MiMeDB: Showing metabocard for PI(18:0/16:1(9Z)) (MMDBc0033310)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2021-11-19 04:43:25 UTC

Update Date

2022-08-31 22:34:58 UTC

MiMeDB ID

MMDBc0033310

Metabolite Identification

Common Name

PI(18:0/16:1(9Z))

Description

PI(18:0/16:1(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(18:0/16:1(9Z)), in particular, consists of one chain of stearic acid at the C-1 position and one chain of palmitoleic acid at the C-2 position. In most organisms, the stereochemical form of the last is myo-D-inositol (with one axial hydroxyl in position 2 with the remainder equatorial. 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.‚Üµ ‚ÜµWhile 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

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI

PI(18:0/16:1(9Z))
  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
  -12.4689   -0.3562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.1831   -0.7693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.8972   -0.3562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.6114   -0.7693    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  1  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

HMDB0009806
     RDKit          3D
PI(18:0/16:1(9Z))
138138  0  0  0  0  0  0  0  0999 V2000
   -3.5771   -3.6111    3.6519 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2491   -4.0610    2.2265 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0107   -5.5803    2.2221 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7145   -5.9677    0.8159 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4702   -7.3882    0.5305 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2905   -8.0519    1.1369 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1682   -8.0416    2.5867 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1227   -7.5542    3.2158 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0820   -6.9468    2.6213 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3311   -5.5235    3.0960 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5745   -4.9273    2.4598 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4203   -4.7820    0.9675 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6177   -4.2598    0.2615 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1560   -2.9507    0.6572 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2636   -1.7639    0.5603 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0039   -0.5424    0.9444 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2503   -0.6629    1.2034 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5060    0.7320    1.0573 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3352    1.8344    1.4191 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8917    2.4428    2.7646 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5642    2.8740    2.5782 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7913    3.4964    3.5277 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2592    3.7219    4.6587 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4112    3.8933    3.1954 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6054    2.8721    3.6631 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3150    1.5201    3.0337 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3264    0.5156    3.4953 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7383    0.8791    3.1120 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9105    1.0005    1.6176 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5732   -0.3024    0.9174 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7154   -0.1530   -0.5758 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0976    0.2141   -1.0314 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1339    0.3483   -2.5472 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2194    1.4122   -3.0699 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3155    1.4429   -4.5817 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4188    2.5141   -5.1621 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9842    2.3371   -4.7900 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3673    1.0359   -5.2022 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3703    0.7567   -6.6635 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3190   -0.5905   -6.8622 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2474    2.9739    0.4340 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6074    2.6202   -0.8599 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4650    3.9933   -1.8616 P   0  0  0  0  0  5  0  0  0  0  0  0
    5.8983    4.4393   -2.0806 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9178    3.4434   -3.3697 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5075    5.0768   -1.1359 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4269    5.6275   -1.7643 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2225    5.3060   -0.9051 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3490    6.0856    0.2486 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0260    5.5737   -1.6580 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0931    5.6747   -0.7632 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0698    6.7388   -2.5771 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0867    6.3558   -3.9385 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1632    7.7077   -2.2895 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6838    8.6072   -1.3054 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4814    7.1242   -1.9050 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3872    7.4072   -2.9359 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2898   -4.3583    4.0796 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6857   -3.4993    4.2737 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1222   -2.6626    3.5487 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3581   -3.5725    1.8278 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1247   -3.7990    1.6010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2234   -5.7746    2.9432 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9732   -6.0693    2.5024 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8354   -5.3880    0.4177 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5697   -5.6003    0.1826 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3641   -8.0397    0.7491 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3134   -7.4536   -0.6036 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4070   -9.1677    0.8301 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3309   -7.7328    0.6630 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9978   -8.4673    3.2012 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1928   -7.6305    4.3313 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9756   -7.5786    2.9631 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0759   -6.9793    1.5308 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3555   -5.5302    4.1882 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4589   -4.9199    2.7634 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4788   -5.5152    2.7039 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7078   -3.9273    2.9212 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1329   -5.7284    0.4774 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5889   -4.0403    0.7564 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4925   -4.2738   -0.8508 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4404   -5.0202    0.4347 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0494   -2.7437   -0.0076 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5465   -3.0177    1.7045 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3938   -1.9528    1.2341 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8639   -1.6917   -0.4628 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3755    1.5337    1.5567 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5210    3.3676    2.8689 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0370    1.7500    3.6015 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2923    4.0201    2.0823 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1110    4.8829    3.6257 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4851    2.7514    4.7541 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6045    3.2494    3.4451 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2039    1.5841    1.9314 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6690    1.1990    3.4310 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0499   -0.4820    3.1536 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2861    0.5118    4.6091 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0484    1.7989    3.6434 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3994    0.0618    3.4513 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3191    1.7941    1.1657 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9820    1.2029    1.4217 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3163   -1.0950    1.2257 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5896   -0.6977    1.2154 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3725   -1.1159   -1.0160 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0187    0.6700   -0.9003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7717   -0.6267   -0.7931 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5004    1.1045   -0.5416 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1667    0.6096   -2.8392 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8714   -0.6285   -2.9878 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5963    2.4032   -2.6872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1787    1.3429   -2.7615 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0390    0.4694   -5.0031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3536    1.7023   -4.8401 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5315    2.5173   -6.2423 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7293    3.5211   -4.7964 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4218    3.1339   -5.3632 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7551    2.5211   -3.7180 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7005    1.0622   -4.8596 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8171    0.1706   -4.6672 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2256    1.5081   -7.2227 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3828    0.6565   -7.0841 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3971   -0.5062   -6.5320 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3002   -0.9163   -7.9093 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1461   -1.3264   -6.1672 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2080    3.3619    0.5196 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8895    3.7891    0.8364 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3988    3.9156   -4.1165 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2470    5.2180   -2.7720 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3071    4.2318   -0.5752 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2759    6.0844    0.5811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2600    4.6737   -2.2935 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7816    5.3870    0.1403 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9033    7.3056   -2.4581 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8444    6.1130   -4.1599 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2562    8.3704   -3.2048 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3068    8.6366   -1.2910 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7895    7.6098   -0.9424 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9210    7.2311   -3.8040 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  1  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
  4 66  1  0
  5 67  1  0
  5 68  1  0
  6 69  1  0
  6 70  1  0
  7 71  1  0
  8 72  1  0
  9 73  1  0
  9 74  1  0
 10 75  1  0
 10 76  1  0
 11 77  1  0
 11 78  1  0
 12 79  1  0
 12 80  1  0
 13 81  1  0
 13 82  1  0
 14 83  1  0
 14 84  1  0
 15 85  1  0
 15 86  1  0
 19 87  1  1
 20 88  1  0
 20 89  1  0
 24 90  1  0
 24 91  1  0
 25 92  1  0
 25 93  1  0
 26 94  1  0
 26 95  1  0
 27 96  1  0
 27 97  1  0
 28 98  1  0
 28 99  1  0
 29100  1  0
 29101  1  0
 30102  1  0
 30103  1  0
 31104  1  0
 31105  1  0
 32106  1  0
 32107  1  0
 33108  1  0
 33109  1  0
 34110  1  0
 34111  1  0
 35112  1  0
 35113  1  0
 36114  1  0
 36115  1  0
 37116  1  0
 37117  1  0
 38118  1  0
 38119  1  0
 39120  1  0
 39121  1  0
 40122  1  0
 40123  1  0
 40124  1  0
 41125  1  0
 41126  1  0
 45127  1  0
 47128  1  6
 48129  1  0
 49130  1  0
 50131  1  0
 51132  1  0
 52133  1  0
 53134  1  0
 54135  1  6
 55136  1  0
 56137  1  0
 57138  1  0
M  END

PI(18:0/16:1(9Z))
  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
  -12.4689   -0.3562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.1831   -0.7693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.8972   -0.3562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.6114   -0.7693    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  1  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>
MMDBc0033310

