MiMeDB: Showing metabocard for PI(16:0/18:2(9Z,12Z)) (MMDBc0000627)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2020-12-10 18:51:26 UTC

Update Date

2022-08-31 06:10:38 UTC

MiMeDB ID

MMDBc0000627

Metabolite Identification

Common Name

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

Description

PI(16:0/18:2(9Z,12Z)) is a phosphatidylinositol. Phosphatidylinositols are important lipids, both as a key membrane constituent and as a participant in essential metabolic processes, both directly and via a number of metabolites. Phosphatidylinositols are acidic (anionic) phospholipids that consist of a phosphatidic acid backbone, linked via the phosphate group to inositol (hexahydroxycyclohexane). Phosphatidylinositols can have many different combinations of fatty acids of varying lengths and saturation attached at the C-1 and C-2 positions. Fatty acids containing 18 and 20 carbons are the most common. PI(16:0/18:2(9Z,12Z)), in particular, consists of one chain of palmitic acid at the C-1 position and one chain of linoleic acid at the C-2 position. The palmitic acid moiety is derived from fish oils, milk fats, vegetable oils and animal fats, while the linoleic acid moiety is derived from seed 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

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


  Mrv1652303062020222D          

 57 57  0  0  0  0            999 V2000
 9809.3880 9800.5699    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9808.6769 9800.9769    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
 9807.9678 9800.5699    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9807.2587 9800.9769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9805.8405 9800.9769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9809.0873 9801.6867    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9808.2685 9801.6867    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9810.8041 9799.7495    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9812.2239 9800.5699    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9809.3880 9802.2070    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9810.8041 9803.0256    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9812.2239 9802.2070    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9810.8054 9800.5680    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
 9811.5149 9800.9776    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
 9811.5149 9801.7970    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 9810.8054 9802.2067    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
 9810.0957 9801.7970    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
 9810.0957 9800.9776    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 9806.5497 9800.5699    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 9806.5497 9799.7495    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9805.1323 9800.5848    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9804.4222 9800.9936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9804.4222 9801.7649    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9803.7080 9800.5805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9802.9940 9800.9936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9802.2798 9800.5805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9801.5657 9800.9936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9800.8516 9800.5805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9800.1375 9800.9936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9799.4234 9800.5805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9798.7094 9800.9936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9797.9952 9800.5805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9797.2810 9800.9936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9796.5669 9800.5805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9795.8529 9800.9936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9795.1387 9800.5805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9794.4246 9800.9936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9793.7106 9800.5805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9805.8543 9799.3483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9805.8543 9798.5288    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9805.0956 9799.7871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9804.3370 9799.3483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9803.5784 9799.7871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9802.8198 9799.3483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9802.0612 9799.7871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9801.3025 9799.3483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9800.5440 9799.7871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9799.7854 9799.3483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9798.9089 9799.3483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9798.1503 9799.7871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9797.3918 9799.3483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9796.5153 9799.3483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9795.7567 9799.7871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9794.9981 9799.3483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9794.2395 9799.7871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9793.4809 9799.3483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9792.7223 9799.7871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  6  2  0  0  0  0
  2  7  1  0  0  0  0
  3  4  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
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18  1  1  6  0  0  0
 13  8  1  1  0  0  0
 14  9  1  6  0  0  0
 15 12  1  1  0  0  0
 16 11  1  6  0  0  0
 17 10  1  6  0  0  0
  4 19  1  0  0  0  0
 19  5  1  0  0  0  0
 19 20  1  6  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 24 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
  5 21  1  0  0  0  0
 39 40  2  0  0  0  0
 39 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 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  2  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
 20 39  1  0  0  0  0
M  END

