MiMeDB: Showing metabocard for PC(16:0/18:2(9Z,12Z)) (MMDBc0000619)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2020-12-10 18:51:15 UTC

Update Date

2024-04-30 19:33:19 UTC

Metabolite ID

MMDBc0000619

Metabolite Identification

Common Name

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

Description

PC(16:0/18:2(9Z,12Z)) is a phosphatidylcholine (PC or GPCho). It is a glycerophospholipid in which a phosphorylcholine moiety occupies a glycerol substitution site. As is the case with diacylglycerols, glycerophosphocholines 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 16, 18 and 20 carbons are the most common. PC(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. Phospholipids, are ubiquitous in nature and are key components of the lipid bilayer of cells, as well as being involved in metabolism and signaling.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. PCs can be synthesized via three different routes. In one route, choline is activated first by phosphorylation and then by coupling to CDP prior to attachment to phosphatidic acid. PCs can also synthesized by the addition of choline to CDP-activated 1,2-diacylglycerol. A third route to PC synthesis involves the conversion of either PS or PE to PC.

Structure

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

PC(16:0/18:2(9Z,12Z))
  Mrv1652303302020142D          

 53 52  0  0  0  0            999 V2000
   -3.8021    0.3608    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9591    0.3596    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2447    0.7720    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6571    1.4866    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1679    0.0575    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -3.0969    0.7716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3824    0.3590    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6679    0.7716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9699   -0.3555    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7950   -0.3555    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4699    1.1846    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1844    0.7721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8988    1.1846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6132    0.7721    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.2007    0.0576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2744    1.6358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3277    0.3596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5121    0.7695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5121    1.5410    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2263    0.3564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9404    0.7695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6545    0.3564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3686    0.7695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0827    0.3564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7969    0.7695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5110    0.3564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2251    0.7695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9392    0.3564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6534    0.7695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3675    0.3564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.0816    0.7695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.7957    0.3564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.5098    0.7695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.2240    0.3564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5095   -0.7680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5095   -1.5394    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2237   -0.3549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9378   -0.7680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6519   -0.3549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3660   -0.7680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0801   -0.3549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7943   -0.7680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5084   -0.3549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2225   -0.7680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0475   -0.7680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7616   -0.3549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4758   -0.7680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3008   -0.7680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.0149   -0.3549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.7290   -0.7680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.4431   -0.3549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.1572   -0.7680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.8714   -0.3549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  1  0  0  0  0
  4  3  2  0  0  0  0
  5  3  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  1  0  0  0  0
  7  9  1  1  0  0  0
  6  1  1  0  0  0  0
  2  8  1  0  0  0  0
  7 10  1  6  0  0  0
  1 18  1  0  0  0  0
 10 35  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 11  3  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 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
 35 36  2  0  0  0  0
 35 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
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  2  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  2  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  1  0  0  0  0
 52 53  1  0  0  0  0
M  CHG  2   5  -1  14   1
M  END

HMDB0007973
     RDKit          3D
PC(16:0/18:2(9Z,12Z))
132131  0  0  0  0  0  0  0  0999 V2000
   -6.2520   -2.0990    5.8650 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0413   -1.9647    6.7426 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6065   -0.5212    6.8992 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2724    0.0540    5.5536 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8307    1.5032    5.6439 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6428    1.6989    6.4632 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5252    2.1750    6.0296 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1635    2.6087    4.7151 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0324    2.5412    3.5719 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4931    3.5199    2.8276 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1645    4.9148    3.0806 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4347    5.4734    1.8465 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1684    4.6877    1.5929 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5907    5.2520    0.4158 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8643    4.4779    0.1584 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6698    5.0778   -0.9843 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9267    4.3170   -1.2081 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7155    2.9253   -1.6242 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5571    2.5824   -1.9879 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6961    1.9719   -1.6440 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5044    0.6725   -2.0569 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4559   -0.3338   -0.8647 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3143    0.0724   -0.1547 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8090   -0.5187    0.9786 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3853   -1.5019    1.4658 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5598    0.1124    1.5245 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4145   -0.5101    0.7017 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3631   -1.9831    0.8955 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6626   -2.6975    0.1128 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0735   -2.2697    0.3223 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0008   -3.1150   -0.5319 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6901   -3.0381   -1.9798 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7800   -1.7004   -2.6183 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1747   -1.1007   -2.5544 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1139    0.2446   -3.2594 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1983    1.2241   -2.6364 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4583    1.6831   -1.2615 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6601    2.4865   -0.9543 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0173    1.9551   -1.1745 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3785    0.7082   -0.4390 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4160    0.1126   -3.0715 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0110   -1.2206   -3.3027 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0001   -1.9495   -4.4633 P   0  0  0  0  0  5  0  0  0  0  0  0
    6.2786   -1.0283   -5.6155 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4974   -2.3137   -3.7173 O   0  0  0  0  0  1  0  0  0  0  0  0
    5.3570   -3.4288   -4.9719 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2128   -3.3605   -6.3503 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6499   -4.6122   -6.9477 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4441   -5.7868   -6.7194 N   0  0  0  0  0  4  0  0  0  0  0  0
    5.0537   -6.7867   -7.7080 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8603   -5.5738   -6.7392 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0426   -6.3333   -5.4283 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9103   -1.2140    5.8882 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9955   -2.2898    4.7913 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8879   -2.9739    6.1571 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1925   -2.4822    6.2084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2588   -2.4395    7.7145 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4491    0.0220    7.3735 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7579   -0.4623    7.6122 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1708   -0.0372    4.9122 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4934   -0.5865    5.0956 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6827    1.9363    6.3346 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9928    2.1015    4.7648 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7152    1.4066    7.5645 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7217    2.2529    6.8331 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7449    3.6681    4.7855 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1638    2.0785    4.3827 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3695    1.5198    3.2291 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1593    3.2624    1.9735 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1280    5.5146    3.2052 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5701    5.1419    3.9506 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1290    5.3053    0.9730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2378    6.5381    1.9875 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4282    3.6342    1.3083 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4619    4.7398    2.4932 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7929    6.3351    0.5729 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0058    5.1941   -0.5191 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6584    3.4225   -0.0074 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4970    4.6377    1.0785 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8020    6.1532   -0.8610 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0048    4.9480   -1.8887 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5136    4.8551   -2.0080 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5357    4.3763   -0.2633 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4368    0.6309   -2.4692 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3456   -1.3247   -1.3556 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3907   -0.2768   -0.2947 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4357   -0.0902    2.6054 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6228    1.1817    1.3515 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6344   -0.2039   -0.3431 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4925    0.0269    1.0109 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3113   -2.1929    1.9907 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3692   -2.3867    0.5808 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3506   -2.7020   -0.9517 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6187   -3.7858    0.4172 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3458   -2.5040    1.3784 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2809   -1.2275    0.0781 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0266   -2.7007   -0.3807 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0293   -4.1403   -0.1272 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7150   -3.4945   -2.2556 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4516   -3.6920   -2.5048 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0289   -1.0033   -2.1587 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5007   -1.7535   -3.6895 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4425   -1.0544   -1.5034 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8455   -1.7570   -3.1255 H   0  0  0  0  0  0  0  0  0  0  0  0
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 52132  1  0
M  CHG  2  45  -1  49   1
M  END

