Hmdb loader

Showing metabocard for PI(18:0/16:2(9Z,12Z)) (HMDB0009807)

Jump To Section:
IdentificationTaxonomyOntologyPhysical propertiesSpectraBiological propertiesConcentrationsLinksReferencesenzymes (80) Show 80 proteinsXML
enzymes (80) Show 80 proteins
Record Information
Version5.0
StatusDetected and Quantified
Creation Date2008-09-12 02:00:06 UTC
Update Date2022-03-07 02:50:42 UTC
HMDB IDHMDB0009807
Secondary Accession Numbers
  • HMDB09807
Metabolite Identification
Common NamePI(18:0/16:2(9Z,12Z))
DescriptionPI(18:0/16:2(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(18:0/16:2(9Z,12Z)), in particular, consists of one chain of stearic acid at the C-1 position and one chain of (9Z,12Z-hexadecadienoate) at the C-2 position. The stearic acid moiety is derived from animal fats, coco butter and sesame oil, while the (9Z,12Z-hexadecadienoate) moiety is derived from fish oils. 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?1582752748
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0009807 (PI(18:0/16:2(9Z,12Z)))

PI(18:0/16:2(9Z,12Z))
  Mrv1652312131717462D          

 58 58  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
   -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
    4.1162   -0.1685    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.7899    1.0096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3891    0.7974    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8053    1.2227    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9631    1.2549    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0243    0.1292    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4745    0.8368    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7645    0.7695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -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
   -6.1928    0.7695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9070    0.3564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6211    0.7695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -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
  -12.6201    0.3564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.3342    0.7695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.0484    0.3564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.7625    0.7695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.4766    0.3564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.1908    0.7695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.9049    0.3564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -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
   -4.5026   -0.3562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2167   -0.7693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9308   -0.3562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6450   -0.7693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3591   -0.3562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0733   -0.7693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7874   -0.3562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5016   -0.7693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3266   -0.7693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0407   -0.3562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7548   -0.7693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.5798   -0.7693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.2940   -0.3562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.0081   -0.7693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.7223   -0.3562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  5  1  0  0  0  0
  1  4  1  1  0  0  0
  2  3  1  0  0  0  0
  3 23  1  0  0  0  0
  6  1  1  0  0  0  0
  7  6  1  0  0  0  0
  7  9  1  0  0  0  0
  9  8  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
 12 13  1  0  0  0  0
 12 17  1  0  0  0  0
 12 20  1  0  0  0  0
 13 14  1  0  0  0  0
 13 18  1  0  0  0  0
 14 15  1  0  0  0  0
 14  8  1  1  0  0  0
 15 19  1  0  0  0  0
 16 17  1  0  0  0  0
 16 15  1  0  0  0  0
 16 21  1  1  0  0  0
 17 22  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 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
 42 43  2  0  0  0  0
 42 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
 51 52  2  0  0  0  0
 52 53  1  0  0  0  0
 53 54  1  0  0  0  0
 54 55  2  0  0  0  0
 55 56  1  0  0  0  0
 56 57  1  0  0  0  0
 57 58  1  0  0  0  0
M  END
Download

3D MOL for HMDB0009807 (PI(18:0/16:2(9Z,12Z)))