HMDB0009784
     RDKit          3D
PI(16:0/18:2(9Z,12Z))
136136  0  0  0  0  0  0  0  0999 V2000
    0.0685   -8.2670   -8.2698 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7885   -6.9473   -8.5135 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1180   -5.7786   -8.1862 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6172   -4.4771   -8.4071 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2951   -3.3043   -8.0800 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4502   -2.0617   -8.2665 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6776   -1.2034   -7.3017 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1920   -1.4300   -5.9325 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7025   -0.3239   -5.5179 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5497    0.4557   -4.4692 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5545    0.3337   -3.5464 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3727    1.6838   -3.4812 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4610    1.4083   -2.5401 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5176    2.3112   -2.1669 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4185    3.5616   -1.4631 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7781    4.7989   -1.8675 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3190    4.8711   -2.1021 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5180    4.4468   -0.9249 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4838    3.6928   -1.0691 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8321    4.8541    0.3595 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0236    4.4021    1.4508 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5551    5.5469    2.2324 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4536    5.0677    3.2494 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6482    4.4829    2.8220 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8938    4.4140    1.5951 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6723    3.9277    3.7581 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0568    4.2857    3.3822 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6509    3.9363    2.1051 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8894    2.5732    1.6492 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6881    1.6986    1.5073 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1187    0.3329    0.9493 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9753   -0.5869    0.8004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2541   -0.9345    2.0913 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1647   -1.9011    1.6955 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3358   -2.4031    2.8383 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3265   -3.3578    2.2322 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5918   -3.9839    3.2514 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5165   -4.8888    2.4632 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5016   -5.6078    3.3146 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4009   -4.6889    4.1012 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9852    3.6093    2.3407 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3971    3.0809    3.4571 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5058    2.2450    4.4211 P   0  0  0  0  0  5  0  0  0  0  0  0
    0.7644    1.1615    5.1661 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1523    3.2877    5.6233 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7564    1.5499    3.5349 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5466    0.1983    3.2960 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3988    0.0182    1.8157 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0699    0.0469    1.4025 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0585   -1.3018    1.4316 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7246   -1.5842    0.1108 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5299   -1.1304    1.6374 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.3029   -2.1539    1.0884 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7824   -0.9831    3.1175 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.8218   -0.1076    3.3643 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5645   -0.7015    3.9287 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9779   -0.0952    5.1250 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8378   -8.1181   -7.6707 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2042   -8.7593   -9.2110 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7232   -8.9731   -7.7116 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0654   -6.8583   -9.6004 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7404   -6.9234   -7.9472 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0142   -5.8452   -8.8170 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3761   -5.8393   -7.1100 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8457   -4.4117   -9.4903 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5186   -4.3941   -7.7811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0576   -3.3252   -8.9397 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8924   -3.4278   -7.1908 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8219   -1.8780   -9.2980 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2527   -0.3101   -7.5893 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3720   -2.3574   -5.7670 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1005   -1.4241   -5.2806 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5926   -0.1231   -6.1464 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3024    1.2357   -4.2910 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1418    0.2496   -2.5056 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2500   -0.4401   -3.7662 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7582    1.9059   -4.4751 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6268    2.3938   -3.1433 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8989    0.3785   -2.8735 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9255    1.0827   -1.5530 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2621    1.6620   -1.5119 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2601    2.4313   -3.0816 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9167    3.3104   -0.4202 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4707    3.8555   -1.0251 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2517    5.1560   -2.8564 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0742    5.6668   -1.1725 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0950    6.0231   -2.1315 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0073    4.5099   -3.0636 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7682    3.7720    1.0474 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1851    6.2214    2.6590 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2123    6.1260    1.5317 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4832    2.8919    4.0585 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4701    4.5095    4.7383 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7839    3.9955    4.2143 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.1895    1.4783    2.4441 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.9627   -0.0779    1.5268 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2365   -1.5396    0.3102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1948   -0.1191    0.1447 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9680   -1.4934    2.7351 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8766   -0.0607    2.6371 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6576   -2.7694    1.2195 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4865   -1.4453    0.9642 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0047   -2.9803    3.5216 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8625   -1.6142    3.4380 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8357   -4.0779    1.5899 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3175   -2.7355    1.5460 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1159   -3.2009    3.7923 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0657   -4.6229    3.9031 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9646   -4.3306    1.6298 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8487   -5.6676    1.9983 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1270   -6.2260    2.6310 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9965   -6.3014    4.0087 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8600   -3.9634    4.7054 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1168   -5.2923    4.6940 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0087   -4.1217    3.3561 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7128    4.3920    2.7121 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6107    2.9101    1.7614 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1220    3.4736    5.4180 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5490   -0.0604    3.7594 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9884    0.8099    1.3097 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9569    0.8206    0.7946 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.0404   -0.9630   -0.1904 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8460   -0.1867    1.1436 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9409   -2.4388    0.2182 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1647   -1.9942    3.4531 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7449    0.7521    2.9084 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0848   -1.6601    4.2319 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8635   -0.4430    5.3991 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  2  0
  7  8  1  0
  8  9  1  0
  9 10  2  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  1  0
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 54133  1  1
 55134  1  0
 56135  1  1
 57136  1  0
M  END


