.0528 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1370   -2.6810   -2.9546 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9745   -3.8004   -3.5657 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5563   -4.6690   -2.4475 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4392   -3.9233   -1.5072 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9657   -4.8775   -0.4603 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8255   -5.4775    0.2945 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3377   -6.4385    1.3826 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8038   -1.3826   -3.8535 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2439   -2.9773   -3.2028 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5993   -2.2709   -2.8761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8923   -0.2675   -1.9006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2997   -1.4056   -1.7673 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4094   -1.5388   -0.5201 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2577   -2.6355    1.3286 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6176   -2.5310    1.8013 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2931   -4.0145    0.9459 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2561   -3.3182   -1.1841 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1251   -2.0847   -1.1423 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2923   -0.1670    0.3758 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1772   -1.5082    1.0665 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4151   -1.9215    2.8533 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5011    0.0656    3.6796 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4876    1.4023    1.0186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4021    2.1451    2.6394 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0457    1.8393    2.8333 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0393    0.9450    1.2233 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7245    2.9731    0.0457 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8803    3.8793    1.5544 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3377    2.5778    0.4327 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7373    4.3220    0.3500 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2514    2.6748    2.8911 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6993    4.3748    2.9005 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

3D SDF for HMDB0009864 (PI(18:3(9Z,12Z,15Z)/18:1(9Z)))


  Mrv1652312131717242D          

 60 60  0  0  1  0            999 V2000
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 18  7  1  0  0  0  0
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M  END
> <DATABASE_ID>
HMDB0009864

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C45H79O13P/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/h5,7,11,13,17-20,37,40-45,48-52H,3-4,6,8-10,12,14-16,21-36H2,1-2H3,(H,53,54)/b7-5-,13-11-,19-17-,20-18-/t37-,40?,41-,42?,43?,44?,45-/m1/s1

> <INCHI_KEY>
CIBWCGFXPGNENM-BVAWILIRSA-N

> <FORMULA>
C45H79O13P

> <MOLECULAR_WEIGHT>
859.0747

> <EXACT_MASS>
858.525829126

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
138

> <JCHEM_AVERAGE_POLARIZABILITY>
97.71104444716622

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(2R)-2-[(9Z)-octadec-9-enoyloxy]-3-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyloxy]propoxy]({[(1s,3R)-2,3,4,5,6-pentahydroxycyclohexyl]oxy})phosphinic acid

> <ALOGPS_LOGP>
6.89

> <JCHEM_LOGP>
9.324643923333337

> <ALOGPS_LOGS>
-6.08

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.360530531715522

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.83325524620329

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6458130204247565

> <JCHEM_POLAR_SURFACE_AREA>
209.50999999999996

> <JCHEM_REFRACTIVITY>
233.43820000000008

> <JCHEM_ROTATABLE_BOND_COUNT>
38

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.21e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-2-[(9Z)-octadec-9-enoyloxy]-3-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyloxy]propoxy([(1s,3R)-2,3,4,5,6-pentahydroxycyclohexyl]oxy)phosphinic acid

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0009864 (PI(18:3(9Z,12Z,15Z)/18:1(9Z)))

HMDB0009864
     RDKit          3D
PI(18:3(9Z,12Z,15Z)/18:1(9Z))
138138  0  0  0  0  0  0  0  0999 V2000
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M  END
Download

PDB for HMDB0009864 (PI(18:3(9Z,12Z,15Z)/18:1(9Z)))