HMDB0009807
     RDKit          3D
PI(18:0/16:2(9Z,12Z))
136136  0  0  0  0  0  0  0  0999 V2000
   -0.4703    2.7121    4.1901 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7209    1.8472    3.9514 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3648    2.0737    2.5809 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5067    1.1725    2.4877 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7255    0.2181    1.6208 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7609   -0.0677    0.5607 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3487    0.0839   -0.8038 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4064   -0.9205   -1.6500 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9374   -2.2711   -1.4183 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8402   -2.7066   -2.4185 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3177   -2.6581   -3.7997 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4111   -3.1587   -4.8506 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9379   -2.6307   -5.0515 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9345   -2.9762   -4.0008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2982   -2.3315   -4.2786 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1361   -0.8309   -4.2773 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8472   -0.2297   -5.3103 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3095   -0.1108   -3.0922 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1476    1.2649   -3.0511 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0030    1.7174   -2.1891 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0102    1.4431   -0.8637 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0416    0.2246   -0.2684 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0706   -0.7944   -0.9929 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0446    0.0124    1.2064 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2097   -1.4714    1.5630 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1754   -1.5464    3.0499 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3363   -2.8807    3.6645 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3297   -3.9235    3.2982 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0761   -3.5502    3.6214 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0791   -4.6030    3.2972 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1379   -5.0558    1.8833 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2240   -6.1225    1.7885 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5882   -5.6089    2.1621 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0194   -4.4873    1.2404 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3942   -3.9891    1.6497 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7954   -2.8887    0.6965 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1584   -2.3141    1.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1685   -1.7233    2.3862 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5232   -1.1218    2.7203 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8553   -0.0296    1.7376 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3732    2.0581   -2.6899 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9697    3.4148   -2.7147 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2536    4.4343   -2.3221 P   0  0  0  0  0  5  0  0  0  0  0  0
   -6.1300    3.6967   -1.3235 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1661    4.7249   -3.7143 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7151    5.8526   -1.6088 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3659    6.0857   -1.7728 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.0577    7.4912   -2.2524 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9193    8.3428   -1.5239 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6370    7.8854   -1.9175 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1235    8.5574   -3.0378 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7529    6.7031   -1.6695 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4532    6.0727   -2.8790 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2392    5.7490   -0.6334 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4926    5.7894    0.5425 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7029    5.9664   -0.3918 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2876    4.9237    0.3224 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6707    2.7043    5.2816 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3573    2.2051    3.7331 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3769    3.7467    3.8606 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4865    2.0209    4.7056 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3908    0.7842    3.9421 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5749    2.0315    1.8641 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7954    3.1276    2.6117 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2886    1.3321    3.2672 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6351   -0.3835    1.6745 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9400    0.7075    0.5883 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2764   -1.0294    0.7362 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7464    1.0442   -1.1284 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8580   -0.7147   -2.6379 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5484   -2.4856   -0.4242 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7457   -3.0521   -1.5857 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0950   -1.8719   -2.2916 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4471   -3.6495   -2.0951 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3101   -3.2389   -3.8218 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6537   -1.5988   -4.0566 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9824   -3.0773   -5.8565 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3342   -4.3117   -4.7974 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3436   -3.0860   -6.0213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9533   -1.5144   -5.2135 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1694   -4.1030   -4.0637 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5929   -2.8229   -3.0129 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6502   -2.7238   -5.2300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9735   -2.6752   -3.4742 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8764    1.6072   -4.0958 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0077    2.8501   -2.2983 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0774    1.4262   -2.7433 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9147    0.5301    1.6673 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1524    0.3780    1.7080 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4262   -2.0987    1.1429 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2043   -1.8379    1.2066 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2541   -1.0451    3.4339 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0223   -0.9098    3.4294 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3850   -3.2330    3.5359 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2417   -2.7349    4.7822 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5998   -4.8408    3.8864 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4785   -4.2215    2.2390 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4018   -2.6024    3.1243 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1412   -3.3454    4.7097 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9523   -5.5171    3.9413 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1104   -4.2414    3.5652 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3117   -4.2461    1.1692 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1940   -5.6291    1.6225 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3165   -6.5051    0.7314 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9260   -6.9974    2.3842 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7333   -5.3668    3.2108 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2965   -6.4606    1.9239 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2641   -3.7014    1.2046 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1397   -4.8962    0.2082 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1121   -4.8139    1.6302 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3042   -3.5611    2.6795 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0284   -2.0825    0.7035 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7986   -3.2812   -0.3576 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9568   -3.0935    0.9127 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4177   -1.5268    0.2479 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0000   -2.5710    3.1068 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3888   -0.9611    2.4519 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4507   -0.6465    3.7366 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3137   -1.8852    2.7770 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9866    0.2248    1.1066 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7038   -0.3068    1.0678 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1705    0.9214    2.2485 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8423    1.7768   -1.7492 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1240    1.9079   -3.5159 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1765    5.6823   -3.9792 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8570    5.3009   -2.3839 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2372    7.5468   -3.3294 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6679    9.2809   -1.6070 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5865    8.6092   -1.0714 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3365    8.1211   -3.4151 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2238    7.1230   -1.2843 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5171    5.9033   -2.9851 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1316    4.7049   -1.0443 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4307    5.4462    0.3245 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8508    6.8815    0.2087 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4837    5.1530    1.2555 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 22 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 19 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 43 45  1  0
 43 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 48 50  1  0
 50 51  1  0
 50 52  1  0
 52 53  1  0
 52 54  1  0
 54 55  1  0
 54 56  1  0
 56 57  1  0
 56 47  1  0
  1 58  1  0
  1 59  1  0
  1 60  1  0
  2 61  1  0
  2 62  1  0
  3 63  1  0
  3 64  1  0
  4 65  1  0
  5 66  1  0
  6 67  1  0
  6 68  1  0
  7 69  1  0
  8 70  1  0
  9 71  1  0
  9 72  1  0
 10 73  1  0
 10 74  1  0
 11 75  1  0
 11 76  1  0
 12 77  1  0
 12 78  1  0
 13 79  1  0
 13 80  1  0
 14 81  1  0
 14 82  1  0
 15 83  1  0
 15 84  1  0
 19 85  1  6
 20 86  1  0
 20 87  1  0
 24 88  1  0
 24 89  1  0
 25 90  1  0
 25 91  1  0
 26 92  1  0
 26 93  1  0
 27 94  1  0
 27 95  1  0
 28 96  1  0
 28 97  1  0
 29 98  1  0
 29 99  1  0
 30100  1  0
 30101  1  0
 31102  1  0
 31103  1  0
 32104  1  0
 32105  1  0
 33106  1  0
 33107  1  0
 34108  1  0
 34109  1  0
 35110  1  0
 35111  1  0
 36112  1  0
 36113  1  0
 37114  1  0
 37115  1  0
 38116  1  0
 38117  1  0
 39118  1  0
 39119  1  0
 40120  1  0
 40121  1  0
 40122  1  0
 41123  1  0
 41124  1  0
 45125  1  0
 47126  1  6
 48127  1  0
 49128  1  0
 50129  1  0
 51130  1  0
 52131  1  0
 53132  1  0
 54133  1  6
 55134  1  0
 56135  1  0
 57136  1  0
M  END
Download

3D SDF for HMDB0009807 (PI(18:0/16:2(9Z,12Z)))