  Mrv1652303062020222D          

 57 57  0  0  0  0            999 V2000
 9809.3880 9800.5699    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9808.6769 9800.9769    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
 9807.9678 9800.5699    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9807.2587 9800.9769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9805.8405 9800.9769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9809.0873 9801.6867    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9808.2685 9801.6867    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9810.8041 9799.7495    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9812.2239 9800.5699    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9809.3880 9802.2070    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9810.8041 9803.0256    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9812.2239 9802.2070    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9810.8054 9800.5680    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
 9811.5149 9800.9776    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
 9811.5149 9801.7970    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 9810.8054 9802.2067    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
 9810.0957 9801.7970    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
 9810.0957 9800.9776    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 9806.5497 9800.5699    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 9806.5497 9799.7495    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9805.1323 9800.5848    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9804.4222 9800.9936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9804.4222 9801.7649    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9803.7080 9800.5805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9802.9940 9800.9936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9802.2798 9800.5805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9801.5657 9800.9936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9800.8516 9800.5805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9800.1375 9800.9936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9799.4234 9800.5805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9798.7094 9800.9936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9797.9952 9800.5805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9797.2810 9800.9936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9796.5669 9800.5805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9795.8529 9800.9936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9795.1387 9800.5805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9794.4246 9800.9936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9793.7106 9800.5805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9805.8543 9799.3483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9805.8543 9798.5288    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9805.0956 9799.7871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9804.3370 9799.3483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9803.5784 9799.7871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9802.8198 9799.3483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9802.0612 9799.7871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9801.3025 9799.3483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9800.5440 9799.7871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9799.7854 9799.3483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9798.9089 9799.3483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9798.1503 9799.7871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9797.3918 9799.3483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9796.5153 9799.3483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9795.7567 9799.7871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9794.9981 9799.3483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9794.2395 9799.7871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9793.4809 9799.3483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9792.7223 9799.7871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  6  2  0  0  0  0
  2  7  1  0  0  0  0
  3  4  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
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18  1  1  6  0  0  0
 13  8  1  1  0  0  0
 14  9  1  6  0  0  0
 15 12  1  1  0  0  0
 16 11  1  6  0  0  0
 17 10  1  6  0  0  0
  4 19  1  0  0  0  0
 19  5  1  0  0  0  0
 19 20  1  6  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 24 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
  5 21  1  0  0  0  0
 39 40  2  0  0  0  0
 39 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 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  2  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
 20 39  1  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0000627

> <DATABASE_NAME>
MIME

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

> <INCHI_IDENTIFIER>
InChI=1S/C43H79O13P/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-37(45)55-35(34-54-57(51,52)56-43-41(49)39(47)38(46)40(48)42(43)50)33-53-36(44)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2/h11,13,17-18,35,38-43,46-50H,3-10,12,14-16,19-34H2,1-2H3,(H,51,52)/b13-11-,18-17-/t35-,38-,39-,40+,41-,42-,43-/m1/s1

> <INCHI_KEY>
BSNJSZUDOMPYIR-CUKLWHKZSA-N

> <FORMULA>
C43H79O13P

> <MOLECULAR_WEIGHT>
835.066

> <EXACT_MASS>
834.525829602

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
136

> <JCHEM_AVERAGE_POLARIZABILITY>
96.62296716942618

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
7.11

> <JCHEM_LOGP>
9.159349906666668

> <ALOGPS_LOGS>
-5.92

> <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>
1.00e-03 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0009784
     RDKit          3D
PI(16:0/18:2(9Z,12Z))
136136  0  0  0  0  0  0  0  0999 V2000
    0.0685   -8.2670   -8.2698 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7885   -6.9473   -8.5135 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1180   -5.7786   -8.1862 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6172   -4.4771   -8.4071 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2951   -3.3043   -8.0800 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4502   -2.0617   -8.2665 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6776   -1.2034   -7.3017 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1920   -1.4300   -5.9325 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7025   -0.3239   -5.5179 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5497    0.4557   -4.4692 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5545    0.3337   -3.5464 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3727    1.6838   -3.4812 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4610    1.4083   -2.5401 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5176    2.3112   -2.1669 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4185    3.5616   -1.4631 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7781    4.7989   -1.8675 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

HEADER    PROTEIN                                 06-MAR-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAR-20         0                                  
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HETATM   43  C   UNK     0    8300.0138292.936   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0    8298.5978292.117   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0    8297.1818292.936   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0    8295.7658292.117   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0    8294.3498292.936   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0    8292.9338292.117   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0    8291.2978292.117   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0    8289.8818292.936   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0    8288.4658292.117   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0    8286.8298292.117   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0    8285.4138292.936   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0    8283.9968292.117   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0    8282.5808292.936   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0    8281.1648292.117   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0    8279.7488292.936   0.000  0.00  0.00           C+0
CONECT    1    2   18                                                       
CONECT    2    1    3    6    7                                             
CONECT    3    2    4                                                       
CONECT    4    3   19                                                       
CONECT    5   19   21                                                       
CONECT    6    2                                                            
CONECT    7    2                                                            
CONECT    8   13                                                            
CONECT    9   14                                                            
CONECT   10   17                                                            
CONECT   11   16                                                            
CONECT   12   15                                                            
CONECT   13   14   18    8                                                  
CONECT   14   13   15    9                                                  
CONECT   15   14   16   12                                                  
CONECT   16   15   17   11                                                  
CONECT   17   16   18   10                                                  
CONECT   18   13   17    1                                                  
CONECT   19    4    5   20                                                  
CONECT   20   19   39                                                       
CONECT   21   22    5                                                       
CONECT   22   21   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37                                                            
CONECT   39   40   41   20                                                  
CONECT   40   39                                                            
CONECT   41   39   42                                                       
CONECT   42   41   43                                                       
CONECT   43   42   44                                                       
CONECT   44   43   45                                                       
CONECT   45   44   46                                                       
CONECT   46   45   47                                                       
CONECT   47   46   48                                                       
CONECT   48   47   49                                                       
CONECT   49   48   50                                                       
CONECT   50   49   51                                                       
CONECT   51   50   52                                                       
CONECT   52   51   53                                                       
CONECT   53   52   54                                                       
CONECT   54   53   55                                                       
CONECT   55   54   56                                                       
CONECT   56   55   57                                                       
CONECT   57   56                                                            
MASTER        0    0    0    0    0    0    0    0   57    0  114    0
END