HEADER    PROTEIN                                 13-DEC-17   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   13-DEC-17         0                                  
HETATM    1  C   UNK     0      44.612  -9.186   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      45.949  -6.994   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      49.274  -7.849   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      51.243  -6.976   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      49.845  -9.301   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      46.539  -8.391   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      42.648  -8.707   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0      44.695  -7.365   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0      51.078  -8.769   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0      52.433  -7.657   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0      50.399  -6.362   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0      46.549  -6.105   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0      38.461 -10.036   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      37.145 -10.796   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      35.828 -10.036   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      39.466 -10.686   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0      34.512 -10.796   0.000  0.00  0.00           O+0
HETATM   18  P   UNK     0      41.094  -9.724   0.000  0.00  0.00           P+0
HETATM   19  O   UNK     0      41.854 -11.040   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0      40.334  -8.407   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0      36.447 -12.118   0.000  0.00  0.00           O+0
HETATM   22  H   UNK     0      38.005 -12.008   0.000  0.00  0.00           H+0
HETATM   23  C   UNK     0      10.506 -10.026   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      11.839 -10.796   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      13.173 -10.026   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      14.507 -10.026   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      15.840 -10.796   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      17.174 -10.026   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      18.508 -10.026   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      19.842 -10.796   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      21.175 -10.026   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      22.509 -10.026   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      23.843 -10.796   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      25.176 -10.026   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      26.510 -10.796   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      27.844 -10.026   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      29.177 -10.796   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      30.511 -10.026   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      31.845 -10.796   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      33.178 -10.026   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0      33.178  -8.486   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0      12.441 -12.888   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      13.774 -12.118   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      15.108 -12.888   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      16.442 -12.118   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      17.775 -12.888   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      19.109 -12.118   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      20.443 -12.888   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      21.777 -12.118   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      23.110 -12.888   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      24.444 -12.888   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      25.778 -12.118   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      27.111 -12.888   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      28.445 -12.118   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      29.779 -12.888   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0      31.112 -12.118   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0      32.446 -12.888   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0      33.780 -12.118   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0      35.113 -12.888   0.000  0.00  0.00           C+0
HETATM   60  O   UNK     0      35.113 -14.428   0.000  0.00  0.00           O+0
CONECT    1    2    6    7                                                  
CONECT    2    1    3    8                                                  
CONECT    3    2    4   11                                                  
CONECT    4    3    5   10                                                  
CONECT    5    4    6    9                                                  
CONECT    6    5    1   12                                                  
CONECT    7    1   18                                                       
CONECT    8    2                                                            
CONECT    9    5                                                            
CONECT   10    4                                                            
CONECT   11    3                                                            
CONECT   12    6                                                            
CONECT   13   14   16                                                       
CONECT   14   13   15   21   22                                             
CONECT   15   14   17                                                       
CONECT   16   13   18                                                       
CONECT   17   15   40                                                       
CONECT   18   16   19   20    7                                             
CONECT   19   18                                                            
CONECT   20   18                                                            
CONECT   21   14   59                                                       
CONECT   22   14                                                            
CONECT   23   24                                                            
CONECT   24   23   25                                                       
CONECT   25   24   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   17                                                  
CONECT   41   40                                                            
CONECT   42   43                                                            
CONECT   43   42   44                                                       
CONECT   44   43   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   21                                                  
CONECT   60   59                                                            
MASTER        0    0    0    0    0    0    0    0   60    0  120    0
END
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3D PDB for HMDB0009864 (PI(18:3(9Z,12Z,15Z)/18:1(9Z)))