> <DATABASE_NAME>
MIME

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

> <INCHI_IDENTIFIER>
InChI=1S/C43H81O13P/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/h14,16,35,38-43,46-50H,3-13,15,17-34H2,1-2H3,(H,51,52)/b16-14-/t35-,38?,39-,40?,41?,42?,43-/m1/s1

> <INCHI_KEY>
QMAMEGDTQPWOEM-FVTXIWCXSA-N

> <FORMULA>
C43H81O13P

> <MOLECULAR_WEIGHT>
837.0692

> <EXACT_MASS>
836.54147919

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
138

> <JCHEM_AVERAGE_POLARIZABILITY>
97.5455916649736

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
7.28

> <JCHEM_LOGP>
9.521271563333336

> <ALOGPS_LOGS>
-5.96

> <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>
220.88640000000007

> <JCHEM_ROTATABLE_BOND_COUNT>
39

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.08e-04 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0009806
     RDKit          3D
PI(18:0/16:1(9Z))
138138  0  0  0  0  0  0  0  0999 V2000
   -3.5771   -3.6111    3.6519 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2491   -4.0610    2.2265 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0107   -5.5803    2.2221 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7145   -5.9677    0.8159 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4702   -7.3882    0.5305 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2905   -8.0519    1.1369 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1682   -8.0416    2.5867 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1227   -7.5542    3.2158 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0820   -6.9468    2.6213 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3311   -5.5235    3.0960 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5745   -4.9273    2.4598 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4203   -4.7820    0.9675 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6177   -4.2598    0.2615 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1560   -2.9507    0.6572 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2636   -1.7639    0.5603 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

HEADER    PROTEIN                                 13-DEC-17   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: PI(18:0/16:1(9Z))                                 
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
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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
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HETATM   15  C   UNK     0       5.244   0.342   0.000  0.00  0.00           C+0
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HETATM   30  C   UNK     0     -16.892   1.436   0.000  0.00  0.00           C+0
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HETATM   32  C   UNK     0     -19.558   1.436   0.000  0.00  0.00           C+0
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HETATM   35  C   UNK     0     -23.557   0.665   0.000  0.00  0.00           C+0
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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     -23.275  -0.665   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0     -24.609  -1.436   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0     -25.942  -0.665   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0     -27.275  -1.436   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