COMPND    HMDB0009784
HETATM    1  C1  UNL     1       0.069  -8.267  -8.270  1.00  0.00           C  
HETATM    2  C2  UNL     1       0.789  -6.947  -8.513  1.00  0.00           C  
HETATM    3  C3  UNL     1      -0.118  -5.779  -8.186  1.00  0.00           C  
HETATM    4  C4  UNL     1       0.617  -4.477  -8.407  1.00  0.00           C  
HETATM    5  C5  UNL     1      -0.295  -3.304  -8.080  1.00  0.00           C  
HETATM    6  C6  UNL     1       0.450  -2.062  -8.266  1.00  0.00           C  
HETATM    7  C7  UNL     1       0.678  -1.203  -7.302  1.00  0.00           C  
HETATM    8  C8  UNL     1       0.192  -1.430  -5.933  1.00  0.00           C  
HETATM    9  C9  UNL     1      -0.702  -0.324  -5.518  1.00  0.00           C  
HETATM   10  C10 UNL     1      -0.550   0.456  -4.469  1.00  0.00           C  
HETATM   11  C11 UNL     1       0.555   0.334  -3.546  1.00  0.00           C  
HETATM   12  C12 UNL     1       1.373   1.684  -3.481  1.00  0.00           C  
HETATM   13  C13 UNL     1       2.461   1.408  -2.540  1.00  0.00           C  
HETATM   14  C14 UNL     1       3.518   2.311  -2.167  1.00  0.00           C  
HETATM   15  C15 UNL     1       3.418   3.562  -1.463  1.00  0.00           C  
HETATM   16  C16 UNL     1       2.778   4.799  -1.868  1.00  0.00           C  
HETATM   17  C17 UNL     1       1.319   4.871  -2.102  1.00  0.00           C  
HETATM   18  C18 UNL     1       0.518   4.447  -0.925  1.00  0.00           C  
HETATM   19  O1  UNL     1      -0.484   3.693  -1.069  1.00  0.00           O  
HETATM   20  O2  UNL     1       0.832   4.854   0.359  1.00  0.00           O  
HETATM   21  C19 UNL     1       0.024   4.402   1.451  1.00  0.00           C  
HETATM   22  C20 UNL     1      -0.555   5.547   2.232  1.00  0.00           C  
HETATM   23  O3  UNL     1      -1.454   5.068   3.249  1.00  0.00           O  
HETATM   24  C21 UNL     1      -2.648   4.483   2.822  1.00  0.00           C  
HETATM   25  O4  UNL     1      -2.894   4.414   1.595  1.00  0.00           O  
HETATM   26  C22 UNL     1      -3.672   3.928   3.758  1.00  0.00           C  
HETATM   27  C23 UNL     1      -5.057   4.286   3.382  1.00  0.00           C  
HETATM   28  C24 UNL     1      -5.651   3.936   2.105  1.00  0.00           C  
HETATM   29  C25 UNL     1      -5.889   2.573   1.649  1.00  0.00           C  
HETATM   30  C26 UNL     1      -4.688   1.699   1.507  1.00  0.00           C  
HETATM   31  C27 UNL     1      -5.119   0.333   0.949  1.00  0.00           C  
HETATM   32  C28 UNL     1      -3.975  -0.587   0.800  1.00  0.00           C  
HETATM   33  C29 UNL     1      -3.254  -0.935   2.091  1.00  0.00           C  
HETATM   34  C30 UNL     1      -2.165  -1.901   1.696  1.00  0.00           C  
HETATM   35  C31 UNL     1      -1.336  -2.403   2.838  1.00  0.00           C  
HETATM   36  C32 UNL     1      -0.327  -3.358   2.232  1.00  0.00           C  
HETATM   37  C33 UNL     1       0.592  -3.984   3.251  1.00  0.00           C  
HETATM   38  C34 UNL     1       1.517  -4.889   2.463  1.00  0.00           C  
HETATM   39  C35 UNL     1       2.502  -5.608   3.315  1.00  0.00           C  
HETATM   40  C36 UNL     1       3.401  -4.689   4.101  1.00  0.00           C  
HETATM   41  C37 UNL     1       0.985   3.609   2.341  1.00  0.00           C  
HETATM   42  O5  UNL     1       0.397   3.081   3.457  1.00  0.00           O  
HETATM   43  P1  UNL     1       1.506   2.245   4.421  1.00  0.00           P  
HETATM   44  O6  UNL     1       0.764   1.162   5.166  1.00  0.00           O  
HETATM   45  O7  UNL     1       2.152   3.288   5.623  1.00  0.00           O  
HETATM   46  O8  UNL     1       2.756   1.550   3.535  1.00  0.00           O  
HETATM   47  C38 UNL     1       2.547   0.198   3.296  1.00  0.00           C  