PC(16:0/18:2(9Z,12Z))
  Mrv1652303302020142D          

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 40 41  1  0  0  0  0
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 44 45  2  0  0  0  0
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 46 47  1  0  0  0  0
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 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
 51 52  1  0  0  0  0
 52 53  1  0  0  0  0
M  CHG  2   5  -1  14   1
M  END
> <DATABASE_ID>
MMDBc0000619

> <DATABASE_NAME>
MIME

> <SMILES>
[H][C@@](COC(=O)CCCCCCCCCCCCCCC)(COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCC\C=C/C\C=C/CCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C42H80NO8P/c1-6-8-10-12-14-16-18-20-21-23-25-27-29-31-33-35-42(45)51-40(39-50-52(46,47)49-37-36-43(3,4)5)38-48-41(44)34-32-30-28-26-24-22-19-17-15-13-11-9-7-2/h14,16,20-21,40H,6-13,15,17-19,22-39H2,1-5H3/b16-14-,21-20-/t40-/m1/s1

> <INCHI_KEY>
JLPULHDHAOZNQI-ZTIMHPMXSA-N

> <FORMULA>
C42H80NO8P

> <MOLECULAR_WEIGHT>
758.0603

> <EXACT_MASS>
757.562155053

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
132

> <JCHEM_AVERAGE_POLARIZABILITY>
92.6568544461067

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2-{[(2R)-3-(hexadecanoyloxy)-2-[(9Z,12Z)-octadeca-9,12-dienoyloxy]propyl phosphono]oxy}ethyl)trimethylazanium

> <ALOGPS_LOGP>
5.48

> <JCHEM_LOGP>
8.279090395861585

> <ALOGPS_LOGS>
-7.51

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8550572064469137

> <JCHEM_PKA_STRONGEST_BASIC>
-6.744159309169722

> <JCHEM_POLAR_SURFACE_AREA>
111.19

> <JCHEM_REFRACTIVITY>
227.30030000000008

> <JCHEM_ROTATABLE_BOND_COUNT>
40

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.53e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2-{[(2R)-3-(hexadecanoyloxy)-2-[(9Z,12Z)-octadeca-9,12-dienoyloxy]propyl phosphono]oxy}ethyl)trimethylazanium

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0007973
     RDKit          3D
PC(16:0/18:2(9Z,12Z))
132131  0  0  0  0  0  0  0  0999 V2000
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   -1.1635    2.6087    4.7151 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0324    2.5412    3.5719 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4357   -0.0902    2.6054 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6228    1.1817    1.3515 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6344   -0.2039   -0.3431 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4925    0.0269    1.0109 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.3506   -2.7020   -0.9517 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6187   -3.7858    0.4172 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3458   -2.5040    1.3784 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2809   -1.2275    0.0781 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0266   -2.7007   -0.3807 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0293   -4.1403   -0.1272 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7150   -3.4945   -2.2556 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4516   -3.6920   -2.5048 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0289   -1.0033   -2.1587 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5007   -1.7535   -3.6895 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4425   -1.0544   -1.5034 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8455   -1.7570   -3.1255 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0790    0.6426   -3.5205 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6153   -0.0272   -4.2641 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2644    2.1597   -3.2956 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1141    0.9333   -2.7898 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4938    0.7915   -0.5394 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5577    2.3033   -0.9590 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6320    2.8474    0.1289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6193    3.4661   -1.5587 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7262    2.7577   -0.7022 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3171    1.9257   -2.2282 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5888   -0.0720   -1.2096 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3347    0.8213    0.1100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5793    0.3882    0.2784 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3630    0.6325   -4.0511 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4624    0.0862   -2.7697 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0957   -3.0246   -6.8970 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4337   -2.5599   -6.5210 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6280   -4.8388   -6.6510 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6034   -4.4251   -8.0626 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0027   -7.8080   -7.2529 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7176   -6.8366   -8.5716 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.3249   -6.4301   -6.1727 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.9287   -6.3212   -5.3629 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3873   -7.3950   -5.3444 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
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  9 10  2  0
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 34 35  1  0
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 37 38  1  0
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 39 40  1  0
 21 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
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 34103  1  0
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 41118  1  0
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 47120  1  0
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 48123  1  0
 50124  1  0
 50125  1  0
 50126  1  0
 51127  1  0
 51128  1  0
 51129  1  0
 52130  1  0
 52131  1  0
 52132  1  0
M  CHG  2  45  -1  49   1
M  END

HEADER    PROTEIN                                 30-MAR-20   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: PC(16:0/18:2(9Z,12Z))                             
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   30-MAR-20         0                                  
HETATM    1  O   UNK     0      -7.097   0.673   0.000  0.00  0.00           O+0
HETATM    2  O   UNK     0      -1.790   0.671   0.000  0.00  0.00           O+0
HETATM    3  P   UNK     0      -0.457   1.441   0.000  0.00  0.00           P+0
HETATM    4  O   UNK     0      -1.227   2.775   0.000  0.00  0.00           O+0
HETATM    5  O   UNK     0       0.313   0.107   0.000  0.00  0.00           O-1
HETATM    6  C   UNK     0      -5.781   1.440   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -4.447   0.670   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -3.113   1.440   0.000  0.00  0.00           C+0
HETATM    9  H   UNK     0      -3.677  -0.664   0.000  0.00  0.00           H+0
HETATM   10  O   UNK     0      -5.217  -0.664   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0       0.877   2.211   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       2.211   1.441   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       3.544   2.211   0.000  0.00  0.00           C+0
HETATM   14  N   UNK     0       4.878   1.441   0.000  0.00  0.00           N+1
HETATM   15  C   UNK     0       4.108   0.108   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       6.112   3.053   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       6.212   0.671   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -8.423   1.436   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      -8.423   2.877   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0      -9.756   0.665   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0     -11.089   1.436   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0     -12.422   0.665   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0     -13.755   1.436   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0     -15.088   0.665   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0     -16.421   1.436   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0     -17.754   0.665   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0     -19.087   1.436   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0     -20.420   0.665   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0     -21.753   1.436   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0     -23.086   0.665   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0     -24.419   1.436   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0     -25.752   0.665   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0     -27.085   1.436   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0     -28.418   0.665   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -6.551  -1.434   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0      -6.551  -2.874   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0      -7.884  -0.662   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      -9.217  -1.434   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0     -10.550  -0.662   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0     -11.883  -1.434   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0     -13.216  -0.662   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0     -14.549  -1.434   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0     -15.882  -0.662   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0     -17.215  -1.434   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0     -18.755  -1.434   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0     -20.088  -0.662   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0     -21.421  -1.434   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0     -22.961  -1.434   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0     -24.294  -0.662   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0     -25.627  -1.434   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0     -26.960  -0.662   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0     -28.293  -1.434   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0     -29.627  -0.662   0.000  0.00  0.00           C+0
CONECT    1    6   18                                                       
CONECT    2    3    8                                                       
CONECT    3    2    4    5   11                                             
CONECT    4    3                                                            
CONECT    5    3                                                            
CONECT    6    7    1                                                       
CONECT    7    6    8    9   10                                             
CONECT    8    7    2                                                       
CONECT    9    7                                                            
CONECT   10    7   35                                                       
CONECT   11   12    3                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15   16   17                                             
CONECT   15   14                                                            
CONECT   16   14                                                            
CONECT   17   14                                                            
CONECT   18    1   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33                                                            
CONECT   35   10   36   37                                                  
CONECT   36   35                                                            
CONECT   37   35   38                                                       
CONECT   38   37   39                                                       
CONECT   39   38   40                                                       
CONECT   40   39   41                                                       
CONECT   41   40   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                                                            
MASTER        0    0    0    0    0    0    0    0   53    0  104    0
END