COMPND    HMDB0009806
HETATM    1  C1  UNL     1      -3.577  -3.611   3.652  1.00  0.00           C  
HETATM    2  C2  UNL     1      -3.249  -4.061   2.226  1.00  0.00           C  
HETATM    3  C3  UNL     1      -3.011  -5.580   2.222  1.00  0.00           C  
HETATM    4  C4  UNL     1      -2.714  -5.968   0.816  1.00  0.00           C  
HETATM    5  C5  UNL     1      -2.470  -7.388   0.531  1.00  0.00           C  
HETATM    6  C6  UNL     1      -1.290  -8.052   1.137  1.00  0.00           C  
HETATM    7  C7  UNL     1      -1.168  -8.042   2.587  1.00  0.00           C  
HETATM    8  C8  UNL     1      -0.123  -7.554   3.216  1.00  0.00           C  
HETATM    9  C9  UNL     1       1.082  -6.947   2.621  1.00  0.00           C  
HETATM   10  C10 UNL     1       1.331  -5.523   3.096  1.00  0.00           C  
HETATM   11  C11 UNL     1       2.575  -4.927   2.460  1.00  0.00           C  
HETATM   12  C12 UNL     1       2.420  -4.782   0.968  1.00  0.00           C  
HETATM   13  C13 UNL     1       3.618  -4.260   0.261  1.00  0.00           C  
HETATM   14  C14 UNL     1       4.156  -2.951   0.657  1.00  0.00           C  
HETATM   15  C15 UNL     1       3.264  -1.764   0.560  1.00  0.00           C  
HETATM   16  C16 UNL     1       4.004  -0.542   0.944  1.00  0.00           C  
HETATM   17  O1  UNL     1       5.250  -0.663   1.203  1.00  0.00           O  
HETATM   18  O2  UNL     1       3.506   0.732   1.057  1.00  0.00           O  
HETATM   19  C17 UNL     1       4.335   1.834   1.419  1.00  0.00           C  
HETATM   20  C18 UNL     1       3.892   2.443   2.765  1.00  0.00           C  
HETATM   21  O3  UNL     1       2.564   2.874   2.578  1.00  0.00           O  
HETATM   22  C19 UNL     1       1.791   3.496   3.528  1.00  0.00           C  
HETATM   23  O4  UNL     1       2.259   3.722   4.659  1.00  0.00           O  
HETATM   24  C20 UNL     1       0.411   3.893   3.195  1.00  0.00           C  
HETATM   25  C21 UNL     1      -0.605   2.872   3.663  1.00  0.00           C  
HETATM   26  C22 UNL     1      -0.315   1.520   3.034  1.00  0.00           C  
HETATM   27  C23 UNL     1      -1.326   0.516   3.495  1.00  0.00           C  
HETATM   28  C24 UNL     1      -2.738   0.879   3.112  1.00  0.00           C  
HETATM   29  C25 UNL     1      -2.911   1.000   1.618  1.00  0.00           C  
HETATM   30  C26 UNL     1      -2.573  -0.302   0.917  1.00  0.00           C  
HETATM   31  C27 UNL     1      -2.715  -0.153  -0.576  1.00  0.00           C  
HETATM   32  C28 UNL     1      -4.098   0.214  -1.031  1.00  0.00           C  
HETATM   33  C29 UNL     1      -4.134   0.348  -2.547  1.00  0.00           C  
HETATM   34  C30 UNL     1      -3.219   1.412  -3.070  1.00  0.00           C  
HETATM   35  C31 UNL     1      -3.316   1.443  -4.582  1.00  0.00           C  
HETATM   36  C32 UNL     1      -2.419   2.514  -5.162  1.00  0.00           C  
HETATM   37  C33 UNL     1      -0.984   2.337  -4.790  1.00  0.00           C  
HETATM   38  C34 UNL     1      -0.367   1.036  -5.202  1.00  0.00           C  
HETATM   39  C35 UNL     1      -0.370   0.757  -6.664  1.00  0.00           C  
HETATM   40  C36 UNL     1       0.319  -0.591  -6.862  1.00  0.00           C  
HETATM   41  C37 UNL     1       4.247   2.974   0.434  1.00  0.00           C  
HETATM   42  O5  UNL     1       4.607   2.620  -0.860  1.00  0.00           O  
HETATM   43  P1  UNL     1       4.465   3.993  -1.862  1.00  0.00           P  
HETATM   44  O6  UNL     1       5.898   4.439  -2.081  1.00  0.00           O  
HETATM   45  O7  UNL     1       3.918   3.443  -3.370  1.00  0.00           O  
HETATM   46  O8  UNL     1       3.507   5.077  -1.136  1.00  0.00           O  
HETATM   47  C38 UNL     1       2.427   5.628  -1.764  1.00  0.00           C  
HETATM   48  C39 UNL     1       1.223   5.306  -0.905  1.00  0.00           C  
HETATM   49  O9  UNL     1       1.349   6.086   0.249  1.00  0.00           O  
HETATM   50  C40 UNL     1      -0.026   5.574  -1.658  1.00  0.00           C  
HETATM   51  O10 UNL     1      -1.093   5.675  -0.763  1.00  0.00           O  