PI(18:0/16:2(9Z,12Z))
  Mrv1652312131717462D          

 58 58  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
   -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
    4.1162   -0.1685    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.7899    1.0096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3891    0.7974    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8053    1.2227    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9631    1.2549    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0243    0.1292    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4745    0.8368    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7645    0.7695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -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
   -6.1928    0.7695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9070    0.3564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6211    0.7695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -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
  -12.6201    0.3564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.3342    0.7695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.0484    0.3564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.7625    0.7695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.4766    0.3564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.1908    0.7695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.9049    0.3564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -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
   -4.5026   -0.3562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2167   -0.7693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9308   -0.3562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6450   -0.7693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3591   -0.3562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0733   -0.7693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7874   -0.3562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5016   -0.7693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3266   -0.7693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0407   -0.3562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7548   -0.7693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.5798   -0.7693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.2940   -0.3562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.0081   -0.7693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.7223   -0.3562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  5  1  0  0  0  0
  1  4  1  1  0  0  0
  2  3  1  0  0  0  0
  3 23  1  0  0  0  0
  6  1  1  0  0  0  0
  7  6  1  0  0  0  0
  7  9  1  0  0  0  0
  9  8  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
 12 13  1  0  0  0  0
 12 17  1  0  0  0  0
 12 20  1  0  0  0  0
 13 14  1  0  0  0  0
 13 18  1  0  0  0  0
 14 15  1  0  0  0  0
 14  8  1  1  0  0  0
 15 19  1  0  0  0  0
 16 17  1  0  0  0  0
 16 15  1  0  0  0  0
 16 21  1  1  0  0  0
 17 22  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 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
 42 43  2  0  0  0  0
 42 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
 51 52  2  0  0  0  0
 52 53  1  0  0  0  0
 53 54  1  0  0  0  0
 54 55  2  0  0  0  0
 55 56  1  0  0  0  0
 56 57  1  0  0  0  0
 57 58  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0009807

> <DATABASE_NAME>
hmdb

> <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/CCC

> <INCHI_IDENTIFIER>
InChI=1S/C43H79O13P/c1-3-5-7-9-11-13-15-17-18-20-21-23-25-27-29-31-36(44)53-33-35(34-54-57(51,52)56-43-41(49)39(47)38(46)40(48)42(43)50)55-37(45)32-30-28-26-24-22-19-16-14-12-10-8-6-4-2/h8,10,14,16,35,38-43,46-50H,3-7,9,11-13,15,17-34H2,1-2H3,(H,51,52)/b10-8-,16-14-/t35-,38?,39-,40?,41?,42?,43-/m1/s1

> <INCHI_KEY>
YWDSWFNICPHDCI-NYQWBNQISA-N

> <FORMULA>
C43H79O13P

> <MOLECULAR_WEIGHT>
835.0533

> <EXACT_MASS>
834.525829126

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
136

> <JCHEM_AVERAGE_POLARIZABILITY>
97.94357197845684

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
7.14

> <JCHEM_LOGP>
9.159349906666668

> <ALOGPS_LOGS>
-5.93

> <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>
222.00300000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
38

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.91e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-2-[(9Z,12Z)-hexadeca-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 HMDB0009807 (PI(18:0/16:2(9Z,12Z)))