COMPND    HMDB0007973
HETATM    1  C1  UNL     1      -6.252  -2.099   5.865  1.00  0.00           C  
HETATM    2  C2  UNL     1      -5.041  -1.965   6.743  1.00  0.00           C  
HETATM    3  C3  UNL     1      -4.607  -0.521   6.899  1.00  0.00           C  
HETATM    4  C4  UNL     1      -4.272   0.054   5.554  1.00  0.00           C  
HETATM    5  C5  UNL     1      -3.831   1.503   5.644  1.00  0.00           C  
HETATM    6  C6  UNL     1      -2.643   1.699   6.463  1.00  0.00           C  
HETATM    7  C7  UNL     1      -1.525   2.175   6.030  1.00  0.00           C  
HETATM    8  C8  UNL     1      -1.163   2.609   4.715  1.00  0.00           C  
HETATM    9  C9  UNL     1      -2.032   2.541   3.572  1.00  0.00           C  
HETATM   10  C10 UNL     1      -2.493   3.520   2.828  1.00  0.00           C  
HETATM   11  C11 UNL     1      -2.164   4.915   3.081  1.00  0.00           C  
HETATM   12  C12 UNL     1      -1.435   5.473   1.847  1.00  0.00           C  
HETATM   13  C13 UNL     1      -0.168   4.688   1.593  1.00  0.00           C  
HETATM   14  C14 UNL     1       0.591   5.252   0.416  1.00  0.00           C  
HETATM   15  C15 UNL     1       1.864   4.478   0.158  1.00  0.00           C  
HETATM   16  C16 UNL     1       2.670   5.078  -0.984  1.00  0.00           C  
HETATM   17  C17 UNL     1       3.927   4.317  -1.208  1.00  0.00           C  
HETATM   18  C18 UNL     1       3.716   2.925  -1.624  1.00  0.00           C  
HETATM   19  O1  UNL     1       2.557   2.582  -1.988  1.00  0.00           O  
HETATM   20  O2  UNL     1       4.696   1.972  -1.644  1.00  0.00           O  
HETATM   21  C19 UNL     1       4.504   0.672  -2.057  1.00  0.00           C  
HETATM   22  C20 UNL     1       4.456  -0.334  -0.865  1.00  0.00           C  
HETATM   23  O3  UNL     1       3.314   0.072  -0.155  1.00  0.00           O  
HETATM   24  C21 UNL     1       2.809  -0.519   0.979  1.00  0.00           C  
HETATM   25  O4  UNL     1       3.385  -1.502   1.466  1.00  0.00           O  
HETATM   26  C22 UNL     1       1.560   0.112   1.524  1.00  0.00           C  
HETATM   27  C23 UNL     1       0.415  -0.510   0.702  1.00  0.00           C  
HETATM   28  C24 UNL     1       0.363  -1.983   0.895  1.00  0.00           C  
HETATM   29  C25 UNL     1      -0.663  -2.698   0.113  1.00  0.00           C  
HETATM   30  C26 UNL     1      -2.073  -2.270   0.322  1.00  0.00           C  
HETATM   31  C27 UNL     1      -3.001  -3.115  -0.532  1.00  0.00           C  
HETATM   32  C28 UNL     1      -2.690  -3.038  -1.980  1.00  0.00           C  
HETATM   33  C29 UNL     1      -2.780  -1.700  -2.618  1.00  0.00           C  
HETATM   34  C30 UNL     1      -4.175  -1.101  -2.554  1.00  0.00           C  
HETATM   35  C31 UNL     1      -4.114   0.245  -3.259  1.00  0.00           C  
HETATM   36  C32 UNL     1      -3.198   1.224  -2.636  1.00  0.00           C  
HETATM   37  C33 UNL     1      -3.458   1.683  -1.262  1.00  0.00           C  
HETATM   38  C34 UNL     1      -4.660   2.486  -0.954  1.00  0.00           C  
HETATM   39  C35 UNL     1      -6.017   1.955  -1.175  1.00  0.00           C  
HETATM   40  C36 UNL     1      -6.378   0.708  -0.439  1.00  0.00           C  
HETATM   41  C37 UNL     1       5.416   0.113  -3.072  1.00  0.00           C  
HETATM   42  O5  UNL     1       5.011  -1.221  -3.303  1.00  0.00           O  
HETATM   43  P1  UNL     1       6.000  -1.949  -4.463  1.00  0.00           P  
HETATM   44  O6  UNL     1       6.279  -1.028  -5.616  1.00  0.00           O  
HETATM   45  O7  UNL     1       7.497  -2.314  -3.717  1.00  0.00           O1-
HETATM   46  O8  UNL     1       5.357  -3.429  -4.972  1.00  0.00           O  
HETATM   47  C38 UNL     1       5.213  -3.360  -6.350  1.00  0.00           C  
HETATM   48  C39 UNL     1       4.650  -4.612  -6.948  1.00  0.00           C  
HETATM   49  N1  UNL     1       5.444  -5.787  -6.719  1.00  0.00           N1+
HETATM   50  C40 UNL     1       5.054  -6.787  -7.708  1.00  0.00           C  
HETATM   51  C41 UNL     1       6.860  -5.574  -6.739  1.00  0.00           C  
HETATM   52  C42 UNL     1       5.043  -6.333  -5.428  1.00  0.00           C  
HETATM   53  H1  UNL     1      -6.910  -1.214   5.888  1.00  0.00           H  
HETATM   54  H2  UNL     1      -5.996  -2.290   4.791  1.00  0.00           H  
HETATM   55  H3  UNL     1      -6.888  -2.974   6.157  1.00  0.00           H  
HETATM   56  H4  UNL     1      -4.193  -2.482   6.208  1.00  0.00           H  
HETATM   57  H5  UNL     1      -5.259  -2.439   7.714  1.00  0.00           H  
HETATM   58  H6  UNL     1      -5.449   0.022   7.373  1.00  0.00           H  
HETATM   59  H7  UNL     1      -3.758  -0.462   7.612  1.00  0.00           H  
HETATM   60  H8  UNL     1      -5.171  -0.037   4.912  1.00  0.00           H  
HETATM   61  H9  UNL     1      -3.493  -0.587   5.096  1.00  0.00           H  
HETATM   62  H10 UNL     1      -4.683   1.936   6.335  1.00  0.00           H  
HETATM   63  H11 UNL     1      -3.993   2.102   4.765  1.00  0.00           H  
HETATM   64  H12 UNL     1      -2.715   1.407   7.565  1.00  0.00           H  
HETATM   65  H13 UNL     1      -0.722   2.253   6.833  1.00  0.00           H  
HETATM   66  H14 UNL     1      -0.745   3.668   4.786  1.00  0.00           H  
HETATM   67  H15 UNL     1      -0.164   2.079   4.383  1.00  0.00           H  
HETATM   68  H16 UNL     1      -2.370   1.520   3.229  1.00  0.00           H  
HETATM   69  H17 UNL     1      -3.159   3.262   1.973  1.00  0.00           H  
HETATM   70  H18 UNL     1      -3.128   5.515   3.205  1.00  0.00           H  
HETATM   71  H19 UNL     1      -1.570   5.142   3.951  1.00  0.00           H  
HETATM   72  H20 UNL     1      -2.129   5.305   0.973  1.00  0.00           H  
HETATM   73  H21 UNL     1      -1.238   6.538   1.988  1.00  0.00           H  
HETATM   74  H22 UNL     1      -0.428   3.634   1.308  1.00  0.00           H  
HETATM   75  H23 UNL     1       0.462   4.740   2.493  1.00  0.00           H  
HETATM   76  H24 UNL     1       0.793   6.335   0.573  1.00  0.00           H  
HETATM   77  H25 UNL     1      -0.006   5.194  -0.519  1.00  0.00           H  
HETATM   78  H26 UNL     1       1.658   3.423  -0.007  1.00  0.00           H  
HETATM   79  H27 UNL     1       2.497   4.638   1.079  1.00  0.00           H  
HETATM   80  H28 UNL     1       2.802   6.153  -0.861  1.00  0.00           H  
HETATM   81  H29 UNL     1       2.005   4.948  -1.889  1.00  0.00           H  
HETATM   82  H30 UNL     1       4.514   4.855  -2.008  1.00  0.00           H  
HETATM   83  H31 UNL     1       4.536   4.376  -0.263  1.00  0.00           H  
HETATM   84  H32 UNL     1       3.437   0.631  -2.469  1.00  0.00           H  
HETATM   85  H33 UNL     1       4.346  -1.325  -1.356  1.00  0.00           H  
HETATM   86  H34 UNL     1       5.391  -0.277  -0.295  1.00  0.00           H  
HETATM   87  H35 UNL     1       1.436  -0.090   2.605  1.00  0.00           H  
HETATM   88  H36 UNL     1       1.623   1.182   1.351  1.00  0.00           H  
HETATM   89  H37 UNL     1       0.634  -0.204  -0.343  1.00  0.00           H  
HETATM   90  H38 UNL     1      -0.493   0.027   1.011  1.00  0.00           H  
HETATM   91  H39 UNL     1       0.311  -2.193   1.991  1.00  0.00           H  
HETATM   92  H40 UNL     1       1.369  -2.387   0.581  1.00  0.00           H  
HETATM   93  H41 UNL     1      -0.351  -2.702  -0.952  1.00  0.00           H  
HETATM   94  H42 UNL     1      -0.619  -3.786   0.417  1.00  0.00           H  
HETATM   95  H43 UNL     1      -2.346  -2.504   1.378  1.00  0.00           H  
HETATM   96  H44 UNL     1      -2.281  -1.227   0.078  1.00  0.00           H  
HETATM   97  H45 UNL     1      -4.027  -2.701  -0.381  1.00  0.00           H  
HETATM   98  H46 UNL     1      -3.029  -4.140  -0.127  1.00  0.00           H  
HETATM   99  H47 UNL     1      -1.715  -3.495  -2.256  1.00  0.00           H  
HETATM  100  H48 UNL     1      -3.452  -3.692  -2.505  1.00  0.00           H  
HETATM  101  H49 UNL     1      -2.029  -1.003  -2.159  1.00  0.00           H  
HETATM  102  H50 UNL     1      -2.501  -1.754  -3.690  1.00  0.00           H  
HETATM  103  H51 UNL     1      -4.442  -1.054  -1.503  1.00  0.00           H  
HETATM  104  H52 UNL     1      -4.845  -1.757  -3.125  1.00  0.00           H  
HETATM  105  H53 UNL     1      -5.079   0.643  -3.521  1.00  0.00           H  
HETATM  106  H54 UNL     1      -3.615  -0.027  -4.264  1.00  0.00           H  
HETATM  107  H55 UNL     1      -3.264   2.160  -3.296  1.00  0.00           H  
HETATM  108  H56 UNL     1      -2.114   0.933  -2.790  1.00  0.00           H  
HETATM  109  H57 UNL     1      -3.494   0.792  -0.539  1.00  0.00           H  
HETATM  110  H58 UNL     1      -2.558   2.303  -0.959  1.00  0.00           H  
HETATM  111  H59 UNL     1      -4.632   2.847   0.129  1.00  0.00           H  
HETATM  112  H60 UNL     1      -4.619   3.466  -1.559  1.00  0.00           H  
HETATM  113  H61 UNL     1      -6.726   2.758  -0.702  1.00  0.00           H  
HETATM  114  H62 UNL     1      -6.317   1.926  -2.228  1.00  0.00           H  
HETATM  115  H63 UNL     1      -6.589  -0.072  -1.210  1.00  0.00           H  
HETATM  116  H64 UNL     1      -7.335   0.821   0.110  1.00  0.00           H  
HETATM  117  H65 UNL     1      -5.579   0.388   0.278  1.00  0.00           H  
HETATM  118  H66 UNL     1       5.363   0.633  -4.051  1.00  0.00           H  
HETATM  119  H67 UNL     1       6.462   0.086  -2.770  1.00  0.00           H  
HETATM  120  H68 UNL     1       6.096  -3.025  -6.897  1.00  0.00           H  
HETATM  121  H69 UNL     1       4.434  -2.560  -6.521  1.00  0.00           H  
HETATM  122  H70 UNL     1       3.628  -4.839  -6.651  1.00  0.00           H  
HETATM  123  H71 UNL     1       4.603  -4.425  -8.063  1.00  0.00           H  
HETATM  124  H72 UNL     1       5.003  -7.808  -7.253  1.00  0.00           H  
HETATM  125  H73 UNL     1       5.718  -6.837  -8.572  1.00  0.00           H  
HETATM  126  H74 UNL     1       3.996  -6.571  -8.028  1.00  0.00           H  
HETATM  127  H75 UNL     1       7.268  -5.609  -7.754  1.00  0.00           H  
HETATM  128  H76 UNL     1       7.325  -6.430  -6.173  1.00  0.00           H  
HETATM  129  H77 UNL     1       7.106  -4.643  -6.183  1.00  0.00           H  
HETATM  130  H78 UNL     1       5.496  -5.737  -4.617  1.00  0.00           H  
HETATM  131  H79 UNL     1       3.929  -6.321  -5.363  1.00  0.00           H  
HETATM  132  H80 UNL     1       5.387  -7.395  -5.344  1.00  0.00           H  
CONECT    1    2   53   54   55
CONECT    2    3   56   57
CONECT    3    4   58   59
CONECT    4    5   60   61
CONECT    5    6   62   63
CONECT    6    7    7   64
CONECT    7    8   65
CONECT    8    9   66   67
CONECT    9   10   10   68
CONECT   10   11   69
CONECT   11   12   70   71
CONECT   12   13   72   73
CONECT   13   14   74   75
CONECT   14   15   76   77
CONECT   15   16   78   79
CONECT   16   17   80   81
CONECT   17   18   82   83
CONECT   18   19   19   20
CONECT   20   21
CONECT   21   22   41   84
CONECT   22   23   85   86
CONECT   23   24
CONECT   24   25   25   26
CONECT   26   27   87   88
CONECT   27   28   89   90
CONECT   28   29   91   92
CONECT   29   30   93   94
CONECT   30   31   95   96
CONECT   31   32   97   98
CONECT   32   33   99  100
CONECT   33   34  101  102
CONECT   34   35  103  104
CONECT   35   36  105  106
CONECT   36   37  107  108
CONECT   37   38  109  110
CONECT   38   39  111  112
CONECT   39   40  113  114
CONECT   40  115  116  117
CONECT   41   42  118  119
CONECT   42   43
CONECT   43   44   44   45   46
CONECT   46   47
CONECT   47   48  120  121
CONECT   48   49  122  123
CONECT   49   50   51   52
CONECT   50  124  125  126
CONECT   51  127  128  129
CONECT   52  130  131  132
END