COMPND    HMDB0009864
HETATM    1  C1  UNL     1      -4.671  -2.048  -2.981  1.00  0.00           C  
HETATM    2  C2  UNL     1      -5.234  -1.372  -1.717  1.00  0.00           C  
HETATM    3  C3  UNL     1      -4.524  -1.798  -0.517  1.00  0.00           C  
HETATM    4  C4  UNL     1      -5.015  -2.409   0.499  1.00  0.00           C  
HETATM    5  C5  UNL     1      -6.397  -2.858   0.756  1.00  0.00           C  
HETATM    6  C6  UNL     1      -7.415  -2.706  -0.227  1.00  0.00           C  
HETATM    7  C7  UNL     1      -8.523  -2.010  -0.185  1.00  0.00           C  
HETATM    8  C8  UNL     1      -9.072  -1.172   0.883  1.00  0.00           C  
HETATM    9  C9  UNL     1      -8.459  -1.045   2.158  1.00  0.00           C  
HETATM   10  C10 UNL     1      -7.961   0.056   2.668  1.00  0.00           C  
HETATM   11  C11 UNL     1      -7.974   1.339   1.959  1.00  0.00           C  
HETATM   12  C12 UNL     1      -6.489   1.742   1.820  1.00  0.00           C  
HETATM   13  C13 UNL     1      -6.318   3.035   1.085  1.00  0.00           C  
HETATM   14  C14 UNL     1      -4.874   3.398   0.958  1.00  0.00           C  
HETATM   15  C15 UNL     1      -4.166   3.599   2.274  1.00  0.00           C  
HETATM   16  C16 UNL     1      -2.717   3.941   2.109  1.00  0.00           C  
HETATM   17  C17 UNL     1      -2.439   5.191   1.339  1.00  0.00           C  
HETATM   18  C18 UNL     1      -0.969   5.453   1.232  1.00  0.00           C  
HETATM   19  O1  UNL     1      -0.590   6.380   0.452  1.00  0.00           O  
HETATM   20  O2  UNL     1       0.000   4.772   1.911  1.00  0.00           O  
HETATM   21  C19 UNL     1       1.386   5.027   1.796  1.00  0.00           C  
HETATM   22  C20 UNL     1       2.164   4.083   2.755  1.00  0.00           C  
HETATM   23  C21 UNL     1       3.613   4.329   2.656  1.00  0.00           C  
HETATM   24  O3  UNL     1       4.405   3.459   3.393  1.00  0.00           O  
HETATM   25  P1  UNL     1       6.035   3.907   3.197  1.00  0.00           P  
HETATM   26  O4  UNL     1       6.565   4.310   4.542  1.00  0.00           O  
HETATM   27  O5  UNL     1       6.162   5.193   2.090  1.00  0.00           O  
HETATM   28  O6  UNL     1       6.881   2.616   2.579  1.00  0.00           O  
HETATM   29  C22 UNL     1       6.769   2.532   1.171  1.00  0.00           C  
HETATM   30  C23 UNL     1       8.129   2.750   0.605  1.00  0.00           C  
HETATM   31  O7  UNL     1       8.276   4.142   0.401  1.00  0.00           O  
HETATM   32  C24 UNL     1       8.355   2.087  -0.722  1.00  0.00           C  
HETATM   33  O8  UNL     1       9.748   2.029  -0.914  1.00  0.00           O  
HETATM   34  C25 UNL     1       7.883   0.639  -0.739  1.00  0.00           C  
HETATM   35  O9  UNL     1       8.116   0.103  -1.991  1.00  0.00           O  
HETATM   36  C26 UNL     1       6.368   0.700  -0.508  1.00  0.00           C  
HETATM   37  O10 UNL     1       5.910  -0.610  -0.584  1.00  0.00           O  
HETATM   38  C27 UNL     1       6.184   1.165   0.911  1.00  0.00           C  
HETATM   39  O11 UNL     1       6.729   0.218   1.760  1.00  0.00           O  
HETATM   40  O12 UNL     1       1.809   2.782   2.308  1.00  0.00           O  
HETATM   41  C28 UNL     1       0.938   2.003   3.027  1.00  0.00           C  
HETATM   42  O13 UNL     1       0.505   2.536   4.108  1.00  0.00           O  
HETATM   43  C29 UNL     1       0.514   0.666   2.611  1.00  0.00           C  
HETATM   44  C30 UNL     1       0.006   0.624   1.213  1.00  0.00           C  
HETATM   45  C31 UNL     1       0.997   0.862   0.132  1.00  0.00           C  
HETATM   46  C32 UNL     1       0.364   0.925  -1.248  1.00  0.00           C  
HETATM   47  C33 UNL     1       1.410   1.020  -2.320  1.00  0.00           C  
HETATM   48  C34 UNL     1       0.810   1.237  -3.699  1.00  0.00           C  
HETATM   49  C35 UNL     1       1.820   1.216  -4.775  1.00  0.00           C  
HETATM   50  C36 UNL     1       2.525   0.049  -5.204  1.00  0.00           C  
HETATM   51  C37 UNL     1       2.429  -1.231  -4.938  1.00  0.00           C  
HETATM   52  C38 UNL     1       1.480  -1.864  -4.053  1.00  0.00           C  