HMDB0009807
     RDKit          3D
PI(18:0/16:2(9Z,12Z))
136136  0  0  0  0  0  0  0  0999 V2000
   -0.4703    2.7121    4.1901 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7209    1.8472    3.9514 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3648    2.0737    2.5809 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5067    1.1725    2.4877 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7255    0.2181    1.6208 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7609   -0.0677    0.5607 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3487    0.0839   -0.8038 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4064   -0.9205   -1.6500 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9374   -2.2711   -1.4183 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8402   -2.7066   -2.4185 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3177   -2.6581   -3.7997 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4111   -3.1587   -4.8506 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9379   -2.6307   -5.0515 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9345   -2.9762   -4.0008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2982   -2.3315   -4.2786 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1361   -0.8309   -4.2773 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8472   -0.2297   -5.3103 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3095   -0.1108   -3.0922 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1476    1.2649   -3.0511 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0030    1.7174   -2.1891 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0102    1.4431   -0.8637 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0416    0.2246   -0.2684 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0706   -0.7944   -0.9929 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0446    0.0124    1.2064 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2097   -1.4714    1.5630 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1754   -1.5464    3.0499 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3363   -2.8807    3.6645 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3297   -3.9235    3.2982 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0761   -3.5502    3.6214 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0791   -4.6030    3.2972 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1379   -5.0558    1.8833 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2240   -6.1225    1.7885 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5882   -5.6089    2.1621 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0194   -4.4873    1.2404 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3942   -3.9891    1.6497 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7954   -2.8887    0.6965 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1584   -2.3141    1.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1685   -1.7233    2.3862 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5232   -1.1218    2.7203 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8553   -0.0296    1.7376 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3732    2.0581   -2.6899 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9697    3.4148   -2.7147 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2536    4.4343   -2.3221 P   0  0  0  0  0  5  0  0  0  0  0  0
   -6.1300    3.6967   -1.3235 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1661    4.7249   -3.7143 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7151    5.8526   -1.6088 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3659    6.0857   -1.7728 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.0577    7.4912   -2.2524 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9193    8.3428   -1.5239 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6370    7.8854   -1.9175 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1235    8.5574   -3.0378 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7529    6.7031   -1.6695 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4532    6.0727   -2.8790 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2392    5.7490   -0.6334 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4926    5.7894    0.5425 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7029    5.9664   -0.3918 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2876    4.9237    0.3224 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6707    2.7043    5.2816 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3573    2.2051    3.7331 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3769    3.7467    3.8606 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4865    2.0209    4.7056 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3908    0.7842    3.9421 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5749    2.0315    1.8641 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7954    3.1276    2.6117 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2886    1.3321    3.2672 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6351   -0.3835    1.6745 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9400    0.7075    0.5883 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2764   -1.0294    0.7362 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7464    1.0442   -1.1284 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8580   -0.7147   -2.6379 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5484   -2.4856   -0.4242 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7457   -3.0521   -1.5857 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0950   -1.8719   -2.2916 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4471   -3.6495   -2.0951 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3101   -3.2389   -3.8218 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6537   -1.5988   -4.0566 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9824   -3.0773   -5.8565 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3342   -4.3117   -4.7974 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3436   -3.0860   -6.0213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9533   -1.5144   -5.2135 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1694   -4.1030   -4.0637 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5929   -2.8229   -3.0129 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6502   -2.7238   -5.2300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9735   -2.6752   -3.4742 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8764    1.6072   -4.0958 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0077    2.8501   -2.2983 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0774    1.4262   -2.7433 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9147    0.5301    1.6673 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1524    0.3780    1.7080 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4262   -2.0987    1.1429 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2043   -1.8379    1.2066 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2541   -1.0451    3.4339 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0223   -0.9098    3.4294 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3850   -3.2330    3.5359 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2417   -2.7349    4.7822 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5998   -4.8408    3.8864 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4785   -4.2215    2.2390 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4018   -2.6024    3.1243 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1412   -3.3454    4.7097 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9523   -5.5171    3.9413 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1104   -4.2414    3.5652 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3117   -4.2461    1.1692 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1940   -5.6291    1.6225 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3165   -6.5051    0.7314 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9260   -6.9974    2.3842 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7333   -5.3668    3.2108 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2965   -6.4606    1.9239 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2641   -3.7014    1.2046 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1397   -4.8962    0.2082 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1121   -4.8139    1.6302 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3042   -3.5611    2.6795 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0284   -2.0825    0.7035 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7986   -3.2812   -0.3576 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9568   -3.0935    0.9127 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4177   -1.5268    0.2479 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0000   -2.5710    3.1068 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3888   -0.9611    2.4519 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4507   -0.6465    3.7366 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3137   -1.8852    2.7770 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9866    0.2248    1.1066 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7038   -0.3068    1.0678 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1705    0.9214    2.2485 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8423    1.7768   -1.7492 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1240    1.9079   -3.5159 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1765    5.6823   -3.9792 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8570    5.3009   -2.3839 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2372    7.5468   -3.3294 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6679    9.2809   -1.6070 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5865    8.6092   -1.0714 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3365    8.1211   -3.4151 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2238    7.1230   -1.2843 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5171    5.9033   -2.9851 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1316    4.7049   -1.0443 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4307    5.4462    0.3245 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8508    6.8815    0.2087 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4837    5.1530    1.2555 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 22 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 19 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 43 45  1  0
 43 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 48 50  1  0
 50 51  1  0
 50 52  1  0
 52 53  1  0
 52 54  1  0
 54 55  1  0
 54 56  1  0
 56 57  1  0
 56 47  1  0
  1 58  1  0
  1 59  1  0
  1 60  1  0
  2 61  1  0
  2 62  1  0
  3 63  1  0
  3 64  1  0
  4 65  1  0
  5 66  1  0
  6 67  1  0
  6 68  1  0
  7 69  1  0
  8 70  1  0
  9 71  1  0
  9 72  1  0
 10 73  1  0
 10 74  1  0
 11 75  1  0
 11 76  1  0
 12 77  1  0
 12 78  1  0
 13 79  1  0
 13 80  1  0
 14 81  1  0
 14 82  1  0
 15 83  1  0
 15 84  1  0
 19 85  1  6
 20 86  1  0
 20 87  1  0
 24 88  1  0
 24 89  1  0
 25 90  1  0
 25 91  1  0
 26 92  1  0
 26 93  1  0
 27 94  1  0
 27 95  1  0
 28 96  1  0
 28 97  1  0
 29 98  1  0
 29 99  1  0
 30100  1  0
 30101  1  0
 31102  1  0
 31103  1  0
 32104  1  0
 32105  1  0
 33106  1  0
 33107  1  0
 34108  1  0
 34109  1  0
 35110  1  0
 35111  1  0
 36112  1  0
 36113  1  0
 37114  1  0
 37115  1  0
 38116  1  0
 38117  1  0
 39118  1  0
 39119  1  0
 40120  1  0
 40121  1  0
 40122  1  0
 41123  1  0
 41124  1  0
 45125  1  0
 47126  1  6
 48127  1  0
 49128  1  0
 50129  1  0
 51130  1  0
 52131  1  0
 53132  1  0
 54133  1  6
 55134  1  0
 56135  1  0
 57136  1  0
M  END
Download

PDB for HMDB0009807 (PI(18:0/16:2(9Z,12Z)))

HEADER    PROTEIN                                 13-DEC-17   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: PI(18:0/16:2(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
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                                                            
MASTER        0    0    0    0    0    0    0    0   58    0  116    0
END
Download