HMDB0007973
     RDKit          3D
PC(16:0/18:2(9Z,12Z))
132131  0  0  0  0  0  0  0  0999 V2000
   -6.2520   -2.0990    5.8650 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0413   -1.9647    6.7426 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6065   -0.5212    6.8992 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2724    0.0540    5.5536 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8307    1.5032    5.6439 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6428    1.6989    6.4632 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5252    2.1750    6.0296 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1635    2.6087    4.7151 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0324    2.5412    3.5719 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4931    3.5199    2.8276 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1645    4.9148    3.0806 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4347    5.4734    1.8465 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1684    4.6877    1.5929 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5907    5.2520    0.4158 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8643    4.4779    0.1584 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6698    5.0778   -0.9843 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9267    4.3170   -1.2081 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7155    2.9253   -1.6242 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5571    2.5824   -1.9879 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6961    1.9719   -1.6440 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5044    0.6725   -2.0569 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4559   -0.3338   -0.8647 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3143    0.0724   -0.1547 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8090   -0.5187    0.9786 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3853   -1.5019    1.4658 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5598    0.1124    1.5245 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4145   -0.5101    0.7017 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3631   -1.9831    0.8955 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6626   -2.6975    0.1128 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0735   -2.2697    0.3223 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0008   -3.1150   -0.5319 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6901   -3.0381   -1.9798 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7800   -1.7004   -2.6183 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1747   -1.1007   -2.5544 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1139    0.2446   -3.2594 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1983    1.2241   -2.6364 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4583    1.6831   -1.2615 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6601    2.4865   -0.9543 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0173    1.9551   -1.1745 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3785    0.7082   -0.4390 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4160    0.1126   -3.0715 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0110   -1.2206   -3.3027 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0001   -1.9495   -4.4633 P   0  0  0  0  0  5  0  0  0  0  0  0
    6.2786   -1.0283   -5.6155 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4974   -2.3137   -3.7173 O   0  0  0  0  0  1  0  0  0  0  0  0
    5.3570   -3.4288   -4.9719 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2128   -3.3605   -6.3503 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6499   -4.6122   -6.9477 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4441   -5.7868   -6.7194 N   0  0  0  0  0  4  0  0  0  0  0  0
    5.0537   -6.7867   -7.7080 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  CHG  2  45  -1  49   1
M  END