HETATM   53  C39 UNL     1       2.137  -2.681  -2.955  1.00  0.00           C  
HETATM   54  C40 UNL     1       2.974  -3.800  -3.566  1.00  0.00           C  
HETATM   55  C41 UNL     1       3.556  -4.669  -2.447  1.00  0.00           C  
HETATM   56  C42 UNL     1       4.439  -3.923  -1.507  1.00  0.00           C  
HETATM   57  C43 UNL     1       4.966  -4.878  -0.460  1.00  0.00           C  
HETATM   58  C44 UNL     1       3.825  -5.477   0.295  1.00  0.00           C  
HETATM   59  C45 UNL     1       4.338  -6.439   1.383  1.00  0.00           C  
HETATM   60  H1  UNL     1      -4.804  -1.383  -3.854  1.00  0.00           H  
HETATM   61  H2  UNL     1      -5.244  -2.977  -3.203  1.00  0.00           H  
HETATM   62  H3  UNL     1      -3.599  -2.271  -2.876  1.00  0.00           H  
HETATM   63  H4  UNL     1      -4.892  -0.268  -1.901  1.00  0.00           H  
HETATM   64  H5  UNL     1      -6.300  -1.406  -1.767  1.00  0.00           H  
HETATM   65  H6  UNL     1      -3.409  -1.539  -0.520  1.00  0.00           H  
HETATM   66  H7  UNL     1      -4.258  -2.636   1.329  1.00  0.00           H  
HETATM   67  H8  UNL     1      -6.618  -2.531   1.801  1.00  0.00           H  
HETATM   68  H9  UNL     1      -6.293  -4.014   0.946  1.00  0.00           H  
HETATM   69  H10 UNL     1      -7.256  -3.318  -1.184  1.00  0.00           H  
HETATM   70  H11 UNL     1      -9.125  -2.085  -1.142  1.00  0.00           H  
HETATM   71  H12 UNL     1      -9.292  -0.167   0.376  1.00  0.00           H  
HETATM   72  H13 UNL     1     -10.177  -1.508   1.066  1.00  0.00           H  
HETATM   73  H14 UNL     1      -8.415  -1.921   2.853  1.00  0.00           H  
HETATM   74  H15 UNL     1      -7.501   0.066   3.680  1.00  0.00           H  
HETATM   75  H16 UNL     1      -8.488   1.402   1.019  1.00  0.00           H  
HETATM   76  H17 UNL     1      -8.402   2.145   2.639  1.00  0.00           H  
HETATM   77  H18 UNL     1      -6.046   1.839   2.833  1.00  0.00           H  
HETATM   78  H19 UNL     1      -6.039   0.945   1.223  1.00  0.00           H  
HETATM   79  H20 UNL     1      -6.725   2.973   0.046  1.00  0.00           H  
HETATM   80  H21 UNL     1      -6.880   3.879   1.554  1.00  0.00           H  
HETATM   81  H22 UNL     1      -4.338   2.578   0.433  1.00  0.00           H  
HETATM   82  H23 UNL     1      -4.737   4.322   0.350  1.00  0.00           H  
HETATM   83  H24 UNL     1      -4.251   2.675   2.891  1.00  0.00           H  
HETATM   84  H25 UNL     1      -4.699   4.375   2.900  1.00  0.00           H  
HETATM   85  H26 UNL     1      -2.250   3.107   1.537  1.00  0.00           H  
HETATM   86  H27 UNL     1      -2.219   3.934   3.094  1.00  0.00           H  
HETATM   87  H28 UNL     1      -2.911   5.206   0.343  1.00  0.00           H  
HETATM   88  H29 UNL     1      -2.862   6.049   1.893  1.00  0.00           H  
HETATM   89  H30 UNL     1       1.579   6.061   2.092  1.00  0.00           H  
HETATM   90  H31 UNL     1       1.777   4.787   0.782  1.00  0.00           H  
HETATM   91  H32 UNL     1       1.717   4.299   3.749  1.00  0.00           H  
HETATM   92  H33 UNL     1       3.863   5.399   2.938  1.00  0.00           H  
HETATM   93  H34 UNL     1       3.918   4.160   1.588  1.00  0.00           H  
HETATM   94  H35 UNL     1       6.914   5.755   2.437  1.00  0.00           H  
HETATM   95  H36 UNL     1       6.092   3.336   0.863  1.00  0.00           H  
HETATM   96  H37 UNL     1       8.945   2.497   1.326  1.00  0.00           H  
HETATM   97  H38 UNL     1       7.572   4.441  -0.245  1.00  0.00           H  
HETATM   98  H39 UNL     1       7.890   2.609  -1.559  1.00  0.00           H  
HETATM   99  H40 UNL     1       9.973   2.538  -1.760  1.00  0.00           H  
HETATM  100  H41 UNL     1       8.302   0.045   0.091  1.00  0.00           H  
HETATM  101  H42 UNL     1       8.732  -0.679  -1.956  1.00  0.00           H  
HETATM  102  H43 UNL     1       5.871   1.356  -1.253  1.00  0.00           H  
HETATM  103  H44 UNL     1       5.648  -0.903  -1.473  1.00  0.00           H  
HETATM  104  H45 UNL     1       5.111   1.213   1.121  1.00  0.00           H  