HETATM   48  C39 UNL     1       2.399   0.018   1.816  1.00  0.00           C  
HETATM   49  O9  UNL     1       1.070   0.047   1.402  1.00  0.00           O  
HETATM   50  C40 UNL     1       3.058  -1.302   1.432  1.00  0.00           C  
HETATM   51  O10 UNL     1       2.725  -1.584   0.111  1.00  0.00           O  
HETATM   52  C41 UNL     1       4.530  -1.130   1.637  1.00  0.00           C  
HETATM   53  O11 UNL     1       5.303  -2.154   1.088  1.00  0.00           O  
HETATM   54  C42 UNL     1       4.782  -0.983   3.117  1.00  0.00           C  
HETATM   55  O12 UNL     1       5.822  -0.108   3.364  1.00  0.00           O  
HETATM   56  C43 UNL     1       3.565  -0.701   3.929  1.00  0.00           C  
HETATM   57  O13 UNL     1       3.978  -0.095   5.125  1.00  0.00           O  
HETATM   58  H1  UNL     1      -0.838  -8.118  -7.671  1.00  0.00           H  
HETATM   59  H2  UNL     1      -0.204  -8.759  -9.211  1.00  0.00           H  
HETATM   60  H3  UNL     1       0.723  -8.973  -7.712  1.00  0.00           H  
HETATM   61  H4  UNL     1       1.065  -6.858  -9.600  1.00  0.00           H  
HETATM   62  H5  UNL     1       1.740  -6.923  -7.947  1.00  0.00           H  
HETATM   63  H6  UNL     1      -1.014  -5.845  -8.817  1.00  0.00           H  
HETATM   64  H7  UNL     1      -0.376  -5.839  -7.110  1.00  0.00           H  
HETATM   65  H8  UNL     1       0.846  -4.412  -9.490  1.00  0.00           H  
HETATM   66  H9  UNL     1       1.519  -4.394  -7.781  1.00  0.00           H  
HETATM   67  H10 UNL     1      -1.058  -3.325  -8.940  1.00  0.00           H  
HETATM   68  H11 UNL     1      -0.892  -3.428  -7.191  1.00  0.00           H  
HETATM   69  H12 UNL     1       0.822  -1.878  -9.298  1.00  0.00           H  
HETATM   70  H13 UNL     1       1.253  -0.310  -7.589  1.00  0.00           H  
HETATM   71  H14 UNL     1      -0.372  -2.357  -5.767  1.00  0.00           H  
HETATM   72  H15 UNL     1       1.101  -1.424  -5.281  1.00  0.00           H  
HETATM   73  H16 UNL     1      -1.593  -0.123  -6.146  1.00  0.00           H  
HETATM   74  H17 UNL     1      -1.302   1.236  -4.291  1.00  0.00           H  
HETATM   75  H18 UNL     1       0.142   0.250  -2.506  1.00  0.00           H  
HETATM   76  H19 UNL     1       1.250  -0.440  -3.766  1.00  0.00           H  
HETATM   77  H20 UNL     1       1.758   1.906  -4.475  1.00  0.00           H  
HETATM   78  H21 UNL     1       0.627   2.394  -3.143  1.00  0.00           H  
HETATM   79  H22 UNL     1       2.899   0.379  -2.873  1.00  0.00           H  
HETATM   80  H23 UNL     1       1.925   1.083  -1.553  1.00  0.00           H  
HETATM   81  H24 UNL     1       4.262   1.662  -1.512  1.00  0.00           H  
HETATM   82  H25 UNL     1       4.260   2.431  -3.082  1.00  0.00           H  
HETATM   83  H26 UNL     1       2.917   3.310  -0.420  1.00  0.00           H  
HETATM   84  H27 UNL     1       4.471   3.856  -1.025  1.00  0.00           H  
HETATM   85  H28 UNL     1       3.252   5.156  -2.856  1.00  0.00           H  
HETATM   86  H29 UNL     1       3.074   5.667  -1.173  1.00  0.00           H  
HETATM   87  H30 UNL     1       1.095   6.023  -2.132  1.00  0.00           H  
HETATM   88  H31 UNL     1       1.007   4.510  -3.064  1.00  0.00           H  
HETATM   89  H32 UNL     1      -0.768   3.772   1.047  1.00  0.00           H  
HETATM   90  H33 UNL     1       0.185   6.221   2.659  1.00  0.00           H  
HETATM   91  H34 UNL     1      -1.212   6.126   1.532  1.00  0.00           H  
HETATM   92  H35 UNL     1      -3.483   2.892   4.059  1.00  0.00           H  
HETATM   93  H36 UNL     1      -3.470   4.510   4.738  1.00  0.00           H  
HETATM   94  H37 UNL     1      -5.784   3.995   4.214  1.00  0.00           H  
HETATM   95  H38 UNL     1      -5.100   5.437   3.482  1.00  0.00           H  