Synonyms

Value	Source
1-Palmitoyl-2-linoleoyl-GPC	ChEBI
1-Palmitoyl-2-linoleoyl-GPC (16:0/18:2)	ChEBI
1-Palmitoyl-2-linoleoyl-sn-glycero-3-phosphocholine	ChEBI
1-Palmitoyl-2-linoleoyl-sn-glycero-phosphatidylcholine	ChEBI
1-Palmitoyl-2-linoleoyl-sn-glycerophosphatidylcholine	ChEBI
1-Palmitoyl-2-linoleoylphosphatidylcholine	ChEBI
GPC(16:0/18:2)	ChEBI
GPCho 16:0/18:2(9Z,12Z)	ChEBI
GPCho(16:0/18:2(9Z,12Z))	ChEBI
GPCho(16:0/18:2)	ChEBI
GPCho(16:0/18:2omega6)	ChEBI
Lecithin	ChEBI
PC 16:0/18:2(9Z,12Z)	ChEBI
PC(16:0/18:2)	ChEBI
PC(16:0/18:2omega6)	ChEBI
PC(34:2)	ChEBI
Phosphatidylcholine 16:0/18:2(9Z,12Z)	ChEBI
Phosphatidylcholine(16:0/18:2(9Z,12Z))	ChEBI
Phosphatidylcholine(16:0/18:2)	ChEBI
Phosphatidylcholine(16:0/18:2omega6)	ChEBI
Gpcho(34:2)	HMDB
Phosphatidylcholine(34:2)	HMDB
2-Linoleoyl-1-palmitoyl-sn-phosphatidylcholine	HMDB
Palmitoyl-linoleoatephosphatidylcholine	HMDB
PLPC	HMDB
1-Hexadecanoyl-2-(9Z,12Z-octadecadienoyl)-sn-glycero-3-phosphocholine	HMDB
1-Palmitoyl-2-linoleoyl-3-phosphatidylcholine	HMDB
1-Palmitoyl-2-linoleoyl-3-sn-glycerophosphatidylcholine	HMDB
1-Palmitoyl-2-linoleoyl-3-sn-phosphatidylcholine	HMDB
1-Palmitoyl-2-linoleoyl-sn-glycero-3-phosphatidylcholine	HMDB
1-Palmitoyl-2-linoleoyllecithin	HMDB
GPC(16:0/18:2(9Z,12Z))	HMDB
GPC(16:0/18:2n6)	HMDB
GPC(16:0/18:2W6)	HMDB
GPC(34:2)	HMDB
GPCho(16:0/18:2n6)	HMDB
GPCho(16:0/18:2W6)	HMDB
L-alpha-1-Palmitoyl-2-linoleoylphosphatidylcholine	HMDB
L-Α-1-palmitoyl-2-linoleoylphosphatidylcholine	HMDB
PC(16:0/18:2n6)	HMDB
PC(16:0/18:2W6)	HMDB
Phosphatidylcholine(16:0/18:2n6)	HMDB
Phosphatidylcholine(16:0/18:2W6)	HMDB
PC(16:0/18:2(9Z,12Z))	Lipid Annotator, ChEBI

Molecular Formula

C₄₂H₈₀NO₈P

Average Mass

758.0603

Monoisotopic Mass

757.562155053

IUPAC Name

(2-{[(2R)-3-(hexadecanoyloxy)-2-[(9Z,12Z)-octadeca-9,12-dienoyloxy]propyl phosphono]oxy}ethyl)trimethylazanium

Traditional Name

(2-{[(2R)-3-(hexadecanoyloxy)-2-[(9Z,12Z)-octadeca-9,12-dienoyloxy]propyl phosphono]oxy}ethyl)trimethylazanium

CAS Registry Number

Not Available

SMILES

[H][C@@](COC(=O)CCCCCCCCCCCCCCC)(COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCC\C=C/C\C=C/CCCCC

InChI Identifier

InChI=1S/C42H80NO8P/c1-6-8-10-12-14-16-18-20-21-23-25-27-29-31-33-35-42(45)51-40(39-50-52(46,47)49-37-36-43(3,4)5)38-48-41(44)34-32-30-28-26-24-22-19-17-15-13-11-9-7-2/h14,16,20-21,40H,6-13,15,17-19,22-39H2,1-5H3/b16-14-,21-20-/t40-/m1/s1