3D PDB for HMDB0009807 (PI(18:0/16:2(9Z,12Z)))

COMPND    HMDB0009807
HETATM    1  C1  UNL     1      -0.470   2.712   4.190  1.00  0.00           C  
HETATM    2  C2  UNL     1       0.721   1.847   3.951  1.00  0.00           C  
HETATM    3  C3  UNL     1       1.365   2.074   2.581  1.00  0.00           C  
HETATM    4  C4  UNL     1       2.507   1.173   2.488  1.00  0.00           C  
HETATM    5  C5  UNL     1       2.725   0.218   1.621  1.00  0.00           C  
HETATM    6  C6  UNL     1       1.761  -0.068   0.561  1.00  0.00           C  
HETATM    7  C7  UNL     1       2.349   0.084  -0.804  1.00  0.00           C  
HETATM    8  C8  UNL     1       2.406  -0.920  -1.650  1.00  0.00           C  
HETATM    9  C9  UNL     1       1.937  -2.271  -1.418  1.00  0.00           C  
HETATM   10  C10 UNL     1       0.840  -2.707  -2.418  1.00  0.00           C  
HETATM   11  C11 UNL     1       1.318  -2.658  -3.800  1.00  0.00           C  
HETATM   12  C12 UNL     1       0.411  -3.159  -4.851  1.00  0.00           C  
HETATM   13  C13 UNL     1      -0.938  -2.631  -5.052  1.00  0.00           C  
HETATM   14  C14 UNL     1      -1.935  -2.976  -4.001  1.00  0.00           C  
HETATM   15  C15 UNL     1      -3.298  -2.331  -4.279  1.00  0.00           C  
HETATM   16  C16 UNL     1      -3.136  -0.831  -4.277  1.00  0.00           C  
HETATM   17  O1  UNL     1      -2.847  -0.230  -5.310  1.00  0.00           O  
HETATM   18  O2  UNL     1      -3.310  -0.111  -3.092  1.00  0.00           O  
HETATM   19  C17 UNL     1      -3.148   1.265  -3.051  1.00  0.00           C  
HETATM   20  C18 UNL     1      -2.003   1.717  -2.189  1.00  0.00           C  
HETATM   21  O3  UNL     1      -2.010   1.443  -0.864  1.00  0.00           O  
HETATM   22  C19 UNL     1      -2.042   0.225  -0.268  1.00  0.00           C  
HETATM   23  O4  UNL     1      -2.071  -0.794  -0.993  1.00  0.00           O  
HETATM   24  C20 UNL     1      -2.045   0.012   1.206  1.00  0.00           C  
HETATM   25  C21 UNL     1      -2.210  -1.471   1.563  1.00  0.00           C  
HETATM   26  C22 UNL     1      -2.175  -1.546   3.050  1.00  0.00           C  
HETATM   27  C23 UNL     1      -2.336  -2.881   3.665  1.00  0.00           C  
HETATM   28  C24 UNL     1      -1.330  -3.923   3.298  1.00  0.00           C  
HETATM   29  C25 UNL     1       0.076  -3.550   3.621  1.00  0.00           C  
HETATM   30  C26 UNL     1       1.079  -4.603   3.297  1.00  0.00           C  
HETATM   31  C27 UNL     1       1.138  -5.056   1.883  1.00  0.00           C  
HETATM   32  C28 UNL     1       2.224  -6.122   1.789  1.00  0.00           C  
HETATM   33  C29 UNL     1       3.588  -5.609   2.162  1.00  0.00           C  
HETATM   34  C30 UNL     1       4.019  -4.487   1.240  1.00  0.00           C  
HETATM   35  C31 UNL     1       5.394  -3.989   1.650  1.00  0.00           C  
HETATM   36  C32 UNL     1       5.795  -2.889   0.696  1.00  0.00           C  
HETATM   37  C33 UNL     1       7.158  -2.314   1.000  1.00  0.00           C  
HETATM   38  C34 UNL     1       7.168  -1.723   2.386  1.00  0.00           C  
HETATM   39  C35 UNL     1       8.523  -1.122   2.720  1.00  0.00           C  
HETATM   40  C36 UNL     1       8.855  -0.030   1.738  1.00  0.00           C  
HETATM   41  C37 UNL     1      -4.373   2.058  -2.690  1.00  0.00           C  
HETATM   42  O5  UNL     1      -3.970   3.415  -2.715  1.00  0.00           O  
HETATM   43  P1  UNL     1      -5.254   4.434  -2.322  1.00  0.00           P  
HETATM   44  O6  UNL     1      -6.130   3.697  -1.324  1.00  0.00           O  
HETATM   45  O7  UNL     1      -6.166   4.725  -3.714  1.00  0.00           O  
HETATM   46  O8  UNL     1      -4.715   5.853  -1.609  1.00  0.00           O  
HETATM   47  C38 UNL     1      -3.366   6.086  -1.773  1.00  0.00           C  
HETATM   48  C39 UNL     1      -3.058   7.491  -2.252  1.00  0.00           C  
HETATM   49  O9  UNL     1      -3.919   8.343  -1.524  1.00  0.00           O  
HETATM   50  C40 UNL     1      -1.637   7.885  -1.918  1.00  0.00           C  