HETATM   96  H39 UNL     1      -6.699   4.460   2.100  1.00  0.00           H  
HETATM   97  H40 UNL     1      -5.152   4.554   1.285  1.00  0.00           H  
HETATM   98  H41 UNL     1      -6.633   2.038   2.312  1.00  0.00           H  
HETATM   99  H42 UNL     1      -6.397   2.550   0.617  1.00  0.00           H  
HETATM  100  H43 UNL     1      -4.039   2.129   0.713  1.00  0.00           H  
HETATM  101  H44 UNL     1      -4.189   1.478   2.444  1.00  0.00           H  
HETATM  102  H45 UNL     1      -5.519   0.544  -0.070  1.00  0.00           H  
HETATM  103  H46 UNL     1      -5.963  -0.078   1.527  1.00  0.00           H  
HETATM  104  H47 UNL     1      -4.237  -1.540   0.310  1.00  0.00           H  
HETATM  105  H48 UNL     1      -3.195  -0.119   0.145  1.00  0.00           H  
HETATM  106  H49 UNL     1      -3.968  -1.493   2.735  1.00  0.00           H  
HETATM  107  H50 UNL     1      -2.877  -0.061   2.637  1.00  0.00           H  
HETATM  108  H51 UNL     1      -2.658  -2.769   1.220  1.00  0.00           H  
HETATM  109  H52 UNL     1      -1.487  -1.445   0.964  1.00  0.00           H  
HETATM  110  H53 UNL     1      -2.005  -2.980   3.522  1.00  0.00           H  
HETATM  111  H54 UNL     1      -0.863  -1.614   3.438  1.00  0.00           H  
HETATM  112  H55 UNL     1      -0.836  -4.078   1.590  1.00  0.00           H  
HETATM  113  H56 UNL     1       0.317  -2.735   1.546  1.00  0.00           H  
HETATM  114  H57 UNL     1       1.116  -3.201   3.792  1.00  0.00           H  
HETATM  115  H58 UNL     1      -0.066  -4.623   3.903  1.00  0.00           H  
HETATM  116  H59 UNL     1       1.965  -4.331   1.630  1.00  0.00           H  
HETATM  117  H60 UNL     1       0.849  -5.668   1.998  1.00  0.00           H  
HETATM  118  H61 UNL     1       3.127  -6.226   2.631  1.00  0.00           H  
HETATM  119  H62 UNL     1       1.996  -6.301   4.009  1.00  0.00           H  
HETATM  120  H63 UNL     1       2.860  -3.963   4.705  1.00  0.00           H  
HETATM  121  H64 UNL     1       4.117  -5.292   4.694  1.00  0.00           H  
HETATM  122  H65 UNL     1       4.009  -4.122   3.356  1.00  0.00           H  
HETATM  123  H66 UNL     1       1.713   4.392   2.712  1.00  0.00           H  
HETATM  124  H67 UNL     1       1.611   2.910   1.761  1.00  0.00           H  
HETATM  125  H68 UNL     1       3.122   3.474   5.418  1.00  0.00           H  
HETATM  126  H69 UNL     1       1.549  -0.060   3.759  1.00  0.00           H  
HETATM  127  H70 UNL     1       2.988   0.810   1.310  1.00  0.00           H  
HETATM  128  H71 UNL     1       0.957   0.821   0.795  1.00  0.00           H  
HETATM  129  H72 UNL     1       2.664  -2.063   2.134  1.00  0.00           H  
HETATM  130  H73 UNL     1       2.040  -0.963  -0.190  1.00  0.00           H  
HETATM  131  H74 UNL     1       4.846  -0.187   1.144  1.00  0.00           H  
HETATM  132  H75 UNL     1       4.941  -2.439   0.218  1.00  0.00           H  
HETATM  133  H76 UNL     1       5.165  -1.994   3.453  1.00  0.00           H  
HETATM  134  H77 UNL     1       5.745   0.752   2.908  1.00  0.00           H  
HETATM  135  H78 UNL     1       3.085  -1.660   4.232  1.00  0.00           H  
HETATM  136  H79 UNL     1       4.864  -0.443   5.399  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    7   69
CONECT    7    8   70
CONECT    8    9   71   72
CONECT    9   10   10   73
CONECT   10   11   74
CONECT   11   12   75   76
CONECT   12   13   77   78
CONECT   13   14   79   80
CONECT   14   15   81   82
CONECT   15   16   83   84
CONECT   16   17   85   86
CONECT   17   18   87   88
CONECT   18   19   19   20
CONECT   20   21
CONECT   21   22   41   89
CONECT   22   23   90   91
CONECT   23   24
CONECT   24   25   25   26
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