HETATM  105  H46 UNL     1       6.048  -0.466   1.938  1.00  0.00           H  
HETATM  106  H47 UNL     1       1.420   0.003   2.659  1.00  0.00           H  
HETATM  107  H48 UNL     1      -0.302   0.263   3.275  1.00  0.00           H  
HETATM  108  H49 UNL     1      -0.389  -0.436   1.067  1.00  0.00           H  
HETATM  109  H50 UNL     1      -0.893   1.265   1.057  1.00  0.00           H  
HETATM  110  H51 UNL     1       1.599   1.781   0.279  1.00  0.00           H  
HETATM  111  H52 UNL     1       1.760   0.036   0.066  1.00  0.00           H  
HETATM  112  H53 UNL     1      -0.225   0.029  -1.424  1.00  0.00           H  
HETATM  113  H54 UNL     1      -0.299   1.812  -1.348  1.00  0.00           H  
HETATM  114  H55 UNL     1       2.029   1.955  -2.137  1.00  0.00           H  
HETATM  115  H56 UNL     1       2.134   0.205  -2.315  1.00  0.00           H  
HETATM  116  H57 UNL     1       0.399   2.338  -3.613  1.00  0.00           H  
HETATM  117  H58 UNL     1      -0.129   0.696  -3.859  1.00  0.00           H  
HETATM  118  H59 UNL     1       1.423   1.819  -5.691  1.00  0.00           H  
HETATM  119  H60 UNL     1       2.622   1.979  -4.428  1.00  0.00           H  
HETATM  120  H61 UNL     1       3.387   0.230  -5.953  1.00  0.00           H  
HETATM  121  H62 UNL     1       3.150  -1.944  -5.432  1.00  0.00           H  
HETATM  122  H63 UNL     1       0.631  -1.305  -3.675  1.00  0.00           H  
HETATM  123  H64 UNL     1       0.969  -2.681  -4.697  1.00  0.00           H  
HETATM  124  H65 UNL     1       2.810  -2.074  -2.358  1.00  0.00           H  
HETATM  125  H66 UNL     1       1.314  -3.154  -2.376  1.00  0.00           H  
HETATM  126  H67 UNL     1       2.335  -4.400  -4.213  1.00  0.00           H  
HETATM  127  H68 UNL     1       3.849  -3.381  -4.107  1.00  0.00           H  
HETATM  128  H69 UNL     1       2.652  -4.978  -1.830  1.00  0.00           H  
HETATM  129  H70 UNL     1       3.956  -5.601  -2.856  1.00  0.00           H  
HETATM  130  H71 UNL     1       3.884  -3.116  -0.957  1.00  0.00           H  
HETATM  131  H72 UNL     1       5.276  -3.389  -2.018  1.00  0.00           H  
HETATM  132  H73 UNL     1       5.677  -4.396   0.242  1.00  0.00           H  
HETATM  133  H74 UNL     1       5.501  -5.735  -0.972  1.00  0.00           H  
HETATM  134  H75 UNL     1       3.188  -6.145  -0.358  1.00  0.00           H  
HETATM  135  H76 UNL     1       3.153  -4.740   0.768  1.00  0.00           H  
HETATM  136  H77 UNL     1       5.008  -7.195   0.965  1.00  0.00           H  
HETATM  137  H78 UNL     1       3.426  -6.980   1.772  1.00  0.00           H  
HETATM  138  H79 UNL     1       4.781  -5.849   2.188  1.00  0.00           H  
CONECT    1    2   60   61   62
CONECT    2    3   63   64
CONECT    3    4    4   65
CONECT    4    5   66
CONECT    5    6   67   68
CONECT    6    7    7   69
CONECT    7    8   70
CONECT    8    9   71   72
CONECT    9   10   10   73
CONECT   10   11   74
CONECT   11   12   75   76
CONECT   12   13   77   78
CONECT   13   14   79   80
CONECT   14   15   81   82
CONECT   15   16   83   84
CONECT   16   17   85   86
CONECT   17   18   87   88
CONECT   18   19   19   20
CONECT   20   21
CONECT   21   22   89   90
CONECT   22   23   40   91
CONECT   23   24   92   93
CONECT   24   25
CONECT   25   26   26   27   28
CONECT   27   94
CONECT   28   29
CONECT   29   30   38   95
CONECT   30   31   32   96
CONECT   31   97
CONECT   32   33   34   98
CONECT   33   99
CONECT   34   35   36  100
CONECT   35  101
CONECT   36   37   38  102
CONECT   37  103
CONECT   38   39  104
CONECT   39  105
CONECT   40   41
CONECT   41   42   42   43
CONECT   43   44  106  107
CONECT   44   45  108  109
CONECT   45   46  110  111
CONECT   46   47  112  113
CONECT   47   48  114  115
CONECT   48   49  116  117
CONECT   49   50  118  119
CONECT   50   51   51  120
CONECT   51   52  121
CONECT   52   53  122  123
CONECT   53   54  124  125
CONECT   54   55  126  127
CONECT   55   56  128  129
CONECT   56   57  130  131
CONECT   57   58  132  133
CONECT   58   59  134  135
CONECT   59  136  137  138
END
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SMILES for HMDB0009864 (PI(18:3(9Z,12Z,15Z)/18:1(9Z)))