HETATM   52  C41 UNL     1       0.070   6.739  -2.577  1.00  0.00           C  
HETATM   53  O11 UNL     1       0.087   6.356  -3.938  1.00  0.00           O  
HETATM   54  C42 UNL     1       1.163   7.708  -2.289  1.00  0.00           C  
HETATM   55  O12 UNL     1       0.684   8.607  -1.305  1.00  0.00           O  
HETATM   56  C43 UNL     1       2.481   7.124  -1.905  1.00  0.00           C  
HETATM   57  O13 UNL     1       3.387   7.407  -2.936  1.00  0.00           O  
HETATM   58  H1  UNL     1      -4.290  -4.358   4.080  1.00  0.00           H  
HETATM   59  H2  UNL     1      -2.686  -3.499   4.274  1.00  0.00           H  
HETATM   60  H3  UNL     1      -4.122  -2.663   3.549  1.00  0.00           H  
HETATM   61  H4  UNL     1      -2.358  -3.573   1.828  1.00  0.00           H  
HETATM   62  H5  UNL     1      -4.125  -3.799   1.601  1.00  0.00           H  
HETATM   63  H6  UNL     1      -2.223  -5.775   2.943  1.00  0.00           H  
HETATM   64  H7  UNL     1      -3.973  -6.069   2.502  1.00  0.00           H  
HETATM   65  H8  UNL     1      -1.835  -5.388   0.418  1.00  0.00           H  
HETATM   66  H9  UNL     1      -3.570  -5.600   0.183  1.00  0.00           H  
HETATM   67  H10 UNL     1      -3.364  -8.040   0.749  1.00  0.00           H  
HETATM   68  H11 UNL     1      -2.313  -7.454  -0.604  1.00  0.00           H  
HETATM   69  H12 UNL     1      -1.407  -9.168   0.830  1.00  0.00           H  
HETATM   70  H13 UNL     1      -0.331  -7.733   0.663  1.00  0.00           H  
HETATM   71  H14 UNL     1      -1.998  -8.467   3.201  1.00  0.00           H  
HETATM   72  H15 UNL     1      -0.193  -7.630   4.331  1.00  0.00           H  
HETATM   73  H16 UNL     1       1.976  -7.579   2.963  1.00  0.00           H  
HETATM   74  H17 UNL     1       1.076  -6.979   1.531  1.00  0.00           H  
HETATM   75  H18 UNL     1       1.355  -5.530   4.188  1.00  0.00           H  
HETATM   76  H19 UNL     1       0.459  -4.920   2.763  1.00  0.00           H  
HETATM   77  H20 UNL     1       3.479  -5.515   2.704  1.00  0.00           H  
HETATM   78  H21 UNL     1       2.708  -3.927   2.921  1.00  0.00           H  
HETATM   79  H22 UNL     1       2.133  -5.728   0.477  1.00  0.00           H  
HETATM   80  H23 UNL     1       1.589  -4.040   0.756  1.00  0.00           H  
HETATM   81  H24 UNL     1       3.493  -4.274  -0.851  1.00  0.00           H  
HETATM   82  H25 UNL     1       4.440  -5.020   0.435  1.00  0.00           H  
HETATM   83  H26 UNL     1       5.049  -2.744  -0.008  1.00  0.00           H  
HETATM   84  H27 UNL     1       4.547  -3.018   1.705  1.00  0.00           H  
HETATM   85  H28 UNL     1       2.394  -1.953   1.234  1.00  0.00           H  
HETATM   86  H29 UNL     1       2.864  -1.692  -0.463  1.00  0.00           H  
HETATM   87  H30 UNL     1       5.376   1.534   1.557  1.00  0.00           H  
HETATM   88  H31 UNL     1       4.521   3.368   2.869  1.00  0.00           H  
HETATM   89  H32 UNL     1       4.037   1.750   3.602  1.00  0.00           H  
HETATM   90  H33 UNL     1       0.292   4.020   2.082  1.00  0.00           H  
HETATM   91  H34 UNL     1       0.111   4.883   3.626  1.00  0.00           H  
HETATM   92  H35 UNL     1      -0.485   2.751   4.754  1.00  0.00           H  
HETATM   93  H36 UNL     1      -1.605   3.249   3.445  1.00  0.00           H  
HETATM   94  H37 UNL     1      -0.204   1.584   1.931  1.00  0.00           H  
HETATM   95  H38 UNL     1       0.669   1.199   3.431  1.00  0.00           H  
HETATM   96  H39 UNL     1      -1.050  -0.482   3.154  1.00  0.00           H  
HETATM   97  H40 UNL     1      -1.286   0.512   4.609  1.00  0.00           H  
HETATM   98  H41 UNL     1      -3.048   1.799   3.643  1.00  0.00           H  
HETATM   99  H42 UNL     1      -3.399   0.062   3.451  1.00  0.00           H  
HETATM  100  H43 UNL     1      -2.319   1.794   1.166  1.00  0.00           H  
HETATM  101  H44 UNL     1      -3.982   1.203   1.422  1.00  0.00           H  
HETATM  102  H45 UNL     1      -3.316  -1.095   1.226  1.00  0.00           H  
HETATM  103  H46 UNL     1      -1.590  -0.698   1.215  1.00  0.00           H  