InChI Key

JLPULHDHAOZNQI-ZTIMHPMXSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as phosphatidylcholines. These are glycerophosphocholines in which the two free -OH are attached to one fatty acid each through an ester linkage.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Glycerophospholipids

Sub Class

Glycerophosphocholines

Direct Parent

Phosphatidylcholines

Alternative Parents

Substituents

Diacylglycero-3-phosphocholine
Phosphocholine
Fatty acid ester
Dialkyl phosphate
Dicarboxylic acid or derivatives
Organic phosphoric acid derivative
Phosphoric acid ester
Alkyl phosphate
Fatty acyl
Quaternary ammonium salt
Tetraalkylammonium salt
Carboxylic acid ester
Carboxylic acid derivative
Organic oxygen compound
Organic nitrogen compound
Carbonyl group
Organooxygen compound
Organonitrogen compound
Organic oxide
Organopnictogen compound
Amine
Organic salt
Hydrocarbon derivative
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

phosphatidylcholine 34:2 (CHEBI:73002 )
Diacylglycerophosphocholines (LMGP01010594 )

Functional Ontology

Not Available

Physical Properties

State

Expected Solid

Predicted Properties

Property	Value	Source
Water Solubility	2.5e-05 g/L	ALOGPS
logP	5.48	ALOGPS
logP	8.28	ChemAxon
logS	-7.5	ALOGPS
pKa (Strongest Acidic)	1.86	ChemAxon
pKa (Strongest Basic)	-6.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	111.19 Å²	ChemAxon
Rotatable Bond Count	40	ChemAxon
Refractivity	227.3 m³·mol⁻¹	ChemAxon
Polarizability	92.66 Å³	ChemAxon
Number of Rings	0	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
LC-MS/MS	LC-MS/MS Spectrum - Orbitrap 30V, negative	splash10-0udl-0000000490-b7304b809294dbb2ea74	2020-07-22	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - Orbitrap 36V, negative	splash10-0006-0000000940-6acae25b185d1a864052	2020-07-22	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - Orbitrap 42V, negative	splash10-0006-0030000910-537e946aca08f069e72b	2020-07-22	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - Orbitrap 48V, negative	splash10-002f-0090000700-ecca901df00a9bff124c	2020-07-22	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - Orbitrap 54V, negative	splash10-004i-0090000200-fa34aef5028ed4787c4c	2020-07-22	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - Orbitrap 60V, negative	splash10-004i-0090000000-d9440bc0e6a9f6cdaf65	2020-07-22	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - Orbitrap 72V, negative	splash10-004i-0090000000-a5231d807bde53ae849a	2020-07-22	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - Orbitrap 90V, negative	splash10-056r-0090000000-23038428933dc1fcc66d	2020-07-22	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - Orbitrap 109V, negative	splash10-056r-0090000000-ccce70356f7c7b18cbbf	2020-07-22	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - Orbitrap 133V, negative	splash10-056r-1090000000-32df8fc00b6e170aa02a	2020-07-22	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - Orbitrap 157V, negative	splash10-004i-7190000000-811ed3f1fe9d51baf806	2020-07-22	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - Orbitrap 193V, negative	splash10-004i-9000000000-4bd8d3812cfdbafe42c7	2020-07-22	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - n/a 53V, negative	splash10-0006-0000000900-aed1ee56f1886685cef5	2020-07-22	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - Orbitrap 22V, negative	splash10-0006-0000000900-f70fecaaa4c193d6952d	2020-07-22	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - Orbitrap 28V, negative	splash10-0006-0000000900-40ddf52a50eed646c5c3	2020-07-22	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - Orbitrap 34V, negative	splash10-0006-0000000900-79413b6bfab2c2699ebb	2020-07-22	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - Orbitrap 40V, negative	splash10-0006-0020000900-30d6507c6252bceda2ab	2020-07-22	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - Orbitrap 46V, negative	splash10-002f-0090000800-e35e5d8e6ef65358f1d7	2020-07-22	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - Orbitrap 53V, negative	splash10-004i-0090000200-d82c61ca09093ce2f75a	2020-07-22	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - Orbitrap 59V, negative	splash10-004i-0090000000-a788f61f6153073cc513	2020-07-22	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - Orbitrap 71V, negative	splash10-056r-0090000000-5242b45696e3aa936e70	2020-07-22	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - Orbitrap 89V, negative	splash10-056r-0090000000-23038428933dc1fcc66d	2020-07-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0a4i-0000000900-73b8731f1bdde398585f	2017-10-04	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0a59-0600000900-37c5a628d36a084e1386	2017-10-04	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-003r-1900231200-522c9f77a95c208b08bc	2017-10-04	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)		2022-08-20	View Spectrum

Biological Properties

Cellular Locations

Extracellular
Membrane

Biospecimen Locations

All Tissues
Blood
Feces
Placenta
Saliva
Urine

Tissue Locations

All Tissues
Placenta

Associated OMIM IDs

114500 (Colorectal cancer)
610247 (Eosinophilic esophagitis)