[H][C@@](COC(=O)CCCCCCC\C=C/C\C=C/C\C=C/CC)(COP(O)(=O)O[C@H]1C(O)C(O)C(O)[C@@H](O)C1O)OC(=O)CCCCCCC\C=C/CCCCCCCC
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INCHI for HMDB0009864 (PI(18:3(9Z,12Z,15Z)/18:1(9Z)))

InChI=1S/C45H79O13P/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/h5,7,11,13,17-20,37,40-45,48-52H,3-4,6,8-10,12,14-16,21-36H2,1-2H3,(H,53,54)/b7-5-,13-11-,19-17-,20-18-/t37-,40?,41-,42?,43?,44?,45-/m1/s1
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View in JSmolView Stereo Labels
Synonyms
ValueSource
PI(36:4)HMDB
1-a-Linolenoyl-2-oleoyl-sn-glycero-3-phosphoinositolHMDB
Phosphatidylinositol(36:4)HMDB
PIno(18:3/18:1)HMDB
PIno(36:4)HMDB
PI(18:3/18:1)HMDB
Phosphatidylinositol(18:3/18:1)HMDB
1-(9Z,12Z,15Z-Octadeatrienoyl)-2-(9Z-octadecenoyl)-sn-glycero-3-phosphoinositolHMDB
1-(9Z,12Z,15Z-Octadeatrienoyl)-2-(9Z-octadecenoyl)-sn-glycero-3-phospho-(1'-myo-inositol)HMDB
PI(18:3(9Z,12Z,15Z)/18:1(9Z))Lipid Annotator
Chemical FormulaC45H79O13P
Average Molecular Weight859.0747
Monoisotopic Molecular Weight858.525829126
IUPAC Name[(2R)-2-[(9Z)-octadec-9-enoyloxy]-3-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyloxy]propoxy]({[(1s,3R)-2,3,4,5,6-pentahydroxycyclohexyl]oxy})phosphinic acid
Traditional Name(2R)-2-[(9Z)-octadec-9-enoyloxy]-3-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyloxy]propoxy([(1s,3R)-2,3,4,5,6-pentahydroxycyclohexyl]oxy)phosphinic acid
CAS Registry NumberNot Available
SMILES
[H][C@@](COC(=O)CCCCCCC\C=C/C\C=C/C\C=C/CC)(COP(O)(=O)O[C@H]1C(O)C(O)C(O)[C@@H](O)C1O)OC(=O)CCCCCCC\C=C/CCCCCCCC
InChI Identifier
InChI=1S/C45H79O13P/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/h5,7,11,13,17-20,37,40-45,48-52H,3-4,6,8-10,12,14-16,21-36H2,1-2H3,(H,53,54)/b7-5-,13-11-,19-17-,20-18-/t37-,40?,41-,42?,43?,44?,45-/m1/s1
InChI KeyCIBWCGFXPGNENM-BVAWILIRSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as phosphatidylinositols. These are glycerophosphoinositols where the glycerol is esterified with two fatty acids.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassGlycerophospholipids
Sub ClassGlycerophosphoinositols
Direct ParentPhosphatidylinositols
Alternative Parents
Substituents
  • Diacylglycerophosphoinositol
  • Inositol phosphate
  • Cyclohexanol
  • Dialkyl phosphate
  • Fatty acid ester
  • Cyclitol or derivatives
  • Fatty acyl
  • Alkyl phosphate
  • Dicarboxylic acid or derivatives
  • Phosphoric acid ester
  • Organic phosphoric acid derivative
  • Cyclic alcohol
  • Carboxylic acid ester
  • Secondary alcohol
  • Carboxylic acid derivative
  • Polyol
  • Hydrocarbon derivative
  • Organic oxide
  • Alcohol
  • Carbonyl group
  • Organic oxygen compound
  • Organooxygen compound
  • Aliphatic homomonocyclic compound
Molecular FrameworkAliphatic homomonocyclic compounds
External Descriptors
Ontology
Physiological effect
Health effect
Disposition
Biological locationSource
Process
Naturally occurring process
RoleNot Available
Physical Properties
StateSolid
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
Water Solubility0.00072 g/LALOGPS
logP6.89ALOGPS
logP9.32ChemAxon
logS-6.1ALOGPS
pKa (Strongest Acidic)1.83ChemAxon
pKa (Strongest Basic)-3.6ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count9ChemAxon
Hydrogen Donor Count6ChemAxon
Polar Surface Area209.51 ŲChemAxon
Rotatable Bond Count38ChemAxon
Refractivity233.44 m³·mol⁻¹ChemAxon
Polarizability97.71 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]+259.73230932474
DeepCCS[M-H]-257.90730932474
DeepCCS[M-2H]-291.14630932474
DeepCCS[M+Na]+265.33830932474
AllCCS[M+H]+294.832859911
AllCCS[M+H-H2O]+295.132859911
AllCCS[M+NH4]+294.532859911
AllCCS[M+Na]+294.432859911
AllCCS[M-H]-286.932859911
AllCCS[M+Na-2H]-293.632859911
AllCCS[M+HCOO]-300.932859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
PI(18:3(9Z,12Z,15Z)/18:1(9Z))[H][C@@](COC(=O)CCCCCCC\C=C/C\C=C/C\C=C/CC)(COP(O)(=O)O[C@H]1C(O)C(O)C(O)[C@@H](O)C1O)OC(=O)CCCCCCC\C=C/CCCCCCCC4955.3Standard polar33892256
PI(18:3(9Z,12Z,15Z)/18:1(9Z))[H][C@@](COC(=O)CCCCCCC\C=C/C\C=C/C\C=C/CC)(COP(O)(=O)O[C@H]1C(O)C(O)C(O)[C@@H](O)C1O)OC(=O)CCCCCCC\C=C/CCCCCCCC4916.6Standard non polar33892256
PI(18:3(9Z,12Z,15Z)/18:1(9Z))[H][C@@](COC(=O)CCCCCCC\C=C/C\C=C/C\C=C/CC)(COP(O)(=O)O[C@H]1C(O)C(O)C(O)[C@@H](O)C1O)OC(=O)CCCCCCC\C=C/CCCCCCCC6060.2Semi standard non polar33892256
Spectra