HETATM   51  O10 UNL     1      -1.124   8.557  -3.038  1.00  0.00           O  
HETATM   52  C41 UNL     1      -0.753   6.703  -1.669  1.00  0.00           C  
HETATM   53  O11 UNL     1      -0.453   6.073  -2.879  1.00  0.00           O  
HETATM   54  C42 UNL     1      -1.239   5.749  -0.633  1.00  0.00           C  
HETATM   55  O12 UNL     1      -0.493   5.789   0.543  1.00  0.00           O  
HETATM   56  C43 UNL     1      -2.703   5.966  -0.392  1.00  0.00           C  
HETATM   57  O13 UNL     1      -3.288   4.924   0.322  1.00  0.00           O  
HETATM   58  H1  UNL     1      -0.671   2.704   5.282  1.00  0.00           H  
HETATM   59  H2  UNL     1      -1.357   2.205   3.733  1.00  0.00           H  
HETATM   60  H3  UNL     1      -0.377   3.747   3.861  1.00  0.00           H  
HETATM   61  H4  UNL     1       1.487   2.021   4.706  1.00  0.00           H  
HETATM   62  H5  UNL     1       0.391   0.784   3.942  1.00  0.00           H  
HETATM   63  H6  UNL     1       0.575   2.032   1.864  1.00  0.00           H  
HETATM   64  H7  UNL     1       1.795   3.128   2.612  1.00  0.00           H  
HETATM   65  H8  UNL     1       3.289   1.332   3.267  1.00  0.00           H  
HETATM   66  H9  UNL     1       3.635  -0.384   1.675  1.00  0.00           H  
HETATM   67  H10 UNL     1       0.940   0.708   0.588  1.00  0.00           H  
HETATM   68  H11 UNL     1       1.276  -1.029   0.736  1.00  0.00           H  
HETATM   69  H12 UNL     1       2.746   1.044  -1.128  1.00  0.00           H  
HETATM   70  H13 UNL     1       2.858  -0.715  -2.638  1.00  0.00           H  
HETATM   71  H14 UNL     1       1.548  -2.486  -0.424  1.00  0.00           H  
HETATM   72  H15 UNL     1       2.746  -3.052  -1.586  1.00  0.00           H  
HETATM   73  H16 UNL     1       0.095  -1.872  -2.292  1.00  0.00           H  
HETATM   74  H17 UNL     1       0.447  -3.649  -2.095  1.00  0.00           H  
HETATM   75  H18 UNL     1       2.310  -3.239  -3.822  1.00  0.00           H  
HETATM   76  H19 UNL     1       1.654  -1.599  -4.057  1.00  0.00           H  
HETATM   77  H20 UNL     1       0.982  -3.077  -5.856  1.00  0.00           H  
HETATM   78  H21 UNL     1       0.334  -4.312  -4.797  1.00  0.00           H  
HETATM   79  H22 UNL     1      -1.344  -3.086  -6.021  1.00  0.00           H  
HETATM   80  H23 UNL     1      -0.953  -1.514  -5.213  1.00  0.00           H  
HETATM   81  H24 UNL     1      -2.169  -4.103  -4.064  1.00  0.00           H  
HETATM   82  H25 UNL     1      -1.593  -2.823  -3.013  1.00  0.00           H  
HETATM   83  H26 UNL     1      -3.650  -2.724  -5.230  1.00  0.00           H  
HETATM   84  H27 UNL     1      -3.974  -2.675  -3.474  1.00  0.00           H  
HETATM   85  H28 UNL     1      -2.876   1.607  -4.096  1.00  0.00           H  
HETATM   86  H29 UNL     1      -2.008   2.850  -2.298  1.00  0.00           H  
HETATM   87  H30 UNL     1      -1.077   1.426  -2.743  1.00  0.00           H  
HETATM   88  H31 UNL     1      -2.915   0.530   1.667  1.00  0.00           H  
HETATM   89  H32 UNL     1      -1.152   0.378   1.708  1.00  0.00           H  
HETATM   90  H33 UNL     1      -1.426  -2.099   1.143  1.00  0.00           H  
HETATM   91  H34 UNL     1      -3.204  -1.838   1.207  1.00  0.00           H  
HETATM   92  H35 UNL     1      -1.254  -1.045   3.434  1.00  0.00           H  
HETATM   93  H36 UNL     1      -3.022  -0.910   3.429  1.00  0.00           H  
HETATM   94  H37 UNL     1      -3.385  -3.233   3.536  1.00  0.00           H  
HETATM   95  H38 UNL     1      -2.242  -2.735   4.782  1.00  0.00           H  
HETATM   96  H39 UNL     1      -1.600  -4.841   3.886  1.00  0.00           H  
HETATM   97  H40 UNL     1      -1.478  -4.222   2.239  1.00  0.00           H  
HETATM   98  H41 UNL     1       0.402  -2.602   3.124  1.00  0.00           H  
HETATM   99  H42 UNL     1       0.141  -3.345   4.710  1.00  0.00           H  
HETATM  100  H43 UNL     1       0.952  -5.517   3.941  1.00  0.00           H  
HETATM  101  H44 UNL     1       2.110  -4.241   3.565  1.00  0.00           H  