Human Proteins and Enzymes

Protein ID	Protein Name	Protein Type	Uniprot ID	Species
MMDBp0191730	Acyl-protein thioesterase 1	Enzyme	O75608	Homo sapiens
MMDBp0191731	Group XV phospholipase A2	Unknown	Q8NCC3	Homo sapiens
MMDBp0191732	Calcium-dependent phospholipase A2	Unknown	P39877	Homo sapiens
MMDBp0191733	Group IIF secretory phospholipase A2	Unknown	Q9BZM2	Homo sapiens
MMDBp0191734	Cytosolic phospholipase A2	Unknown	P47712	Homo sapiens
MMDBp0191735	Phospholipase A2	Unknown	P04054	Homo sapiens
MMDBp0191736	Group XIIB secretory phospholipase A2-like protein	Unknown	Q9BX93	Homo sapiens
MMDBp0191737	Group 10 secretory phospholipase A2	Unknown	O15496	Homo sapiens
MMDBp0191739	Group IIE secretory phospholipase A2	Unknown	Q9NZK7	Homo sapiens
MMDBp0191740	Acyl-protein thioesterase 2	Enzyme	O95372	Homo sapiens
MMDBp0191741	Group XIIA secretory phospholipase A2	Unknown	Q9BZM1	Homo sapiens
MMDBp0191742	85/88 kDa calcium-independent phospholipase A2	Unknown	O60733	Homo sapiens
MMDBp0191743	Phosphatidylcholine-sterol acyltransferase	Enzyme	P04180	Homo sapiens
MMDBp0191744	Eosinophil lysophospholipase	Enzyme	Q05315	Homo sapiens
MMDBp0191745	Phospholipase A2, membrane associated	Unknown	P14555	Homo sapiens
MMDBp0191746	Group IID secretory phospholipase A2	Unknown	Q9UNK4	Homo sapiens
MMDBp0191753	Phospholipase D2	Enzyme	O14939	Homo sapiens
MMDBp0191754	Phosphatidylethanolamine N-methyltransferase	Unknown	Q9UBM1	Homo sapiens
MMDBp0191755	Phospholipase D1	Unknown	Q13393	Homo sapiens
MMDBp0192178	Cytosolic phospholipase A2 gamma	Unknown	Q9UP65	Homo sapiens
MMDBp0192181	Group 3 secretory phospholipase A2	Unknown	Q9NZ20	Homo sapiens
MMDBp0192187	D-beta-hydroxybutyrate dehydrogenase, mitochondrial	Unknown	Q02338	Homo sapiens
MMDBp0192368	Choline-phosphate cytidylyltransferase B	Enzyme	Q9Y5K3	Homo sapiens
MMDBp0192379	Choline-phosphate cytidylyltransferase A	Enzyme	P49585	Homo sapiens
MMDBp0192391	Phosphatidylcholine:ceramide cholinephosphotransferase 2	Enzyme	Q8NHU3	Homo sapiens
MMDBp0192395	Phosphatidylcholine:ceramide cholinephosphotransferase 1	Enzyme	Q86VZ5	Homo sapiens
MMDBp0192398	Choline kinase alpha	Enzyme	P35790	Homo sapiens
MMDBp0192735	Probable phospholipid-transporting ATPase IG	Unknown	Q8NB49	Homo sapiens
MMDBp0192736	Probable phospholipid-transporting ATPase IH	Unknown	P98196	Homo sapiens
MMDBp0192769	Probable phospholipid-transporting ATPase VA	Unknown	O60312	Homo sapiens
MMDBp0192790	Probable phospholipid-transporting ATPase IC	Unknown	O43520	Homo sapiens
MMDBp0192817	Probable phospholipid-transporting ATPase IIA	Unknown	O75110	Homo sapiens
MMDBp0192834	Probable phospholipid-transporting ATPase VD	Unknown	Q9P241	Homo sapiens
MMDBp0192842	Probable phospholipid-transporting ATPase IB	Unknown	Q9NTI2	Homo sapiens
MMDBp0192939	Probable phospholipid-transporting ATPase IA	Unknown	Q9Y2Q0	Homo sapiens
MMDBp0193026	Probable phospholipid-transporting ATPase IM	Unknown	Q8TF62	Homo sapiens
MMDBp0193046	Probable phospholipid-transporting ATPase IF	Unknown	Q9Y2G3	Homo sapiens
MMDBp0193050	Probable phospholipid-transporting ATPase IK	Unknown	O60423	Homo sapiens
MMDBp0193193	Phosphatidylinositol transfer protein beta isoform	Unknown	P48739	Homo sapiens
MMDBp0193318	Multidrug resistance protein 3	Transporter	P21439	Homo sapiens
MMDBp0193325	Lecithin retinol acyltransferase	Enzyme	O95237	Homo sapiens
MMDBp0193358	Phospholipid scramblase 1	Unknown	O15162	Homo sapiens
MMDBp0193448	Phosphatidylserine synthase 1	Enzyme	P48651	Homo sapiens
MMDBp0193566	Phosphatidylinositol transfer protein alpha isoform	Unknown	Q00169	Homo sapiens
MMDBp0193576	Phospholipid transfer protein	Unknown	P55058	Homo sapiens
MMDBp0193702	Cholinephosphotransferase 1	Unknown	Q8WUD6	Homo sapiens
MMDBp0193807	2-acylglycerol O-acyltransferase 2	Enzyme	Q3SYC2	Homo sapiens
MMDBp0193913	Choline/ethanolaminephosphotransferase 1	Unknown	Q9Y6K0	Homo sapiens
MMDBp0193977	1-phosphatidylinositol 4,5-bisphosphate phosphodiesterase delta-3	Unknown	Q8N3E9	Homo sapiens
MMDBp0194083	Lysophospholipid acyltransferase 5	Enzyme	Q6P1A2	Homo sapiens
MMDBp0194084	Putative inactive group IIC secretory phospholipase A2	Unknown	Q5R387	Homo sapiens
MMDBp0194085	Lysophosphatidylcholine acyltransferase 1	Unknown	Q8NF37	Homo sapiens
MMDBp0194086	Lysophosphatidylcholine acyltransferase 2	Enzyme	Q7L5N7	Homo sapiens
MMDBp0194087	Phospholipase D3	Enzyme	Q8IV08	Homo sapiens
MMDBp0194088	Phospholipase D4	Enzyme	Q96BZ4	Homo sapiens
MMDBp0194089	Phosphatidylcholine transfer protein	Unknown	Q9UKL6	Homo sapiens
MMDBp0194090	Phospholipid scramblase 2	Unknown	Q9NRY7	Homo sapiens
MMDBp0194091	Phospholipid scramblase 3	Unknown	Q9NRY6	Homo sapiens
MMDBp0194092	Phospholipid scramblase 4	Unknown	Q9NRQ2	Homo sapiens
MMDBp0194093	Phospholipid scramblase family member 5	Unknown	A0PG75	Homo sapiens
MMDBp0194094	Probable phospholipid-transporting ATPase VB	Unknown	O94823	Homo sapiens
MMDBp0194095	Probable phospholipid-transporting ATPase ID	Unknown	P98198	Homo sapiens
MMDBp0194097	Phospholipase B1, membrane-associated	Unknown	Q6P1J6	Homo sapiens
MMDBp0194100	Phosphatidylethanolamine-binding protein 1	Enzyme	P30086	Homo sapiens
MMDBp0194101	Phosphatidylethanolamine-binding protein 4	Enzyme	Q96S96	Homo sapiens
MMDBp0194130	Membrane-associated phosphatidylinositol transfer protein 1	Unknown	O00562	Homo sapiens
MMDBp0194131	Membrane-associated phosphatidylinositol transfer protein 2	Unknown	Q9BZ72	Homo sapiens
MMDBp0194132	Membrane-associated phosphatidylinositol transfer protein 3	Unknown	Q9BZ71	Homo sapiens
MMDBp0194634	Cytosolic phospholipase A2 delta	Unknown	Q86XP0	Homo sapiens
MMDBp0194635	Cytosolic phospholipase A2 epsilon	Unknown	Q3MJ16	Homo sapiens
MMDBp0194636	Cytosolic phospholipase A2 zeta	Unknown	Q68DD2	Homo sapiens
MMDBp0195076	ADP-ribosylation factor GTPase-activating protein 1	Unknown	Q8N6T3	Homo sapiens
MMDBp0195865	Cytosolic phospholipase A2 beta	Unknown	P0C869	Homo sapiens
MMDBp0196031	Phospholipase D1 variant	Enzyme	Q59EA4	Homo sapiens
MMDBp0196234	Phospholipase D6	Enzyme	Q8N2A8	Homo sapiens
MMDBp0196265	Neuropathy target esterase	Enzyme	Q8IY17	Homo sapiens
MMDBp0196502	Apolipoprotein A-V	Unknown	Q6Q788	Homo sapiens
MMDBp0196503	Uteroglobin	Unknown	P11684	Homo sapiens

Human Pathways

Pathways

Name	SMPDB/PathBank

Metabolic Reactions

Reactions

Reaction ID	Precursor	Product	Enzyme	Reaction Type	Data Source	Reference

Health Effects and Bioactivity

Health Outcome/Bioactivity	Metabolite Response/Effect	Evidence Type	Host and Biospecimen	Data Source	Reference
Obesity	Decreased	Association	Human Urine	HMDB	26910390
Obesity		Association	Human Blood	HMDB	Metabolomics reveals determinants of weight loss during lifestyle intervention in obese children
Obesity		Association	Human Blood	HMDB	Metabolomics reveals determinants of weight loss during lifestyle intervention in obese children