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - PI(18:3(9Z,12Z,15Z)/18:1(9Z)) 10V, Positive-QTOFsplash10-07ym-0282192070-34bdb3cb572cb8aef69b2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - PI(18:3(9Z,12Z,15Z)/18:1(9Z)) 20V, Positive-QTOFsplash10-014l-0094040020-25e3b2dcc10079b236442017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - PI(18:3(9Z,12Z,15Z)/18:1(9Z)) 40V, Positive-QTOFsplash10-00ke-5897261010-53125fdca8de8526fd0e2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - PI(18:3(9Z,12Z,15Z)/18:1(9Z)) 10V, Negative-QTOFsplash10-0a4i-0090030030-a12d8b555b4fa6013f252017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - PI(18:3(9Z,12Z,15Z)/18:1(9Z)) 20V, Negative-QTOFsplash10-056r-4190020010-7b6fea752c7f37d4190c2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - PI(18:3(9Z,12Z,15Z)/18:1(9Z)) 40V, Negative-QTOFsplash10-004i-9030000000-6754850ba4f1d7db54112017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - PI(18:3(9Z,12Z,15Z)/18:1(9Z)) 10V, Negative-QTOFsplash10-0a4i-0000000090-6b29193b1157d775b0692021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - PI(18:3(9Z,12Z,15Z)/18:1(9Z)) 20V, Negative-QTOFsplash10-0a4i-0000000090-6b29193b1157d775b0692021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - PI(18:3(9Z,12Z,15Z)/18:1(9Z)) 40V, Negative-QTOFsplash10-02ao-0060970010-697eaacc59a01d79ef6d2021-09-24Wishart LabView Spectrum
Biological Properties
Cellular Locations
  • Extracellular
  • Membrane
Biospecimen Locations
  • Blood
  • Feces
Tissue Locations
  • All Tissues
  • Brain
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodDetected and Quantified1.27 +/- 0.08 uMAdult (>18 years old)BothNormal details
Abnormal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
FecesDetected but not QuantifiedNot QuantifiedNewborn (0-30 days old)Not Specified
Premature neonates		 details
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 ID88673
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