HETATM  104  H47 UNL     1      -2.373  -1.116  -1.016  1.00  0.00           H  
HETATM  105  H48 UNL     1      -2.019   0.670  -0.900  1.00  0.00           H  
HETATM  106  H49 UNL     1      -4.772  -0.627  -0.793  1.00  0.00           H  
HETATM  107  H50 UNL     1      -4.500   1.105  -0.542  1.00  0.00           H  
HETATM  108  H51 UNL     1      -5.167   0.610  -2.839  1.00  0.00           H  
HETATM  109  H52 UNL     1      -3.871  -0.628  -2.988  1.00  0.00           H  
HETATM  110  H53 UNL     1      -3.596   2.403  -2.687  1.00  0.00           H  
HETATM  111  H54 UNL     1      -2.179   1.343  -2.761  1.00  0.00           H  
HETATM  112  H55 UNL     1      -3.039   0.469  -5.003  1.00  0.00           H  
HETATM  113  H56 UNL     1      -4.354   1.702  -4.840  1.00  0.00           H  
HETATM  114  H57 UNL     1      -2.531   2.517  -6.242  1.00  0.00           H  
HETATM  115  H58 UNL     1      -2.729   3.521  -4.796  1.00  0.00           H  
HETATM  116  H59 UNL     1      -0.422   3.134  -5.363  1.00  0.00           H  
HETATM  117  H60 UNL     1      -0.755   2.521  -3.718  1.00  0.00           H  
HETATM  118  H61 UNL     1       0.701   1.062  -4.860  1.00  0.00           H  
HETATM  119  H62 UNL     1      -0.817   0.171  -4.667  1.00  0.00           H  
HETATM  120  H63 UNL     1       0.226   1.508  -7.223  1.00  0.00           H  
HETATM  121  H64 UNL     1      -1.383   0.657  -7.084  1.00  0.00           H  
HETATM  122  H65 UNL     1       1.397  -0.506  -6.532  1.00  0.00           H  
HETATM  123  H66 UNL     1       0.300  -0.916  -7.909  1.00  0.00           H  
HETATM  124  H67 UNL     1      -0.146  -1.326  -6.167  1.00  0.00           H  
HETATM  125  H68 UNL     1       3.208   3.362   0.520  1.00  0.00           H  
HETATM  126  H69 UNL     1       4.889   3.789   0.836  1.00  0.00           H  
HETATM  127  H70 UNL     1       4.399   3.916  -4.117  1.00  0.00           H  
HETATM  128  H71 UNL     1       2.247   5.218  -2.772  1.00  0.00           H  
HETATM  129  H72 UNL     1       1.307   4.232  -0.575  1.00  0.00           H  
HETATM  130  H73 UNL     1       2.276   6.084   0.581  1.00  0.00           H  
HETATM  131  H74 UNL     1      -0.260   4.674  -2.293  1.00  0.00           H  
HETATM  132  H75 UNL     1      -0.782   5.387   0.140  1.00  0.00           H  
HETATM  133  H76 UNL     1      -0.903   7.306  -2.458  1.00  0.00           H  
HETATM  134  H77 UNL     1      -0.844   6.113  -4.160  1.00  0.00           H  
HETATM  135  H78 UNL     1       1.256   8.370  -3.205  1.00  0.00           H  
HETATM  136  H79 UNL     1      -0.307   8.637  -1.291  1.00  0.00           H  
HETATM  137  H80 UNL     1       2.790   7.610  -0.942  1.00  0.00           H  
HETATM  138  H81 UNL     1       2.921   7.231  -3.804  1.00  0.00           H  
CONECT    1    2   58   59   60
CONECT    2    3   61   62
CONECT    3    4   63   64
CONECT    4    5   65   66
CONECT    5    6   67   68
CONECT    6    7   69   70
CONECT    7    8    8   71
CONECT    8    9   72
CONECT    9   10   73   74
CONECT   10   11   75   76
CONECT   11   12   77   78
CONECT   12   13   79   80
CONECT   13   14   81   82
CONECT   14   15   83   84
CONECT   15   16   85   86
CONECT   16   17   17   18
CONECT   18   19
CONECT   19   20   41   87
CONECT   20   21   88   89
CONECT   21   22
CONECT   22   23   23   24
CONECT   24   25   90   91
CONECT   25   26   92   93
CONECT   26   27   94   95
CONECT   27   28   96   97
CONECT   28   29   98   99
CONECT   29   30  100  101
CONECT   30   31  102  103
CONECT   31   32  104  105
CONECT   32   33  106  107
CONECT   33   34  108  109
CONECT   34   35  110  111
CONECT   35   36  112  113
CONECT   36   37  114  115
CONECT   37   38  116  117
CONECT   38   39  118  119
CONECT   39   40  120  121
CONECT   40  122  123  124
CONECT   41   42  125  126
CONECT   42   43
CONECT   43   44   44   45   46
CONECT   45  127
CONECT   46   47
CONECT   47   48   56  128
CONECT   48   49   50  129
CONECT   49  130
CONECT   50   51   52  131
CONECT   51  132
CONECT   52   53   54  133
CONECT   53  134
CONECT   54   55   56  135
CONECT   55  136
CONECT   56   57  137
CONECT   57  138
END