HETATM  102  H45 UNL     1       1.312  -4.246   1.169  1.00  0.00           H  
HETATM  103  H46 UNL     1       0.194  -5.629   1.623  1.00  0.00           H  
HETATM  104  H47 UNL     1       2.316  -6.505   0.731  1.00  0.00           H  
HETATM  105  H48 UNL     1       1.926  -6.997   2.384  1.00  0.00           H  
HETATM  106  H49 UNL     1       3.733  -5.367   3.211  1.00  0.00           H  
HETATM  107  H50 UNL     1       4.297  -6.461   1.924  1.00  0.00           H  
HETATM  108  H51 UNL     1       3.264  -3.701   1.205  1.00  0.00           H  
HETATM  109  H52 UNL     1       4.140  -4.896   0.208  1.00  0.00           H  
HETATM  110  H53 UNL     1       6.112  -4.814   1.630  1.00  0.00           H  
HETATM  111  H54 UNL     1       5.304  -3.561   2.680  1.00  0.00           H  
HETATM  112  H55 UNL     1       5.028  -2.083   0.704  1.00  0.00           H  
HETATM  113  H56 UNL     1       5.799  -3.281  -0.358  1.00  0.00           H  
HETATM  114  H57 UNL     1       7.957  -3.094   0.913  1.00  0.00           H  
HETATM  115  H58 UNL     1       7.418  -1.527   0.248  1.00  0.00           H  
HETATM  116  H59 UNL     1       7.000  -2.571   3.107  1.00  0.00           H  
HETATM  117  H60 UNL     1       6.389  -0.961   2.452  1.00  0.00           H  
HETATM  118  H61 UNL     1       8.451  -0.646   3.737  1.00  0.00           H  
HETATM  119  H62 UNL     1       9.314  -1.885   2.777  1.00  0.00           H  
HETATM  120  H63 UNL     1       7.987   0.225   1.107  1.00  0.00           H  
HETATM  121  H64 UNL     1       9.704  -0.307   1.068  1.00  0.00           H  
HETATM  122  H65 UNL     1       9.171   0.921   2.248  1.00  0.00           H  
HETATM  123  H66 UNL     1      -4.842   1.777  -1.749  1.00  0.00           H  
HETATM  124  H67 UNL     1      -5.124   1.908  -3.516  1.00  0.00           H  
HETATM  125  H68 UNL     1      -6.176   5.682  -3.979  1.00  0.00           H  
HETATM  126  H69 UNL     1      -2.857   5.301  -2.384  1.00  0.00           H  
HETATM  127  H70 UNL     1      -3.237   7.547  -3.329  1.00  0.00           H  
HETATM  128  H71 UNL     1      -3.668   9.281  -1.607  1.00  0.00           H  
HETATM  129  H72 UNL     1      -1.586   8.609  -1.071  1.00  0.00           H  
HETATM  130  H73 UNL     1      -0.337   8.121  -3.415  1.00  0.00           H  
HETATM  131  H74 UNL     1       0.224   7.123  -1.284  1.00  0.00           H  
HETATM  132  H75 UNL     1       0.517   5.903  -2.985  1.00  0.00           H  
HETATM  133  H76 UNL     1      -1.132   4.705  -1.044  1.00  0.00           H  
HETATM  134  H77 UNL     1       0.431   5.446   0.324  1.00  0.00           H  
HETATM  135  H78 UNL     1      -2.851   6.882   0.209  1.00  0.00           H  
HETATM  136  H79 UNL     1      -3.484   5.153   1.256  1.00  0.00           H  
CONECT    1    2   58   59   60
CONECT    2    3   61   62
CONECT    3    4   63   64
CONECT    4    5    5   65
CONECT    5    6   66
CONECT    6    7   67   68
CONECT    7    8    8   69
CONECT    8    9   70
CONECT    9   10   71   72
CONECT   10   11   73   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   17   18
CONECT   18   19
CONECT   19   20   41   85
CONECT   20   21   86   87
CONECT   21   22
CONECT   22   23   23   24
CONECT   24   25   88   89
CONECT   25   26   90   91
CONECT   26   27   92   93
CONECT   27   28   94   95
CONECT   28   29   96   97
CONECT   29   30   98   99
CONECT   30   31  100  101
CONECT   31   32  102  103
CONECT   32   33  104  105
CONECT   33   34  106  107
CONECT   34   35  108  109
CONECT   35   36  110  111
CONECT   36   37  112  113
CONECT   37   38  114  115
CONECT   38   39  116  117
CONECT   39   40  118  119
CONECT   40  120  121  122
CONECT   41   42  123  124
CONECT   42   43
CONECT   43   44   44   45   46
CONECT   45  125
CONECT   46   47
CONECT   47   48   56  126
CONECT   48   49   50  127
CONECT   49  128
CONECT   50   51   52  129
CONECT   51  130
CONECT   52   53   54  131
CONECT   53  132
CONECT   54   55   56  133
CONECT   55  134
CONECT   56   57  135
CONECT   57  136
END
Download