Only showing the first 10 proteins. There are 80 proteins in total.

Show all enzymes and transporters

Enzymes

Enzyme Details
1. 1-phosphatidylinositol 4,5-bisphosphate phosphodiesterase beta-1
General function:
Involved in calcium ion binding
Specific function:
The production of the second messenger molecules diacylglycerol (DAG) and inositol 1,4,5-trisphosphate (IP3) is mediated by activated phosphatidylinositol-specific phospholipase C enzymes.
Gene Name:
PLCB1
Uniprot ID:
Q9NQ66
Molecular weight:
138565.805
Enzyme Details
2. 1-phosphatidylinositol 4,5-bisphosphate phosphodiesterase beta-4
General function:
Involved in calcium ion binding
Specific function:
The production of the second messenger molecules diacylglycerol (DAG) and inositol 1,4,5-trisphosphate (IP3) is mediated by activated phosphatidylinositol-specific phospholipase C enzymes. This form has a role in retina signal transduction.
Gene Name:
PLCB4
Uniprot ID:
Q15147
Molecular weight:
136105.065
Enzyme Details
3. 1-phosphatidylinositol 4,5-bisphosphate phosphodiesterase beta-2
General function:
Involved in calcium ion binding
Specific function:
The production of the second messenger molecules diacylglycerol (DAG) and inositol 1,4,5-trisphosphate (IP3) is mediated by activated phosphatidylinositol-specific phospholipase C enzymes.
Gene Name:
PLCB2
Uniprot ID:
Q00722
Molecular weight:
134023.21
Enzyme Details
4. 1-phosphatidylinositol 4,5-bisphosphate phosphodiesterase beta-3
General function:
Involved in calcium ion binding
Specific function:
The production of the second messenger molecules diacylglycerol (DAG) and inositol 1,4,5-trisphosphate (IP3) is mediated by activated phosphatidylinositol-specific phospholipase C enzymes.
Gene Name:
PLCB3
Uniprot ID:
Q01970
Molecular weight:
138797.725
Enzyme Details
5. 1-phosphatidylinositol 4,5-bisphosphate phosphodiesterase gamma-2
General function:
Involved in phosphoinositide phospholipase C activity
Specific function:
The production of the second messenger molecules diacylglycerol (DAG) and inositol 1,4,5-trisphosphate (IP3) is mediated by activated phosphatidylinositol-specific phospholipase C enzymes. It is a crucial enzyme in transmembrane signaling.
Gene Name:
PLCG2
Uniprot ID:
P16885
Molecular weight:
147868.67
Enzyme Details
6. 1-phosphatidylinositol 4,5-bisphosphate phosphodiesterase gamma-1
General function:
Involved in calcium ion binding
Specific function:
Mediates the production of the second messenger molecules diacylglycerol (DAG) and inositol 1,4,5-trisphosphate (IP3). Plays an important role in the regulation of intracellular signaling cascades. Becomes activated in response to ligand-mediated activation of receptor-type tyrosine kinases, such as PDGFRA, PDGFRB, FGFR1, FGFR2, FGFR3 and FGFR4. Plays a role in actin reorganization and cell migration.
Gene Name:
PLCG1
Uniprot ID:
P19174
Molecular weight:
148658.92
Enzyme Details
7. 1-phosphatidylinositol 4,5-bisphosphate phosphodiesterase delta-1
General function:
Involved in calcium ion binding
Specific function:
The production of the second messenger molecules diacylglycerol (DAG) and inositol 1,4,5-trisphosphate (IP3) is mediated by activated phosphatidylinositol-specific phospholipase C enzymes. Essential for trophoblast and placental development.
Gene Name:
PLCD1
Uniprot ID:
P51178
Molecular weight:
88134.23
Enzyme Details
8. N-acetylglucosaminyl-phosphatidylinositol de-N-acetylase
General function:
Involved in N-acetylglucosaminylphosphatidylinositol de
Specific function:
Involved in the second step of GPI biosynthesis. De-N-acetylation of N-acetylglucosaminyl-phosphatidylinositol.
Gene Name:
PIGL
Uniprot ID:
Q9Y2B2
Molecular weight:
28530.965
Enzyme Details
9. Phosphatidylinositol N-acetylglucosaminyltransferase subunit Q
General function:
Involved in phosphatidylinositol N-acetylglucosaminyltransferase activity
Specific function:
Part of the complex catalyzing the transfer of N-acetylglucosamine from UDP-N-acetylglucosamine to phosphatidylinositol, the first step of GPI biosynthesis.
Gene Name:
PIGQ
Uniprot ID:
Q9BRB3
Molecular weight:
65343.25
Enzyme Details
10. Phosphatidylinositol N-acetylglucosaminyltransferase subunit A
General function:
Involved in biosynthetic process
Specific function:
Necessary for the synthesis of N-acetylglucosaminyl-phosphatidylinositol, the very early intermediate in GPI-anchor biosynthesis.
Gene Name:
PIGA
Uniprot ID:
P37287
Molecular weight:
54126.065

Only showing the first 10 proteins. There are 80 proteins in total.

Show all enzymes and transporters