HMDB0009806
     RDKit          3D
PI(18:0/16:1(9Z))
138138  0  0  0  0  0  0  0  0999 V2000
   -3.5771   -3.6111    3.6519 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2491   -4.0610    2.2265 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0107   -5.5803    2.2221 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7145   -5.9677    0.8159 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4702   -7.3882    0.5305 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2905   -8.0519    1.1369 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1682   -8.0416    2.5867 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

Synonyms

Value	Source
PI(34:1)	HMDB
1-Octadecanoyl-2-(9Z-hexadecenoyl)-sn-glycero-3-phospho-(1'-myo-inositol)	HMDB
Phosphatidylinositol(18:0/16:1)	HMDB
Phosphatidylinositol(34:1)	HMDB
1-Stearoyl-2-palmitoleoyl-sn-glycero-3-phosphoinositol	HMDB
PIno(18:0/16:1)	HMDB
PIno(34:1)	HMDB
1-Octadecanoyl-2-(9Z-hexadecenoyl)-sn-glycero-3-phosphoinositol	HMDB
PI(18:0/16:1)	HMDB
PI(18:0/16:1(9Z))	Lipid Annotator

Chemical Formula

C₄₃H₈₁O₁₃P

Average Molecular Weight

837.0692

Monoisotopic Molecular Weight

836.54147919

IUPAC Name

[(2R)-2-[(9Z)-hexadec-9-enoyloxy]-3-(octadecanoyloxy)propoxy]({[(1s,3R)-2,3,4,5,6-pentahydroxycyclohexyl]oxy})phosphinic acid

Traditional Name

(2R)-2-[(9Z)-hexadec-9-enoyloxy]-3-(octadecanoyloxy)propoxy([(1s,3R)-2,3,4,5,6-pentahydroxycyclohexyl]oxy)phosphinic acid

CAS Registry Number

Not 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/CCCCCC

InChI Identifier

InChI=1S/C43H81O13P/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/h14,16,35,38-43,46-50H,3-13,15,17-34H2,1-2H3,(H,51,52)/b16-14-/t35-,38?,39-,40?,41?,42?,43-/m1/s1

InChI Key

QMAMEGDTQPWOEM-FVTXIWCXSA-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.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Glycerophospholipids