HMDB0009784
     RDKit          3D
PI(16:0/18:2(9Z,12Z))
136136  0  0  0  0  0  0  0  0999 V2000
    0.0685   -8.2670   -8.2698 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7885   -6.9473   -8.5135 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1180   -5.7786   -8.1862 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6172   -4.4771   -8.4071 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2951   -3.3043   -8.0800 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4502   -2.0617   -8.2665 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6776   -1.2034   -7.3017 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1920   -1.4300   -5.9325 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7025   -0.3239   -5.5179 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5497    0.4557   -4.4692 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5545    0.3337   -3.5464 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3727    1.6838   -3.4812 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4610    1.4083   -2.5401 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5176    2.3112   -2.1669 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4185    3.5616   -1.4631 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7781    4.7989   -1.8675 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

Synonyms

Value	Source
1-16:0-2-18:2-Phosphatidylinositol	ChEBI
1-Hexadecanoyl-2-(9Z,12Z-octadecadienoyl)-sn-glycero-3-phospho-(1'-myo-inositol)	ChEBI
1-Hexadecanoyl-2-linoleoyl-sn-glycero-3-phospho-D-myo-inositol	ChEBI
1-Palmitoyl-2-linoleoyl-sn-glycero-3-phosphoinositol	ChEBI
16:0-18:2-PI	ChEBI
Phosphatidylinositol(16:0/18:2)	ChEBI
Phosphatidylinositol(16:0/18:2omega6)	ChEBI
Phosphatidylinositol(34:2)	ChEBI
PI(16:0/18:2)	ChEBI
PI(16:0/18:2omega6)	ChEBI
PI(34:2)	ChEBI
PIno(16:0/18:2)	ChEBI
PIno(16:0/18:2omega6)	ChEBI
PIno(34:2)	ChEBI
1-Hexadecanoyl-2-(9Z,12Z-octadecadienoyl)-sn-glycero-3-phospho-D-myo-inositol	HMDB
1-Palmitoyl-2-linoleoyl-gpi	HMDB
1-Palmitoyl-2-linoleoyl-glycero-3-phospho-(1'-myo-inositol)	HMDB
1-Palmitoyl-2-linoleoyl-glycero-3-phospho-(1’-myo-inositol)	HMDB
1-Palmitoyl-2-linoleoyl-sn-glycero-3-phospho-D-myo-inositol	HMDB
GPI(16:0/18:2(9Z,12Z))	HMDB
GPI(16:0/18:2)	HMDB
GPI(16:0/18:2n6)	HMDB
GPI(16:0/18:2W6)	HMDB
GPI(34:2)	HMDB
PI(16:0/18:2n6)	HMDB
PI(16:0/18:2W6)	HMDB
Phosphatidylinositol(16:0/18:2(9Z,12Z))	HMDB
Phosphatidylinositol(16:0/18:2n6)	HMDB
Phosphatidylinositol(16:0/18:2W6)	HMDB
PI(16:0/18:2(9Z,12Z))	ChEBI

Chemical Formula

C₄₃H₇₉O₁₃P

Average Molecular Weight

835.066

Monoisotopic Molecular Weight

834.525829602

IUPAC Name

[(2R)-3-(hexadecanoyloxy)-2-[(9Z,12Z)-octadeca-9,12-dienoyloxy]propoxy]({[(1S,2R,3R,4S,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxy})phosphinic acid

Traditional Name

(2R)-3-(hexadecanoyloxy)-2-[(9Z,12Z)-octadeca-9,12-dienoyloxy]propoxy([(1S,2R,3R,4S,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxy)phosphinic acid

CAS Registry Number

Not Available

SMILES

CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(O)(=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O)OC(=O)CCCCCCC\C=C/C\C=C/CCCCC

InChI Identifier

InChI=1S/C43H79O13P/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-37(45)55-35(34-54-57(51,52)56-43-41(49)39(47)38(46)40(48)42(43)50)33-53-36(44)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2/h11,13,17-18,35,38-43,46-50H,3-10,12,14-16,19-34H2,1-2H3,(H,51,52)/b13-11-,18-17-/t35-,38-,39-,40+,41-,42-,43-/m1/s1

InChI Key

BSNJSZUDOMPYIR-CUKLWHKZSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 1-phosphatidyl-1d-myo-inositols. These are lipids containing a myo-inositol attached to the phosphate group of a glycerol-3-phosphate moiety, and two acyl chains linked to the glycerol at the O1- and O2- positions, through ester linkages.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Glycerophospholipids

Sub Class

Glycerophosphoinositols

Direct Parent

1-phosphatidyl-1D-myo-inositols

Alternative Parents

Substituents

1-phosphatidyl-1d-myo-inositol
Inositol phosphate
Cyclohexanol
Fatty acid ester
Dialkyl phosphate
Cyclitol or derivatives
Dicarboxylic acid or derivatives
Organic phosphoric acid derivative
Phosphoric acid ester
Alkyl phosphate
Fatty acyl
Cyclic alcohol
Secondary alcohol
Carboxylic acid ester
Polyol
Carboxylic acid derivative
Alcohol
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Organooxygen compound
Carbonyl group
Aliphatic homomonocyclic compound

Molecular Framework

Aliphatic homomonocyclic compounds

External Descriptors

1-hexadecanoyl-2-acyl-sn-glycero-3-phospho-1D-myo-inositol (CHEBI:73212 )