SMILES for HMDB0009807 (PI(18:0/16:2(9Z,12Z)))

[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/CCC
Download

INCHI for HMDB0009807 (PI(18:0/16:2(9Z,12Z)))

InChI=1S/C43H79O13P/c1-3-5-7-9-11-13-15-17-18-20-21-23-25-27-29-31-36(44)53-33-35(34-54-57(51,52)56-43-41(49)39(47)38(46)40(48)42(43)50)55-37(45)32-30-28-26-24-22-19-16-14-12-10-8-6-4-2/h8,10,14,16,35,38-43,46-50H,3-7,9,11-13,15,17-34H2,1-2H3,(H,51,52)/b10-8-,16-14-/t35-,38?,39-,40?,41?,42?,43-/m1/s1
Download
View in JSmolView Stereo Labels
Synonyms
ValueSource
PI(34:2)HMDB
Phosphatidylinositol(34:2)HMDB
1-Stearoyl-2-(9Z,12Z-hexadecadienoate)-sn-glycero-3-phosphoinositolHMDB
PIno(34:2)HMDB
Phosphatidylinositol(18:0/16:2)HMDB
PI(18:0/16:2)HMDB
PIno(18:0/16:2)HMDB
1-Octadecanoyl-2-(9Z,12Z-hexadecadienoate)-sn-glycero-3-phosphoinositolHMDB
1-Octadecanoyl-2-(9Z,12Z-hexadecadienoate)-sn-glycero-3-phospho-(1'-myo-inositol)HMDB
[(2R)-2-[(9Z,12Z)-Hexadeca-9,12-dienoyloxy]-3-(octadecanoyloxy)propoxy]({[(1S,3R)-2,3,4,5,6-pentahydroxycyclohexyl]oxy})phosphinateHMDB
PI(18:0/16:2(9Z,12Z))Lipid Annotator
Chemical FormulaC43H79O13P
Average Molecular Weight835.0533
Monoisotopic Molecular Weight834.525829126
IUPAC Name[(2R)-2-[(9Z,12Z)-hexadeca-9,12-dienoyloxy]-3-(octadecanoyloxy)propoxy]({[(1s,3R)-2,3,4,5,6-pentahydroxycyclohexyl]oxy})phosphinic acid
Traditional Name(2R)-2-[(9Z,12Z)-hexadeca-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/CCC
InChI Identifier
InChI=1S/C43H79O13P/c1-3-5-7-9-11-13-15-17-18-20-21-23-25-27-29-31-36(44)53-33-35(34-54-57(51,52)56-43-41(49)39(47)38(46)40(48)42(43)50)55-37(45)32-30-28-26-24-22-19-16-14-12-10-8-6-4-2/h8,10,14,16,35,38-43,46-50H,3-7,9,11-13,15,17-34H2,1-2H3,(H,51,52)/b10-8-,16-14-/t35-,38?,39-,40?,41?,42?,43-/m1/s1
InChI KeyYWDSWFNICPHDCI-NYQWBNQISA-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 DescriptorsNot Available
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 Solubility0.00099 g/LALOGPS
logP7.14ALOGPS
logP9.16ChemAxon
logS-5.9ALOGPS
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
Refractivity222 m³·mol⁻¹ChemAxon
Polarizability97.94 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
DarkChem[M+H]+306.10631661259
DarkChem[M-H]-294.90731661259
DeepCCS[M+H]+282.79230932474
DeepCCS[M-H]-280.96730932474
DeepCCS[M-2H]-314.20830932474
DeepCCS[M+Na]+288.80230932474
AllCCS[M+H]+293.332859911
AllCCS[M+H-H2O]+293.632859911
AllCCS[M+NH4]+293.132859911
AllCCS[M+Na]+293.032859911
AllCCS[M-H]-287.932859911
AllCCS[M+Na-2H]-294.032859911
AllCCS[M+HCOO]-300.632859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
PI(18:0/16:2(9Z,12Z))[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/CCC4709.0Standard polar33892256
PI(18:0/16:2(9Z,12Z))[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/CCC4889.0Standard non polar33892256
PI(18:0/16:2(9Z,12Z))[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/CCC5906.1Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - PI(18:0/16:2(9Z,12Z)) GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-13Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - PI(18:0/16:2(9Z,12Z)) 10V, Positive-QTOFsplash10-00kr-0191051050-05c98910bd5b71c713932017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - PI(18:0/16:2(9Z,12Z)) 20V, Positive-QTOFsplash10-014r-0092020010-fa4b57469ac5c6be0e532017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - PI(18:0/16:2(9Z,12Z)) 40V, Positive-QTOFsplash10-01r7-4984130000-ca71c8894967df72d96c2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - PI(18:0/16:2(9Z,12Z)) 10V, Negative-QTOFsplash10-001i-0090020020-3f2f5825b274b19dc0f82017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - PI(18:0/16:2(9Z,12Z)) 20V, Negative-QTOFsplash10-00o0-2090010000-c019fd1b46d62f0f864f2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - PI(18:0/16:2(9Z,12Z)) 40V, Negative-QTOFsplash10-004i-9040000000-f2efa4c234544dd9043c2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - PI(18:0/16:2(9Z,12Z)) 10V, Negative-QTOFsplash10-001i-0000000090-06d9513324fc7d303a962021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - PI(18:0/16:2(9Z,12Z)) 20V, Negative-QTOFsplash10-001i-0000000090-06d9513324fc7d303a962021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - PI(18:0/16:2(9Z,12Z)) 40V, Negative-QTOFsplash10-0uy2-0075590010-6db7aaa2c0f0ab986a862021-09-23Wishart LabView Spectrum
Biological Properties
Cellular Locations
  • Extracellular
  • Membrane
Biospecimen Locations
  • Blood
Tissue Locations
  • All Tissues
  • Brain
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodDetected and Quantified2.64 +/- 1.30 uMAdult (>18 years old)BothNormal details
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider 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 ID88558
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