Sub Class

Glycerophosphoinositols

Direct Parent

Phosphatidylinositols

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 Framework

Aliphatic homomonocyclic compounds

External Descriptors

Diacylglycerophosphoinositols (LMGP06010857 )

Functional Ontology

Not Available

Physical Properties

State

Solid

Predicted Properties

Property	Value	Source
Water Solubility	0.00091 g/L	ALOGPS
logP	7.28	ALOGPS
logP	9.52	ChemAxon
logS	-6	ALOGPS
pKa (Strongest Acidic)	1.83	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	209.51 Å²	ChemAxon
Rotatable Bond Count	39	ChemAxon
Refractivity	220.89 m³·mol⁻¹	ChemAxon
Polarizability	97.55 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	Deposition Date	View
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-13	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-00kr-0191051050-634b01f453617734f077	2017-09-01	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-014r-0092020010-4c5285fe63541f875df3	2017-09-01	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-01r7-4794130000-f6eb3a23d7278ff490e6	2017-09-01	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-00m0-0090020020-aa4a637cb30b5df7bec0	2017-09-01	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-05q9-2090010000-b961af90dfcf21563a35	2017-09-01	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-004i-9040000000-d6be21f87c277f70aadb	2017-09-01	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-000i-0000000090-f1ed9307dae1c706fcc7	2021-09-24	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-000i-0000000090-f1ed9307dae1c706fcc7	2021-09-24	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0uy2-0075590010-ceb1f04c0adbf5d76aa8	2021-09-24	View Spectrum

Biological Properties

Cellular Locations

Extracellular
Membrane

Biospecimen Locations

All Tissues
Blood
Brain

Tissue Locations

All Tissues
Brain

Associated OMIM IDs

114500 (Colorectal cancer)
610247 (Eosinophilic esophagitis)

Human Proteins and Enzymes

Proteins

#<MetaboliteProteinLink:0x000055b76c7e04b8>

Human Pathways

Pathways

Name	SMPDB/PathBank

Metabolic Reactions

Not Available

Health Effects and Bioactivity

Health Outcome/Bioactivity	Metabolite Response/Effect	Related Health Condition	Evidence Type	Measured in Matrix	Data Source	Reference

Microbial Sources

Kingdom	Phylum	Total species	Hosts and Body Sites	Microbial Links
Fungi	Ascomycota	1	Human Feces	Unknown

Exposure Sources

Source Type	Source Sub-type	Species	Data Source	Reference	Details

Host Biospecimen and Location

Host and Biospecimen	Status	Mean	Std	Age	Sex	Health Condition	Data Source	Reference
Human	Detected and Quantified	1.78	0.14	Adult (>18 years old)	Both	Normal	HMDB	20671299	details
Human All Tissues	Detected but not Quantified			Not Specified	Not Specified	Normal	HMDB	34986597	details
Human Brain	Detected but not Quantified			Not Specified	Not Specified	Normal	HMDB	34986597	details

External Links

HMDB ID

HMDB0009806

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

88557

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

General References

Ejsing CS, Sampaio JL, Surendranath V, Duchoslav E, Ekroos K, Klemm RW, Simons K, Shevchenko A: Global analysis of the yeast lipidome by quantitative shotgun mass spectrometry. Proc Natl Acad Sci U S A. 2009 Feb 17;106(7):2136-41. doi: 10.1073/pnas.0811700106. Epub 2009 Jan 27. [PubMed:19174513 ]

Showing metabocard for PI(18:0/16:1(9Z)) (MMDBc0033310)

MOL for #<Metabolite:0x000055b76de90190>

3D MOL for #<Metabolite:0x000055b76de90190>

3D SDF for #<Metabolite:0x000055b76de90190>

3D-SDF for #<Metabolite:0x000055b76de90190>

PDB for #<Metabolite:0x000055b76de90190>

3D PDB for #<Metabolite:0x000055b76de90190>

SMILES for #<Metabolite:0x000055b76de90190>

INCHI for #<Metabolite:0x000055b76de90190>

Structure for #<Metabolite:0x000055b76de90190>

3D Structure for #<Metabolite:0x000055b76de90190>