Functional Ontology

Not Available

Physical Properties

State

Expected Solid

Predicted Properties

Property	Value	Source
Water Solubility	0.001 g/L	ALOGPS
logP	7.11	ALOGPS
logP	9.16	ChemAxon
logS	-5.9	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	38	ChemAxon
Refractivity	222 m³·mol⁻¹	ChemAxon
Polarizability	96.62 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, Negative	splash10-001i-0000000090-06d9513324fc7d303a96	2021-09-24	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-001i-0000000090-06d9513324fc7d303a96	2021-09-24	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-012c-0075590010-8b3e4e9735b0a7e77d24	2021-09-24	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, H₂O, predicted)		Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)		Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, H₂O, predicted)		Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)		Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, H₂O, predicted)		Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)		Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, H₂O, predicted)		Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)		Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, H₂O, predicted)		Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)		Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, H₂O, predicted)		Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)		Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, H₂O, predicted)		Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)		Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, H₂O, predicted)		Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)		Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, H₂O, predicted)		Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)		Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, H₂O, predicted)		Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)		Spectrum

Biological Properties

Cellular Locations

Extracellular
Membrane

Biospecimen Locations

All Tissues
Blood
Brain
Feces
Placenta

Tissue Locations

All Tissues
Brain
Placenta

Associated OMIM IDs

114500 (Colorectal cancer)
610247 (Eosinophilic esophagitis)

Human Proteins and Enzymes

Proteins

#<MetaboliteProteinLink:0x000055b76dc537b0>

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

Phylum	Total species	Hosts and Body Sites	Microbial Links
Bacteroidetes	1		Indirect association between microbiota composition and metabolites measured in host biospecimen
Firmicutes	4	Human Feces; Human	Indirect association between microbiota composition and metabolites measured in host biospecimen
Euryarchaeota	1	Human Feces	Indirect association between microbiota composition and metabolites measured in host biospecimen

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	2.64	1.30	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
Human Placenta	Detected but not Quantified			Not Specified	Not Specified	Normal	HMDB	34986597	details
Human Feces	Detected but not Quantified			Adult (>18 years old)	Both	Normal	HMDB	29808030	details

External Links

HMDB ID

HMDB0009784

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

28639235

KEGG Compound ID

Not Available

BioCyc ID

CPD-8321

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

73212

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

General References

Majerus PW, Ross TS, Cunningham TW, Caldwell KK, Jefferson AB, Bansal VS: Recent insights in phosphatidylinositol signaling. Cell. 1990 Nov 2;63(3):459-65. doi: 10.1016/0092-8674(90)90442-h. [PubMed:2225061 ]
Divecha N, Irvine RF: Phospholipid signaling. Cell. 1995 Jan 27;80(2):269-78. doi: 10.1016/0092-8674(95)90409-3. [PubMed:7834746 ]
Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. doi: 10.1038/35036052. [PubMed:11413487 ]
Watson AD: Thematic review series: systems biology approaches to metabolic and cardiovascular disorders. Lipidomics: a global approach to lipid analysis in biological systems. J Lipid Res. 2006 Oct;47(10):2101-11. doi: 10.1194/jlr.R600022-JLR200. Epub 2006 Aug 10. [PubMed:16902246 ]
Sethi JK, Vidal-Puig AJ: Thematic review series: adipocyte biology. Adipose tissue function and plasticity orchestrate nutritional adaptation. J Lipid Res. 2007 Jun;48(6):1253-62. doi: 10.1194/jlr.R700005-JLR200. Epub 2007 Mar 20. [PubMed:17374880 ]
Lingwood D, Simons K: Lipid rafts as a membrane-organizing principle. Science. 2010 Jan 1;327(5961):46-50. doi: 10.1126/science.1174621. [PubMed:20044567 ]
Elshenawy S, Pinney SE, Stuart T, Doulias PT, Zura G, Parry S, Elovitz MA, Bennett MJ, Bansal A, Strauss JF 3rd, Ischiropoulos H, Simmons RA: The Metabolomic Signature of the Placenta in Spontaneous Preterm Birth. Int J Mol Sci. 2020 Feb 4;21(3). pii: ijms21031043. doi: 10.3390/ijms21031043. [PubMed:32033212 ]
Cevc, Gregor (1993). Phospholipids Handbook. Marcel Dekker.
Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.

Showing metabocard for PI(16:0/18:2(9Z,12Z)) (MMDBc0000627)

MOL for #<Metabolite:0x000055b76e0419f8>

3D MOL for #<Metabolite:0x000055b76e0419f8>

3D SDF for #<Metabolite:0x000055b76e0419f8>

3D-SDF for #<Metabolite:0x000055b76e0419f8>

PDB for #<Metabolite:0x000055b76e0419f8>

3D PDB for #<Metabolite:0x000055b76e0419f8>

SMILES for #<Metabolite:0x000055b76e0419f8>

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Structure for #<Metabolite:0x000055b76e0419f8>

3D Structure for #<Metabolite:0x000055b76e0419f8>