Microbial Sources

Superkingdom/Kingdom	Phylum	Total species	Hosts and Body Sites	Microbial Links
Bacteria	Bacteroidetes	2	Human ; Human vaginal fluid	Indirect association between microbiota composition and metabolites measured in host biospecimen
Eukaryota/Fungi	Ascomycota	1	Human feces; Human saliva	Unknown

Exposure Sources

Source Type	Source Sub-type	Species	Data Source	Reference
Animal		Haliotis	FooDB	Manually Annotated
Animal		Strombidae	FooDB	Manually Annotated
Animal		Clupea harengus harengus	FooDB	Manually Annotated
Animal		Undaria pinnatifida	FooDB	Manually Annotated
Animal		Peprilus triacanthus	FooDB	Manually Annotated
Animal		Rhodophyta	FooDB	Manually Annotated
Animal	Milk	Bos taurus	FooDB	30994344
Animal		Myoxocephalus	FooDB	Manually Annotated
Animal	Milk	Bos taurus	FooDB	30994344
Animal	Milk	Bos taurus	FooDB	30994344
Animal		Eucheuma	FooDB	Manually Annotated
Animal		Saccharina japonica	FooDB	Manually Annotated
Animal	Milk	Bos taurus	FooDB	30994344
Animal		Spirulina	FooDB	Manually Annotated
Animal		Lota lota	FooDB	Manually Annotated
Animal		Porphyra umbilicalis	FooDB	Manually Annotated
Animal		Chondrus crispus	FooDB	Manually Annotated
Animal		Laminaria	FooDB	Manually Annotated
Plant		Malpighia emarginata	FooDB	Manually Annotated
Plant		Physalis	FooDB	Manually Annotated
Plant		Brassica oleracea var. sabauda	FooDB	Manually Annotated
Plant		Thelesperma	FooDB	Manually Annotated
Plant		Brassica napus	FooDB	Manually Annotated
Plant		Levisticum officinale	FooDB	Manually Annotated
Plant		Asparagus officinalis	FooDB	Manually Annotated
Plant		Chamerion angustifolium	FooDB	Manually Annotated
Plant		Vaccinium elliottii	FooDB	Manually Annotated
Plant		Matricaria recutita	FooDB	Manually Annotated
Plant		Citrus aurantiifolia	FooDB	Manually Annotated
Plant		Ziziphus zizyphus	FooDB	Manually Annotated
Plant		Lactuca sativa	FooDB	Manually Annotated
Plant		Pimpinella anisum	FooDB	Manually Annotated
Plant		Artemisia dracunculus	FooDB	Manually Annotated
Plant		Dimocarpus longan	FooDB	Manually Annotated
Plant		Eragrostis tef	FooDB	Manually Annotated
Plant		Salvia hispanica	FooDB	Manually Annotated
Plant		Pistacia vera	FooDB	Manually Annotated
Plant		Cynara cardunculus	FooDB	Manually Annotated
Plant		Vitellaria paradoxa	FooDB	Manually Annotated
Plant		Pangium edule	FooDB	Manually Annotated
Plant		Allium	FooDB	Manually Annotated
Plant		Brassica oleracea var. viridis	FooDB	Manually Annotated
Plant		Malus pumila	FooDB	Manually Annotated
Plant		Punica granatum	FooDB	Manually Annotated
Plant		Agave	FooDB	Manually Annotated
Plant		Hedysarum alpinum	FooDB	Manually Annotated
Plant		Diospyros	FooDB	Manually Annotated
Plant		Vigna aconitifolia	FooDB	Manually Annotated
Plant		Amaranthus	FooDB	Manually Annotated
Plant		Mammea americana	FooDB	Manually Annotated
Plant		Gossypium	FooDB	Manually Annotated
Plant		Brassica alboglabra	FooDB	Manually Annotated
Plant		Apium graveolens var. dulce	FooDB	Manually Annotated
Plant		Beta vulgaris	FooDB	Manually Annotated
Plant		Annona squamosa	FooDB	Manually Annotated
Plant			FooDB	Manually Annotated
Plant		Vitis	FooDB	Manually Annotated
Plant		Xanthosoma sagittifolium	FooDB	Manually Annotated
Plant		Basella alba	FooDB	Manually Annotated
Plant		Capsicum baccatum var. baccatum	FooDB	Manually Annotated
Plant		Citrus latifolia	FooDB	Manually Annotated
Plant		Cucumis sativus	FooDB	Manually Annotated
Plant		Carya illinoinensis	FooDB	Manually Annotated
Plant		Byrsonima crassifolia	FooDB	Manually Annotated
Plant		Capsicum pubescens	FooDB	Manually Annotated
Plant		Crateva religiosa	FooDB	Manually Annotated
Plant		Vitis aestivalis	FooDB	Manually Annotated
Plant		Eugenia javanica	FooDB	Manually Annotated
Plant			FooDB	Manually Annotated
Plant		Ribes rubrum	FooDB	Manually Annotated
Plant		Mentha arvensis	FooDB	Manually Annotated
Plant		Brassica rapa var. chinensis	FooDB	Manually Annotated
Plant		Cinnamomum aromaticum	FooDB	Manually Annotated
Plant		Vaccinium stamineum	FooDB	Manually Annotated
Plant		Pastinaca sativa	FooDB	Manually Annotated
Plant		Portulaca oleracea	FooDB	Manually Annotated
Plant		Ipomoea batatas	FooDB	Manually Annotated
Plant		Solanum lycopersicum var. cerasiforme	FooDB	Manually Annotated
Plant		Cucurbita maxima	FooDB	Manually Annotated
Plant		Chenopodium album	FooDB	Manually Annotated
Plant		Psophocarpus tetragonolobus	FooDB	Manually Annotated
Plant		Allium ampeloprasum	FooDB	Manually Annotated
Plant		Brassica oleracea	FooDB	Manually Annotated
Plant		Sechium edule	FooDB	Manually Annotated
Plant		Grataegosorbus mitschurinii	FooDB	Manually Annotated
Plant		Lactuca sativa l. var. longifolia	FooDB	Manually Annotated
Plant		Origanum x majoricum	FooDB	Manually Annotated
Plant		Diospyros virginiana	FooDB	Manually Annotated
Plant		Rubus x loganobaccus	FooDB	Manually Annotated
Plant		Tragopogon porrifolius	FooDB	Manually Annotated
Plant		Taraxacum officinale	FooDB	Manually Annotated
Plant		Rumex	FooDB	Manually Annotated
Plant		Allium ascalonicum	FooDB	Manually Annotated
Plant		Curcuma longa	FooDB	Manually Annotated
Plant		Rubus chamaemorus	FooDB	Manually Annotated
Plant		Amelanchier alnifolia	FooDB	Manually Annotated
Plant		Citrullus lanatus var. fistulosus	FooDB	Manually Annotated
Plant		Ananas comosus	FooDB	Manually Annotated
Plant		Persea americana	FooDB	Manually Annotated
Plant		Elettaria cardamomum	FooDB	Manually Annotated
Plant		Eugenia uniflora	FooDB	Manually Annotated
Plant		Annona reticulata	FooDB	Manually Annotated
Plant		Sesbania bispinosa	FooDB	Manually Annotated
Plant		Chenopodium quinoa	FooDB	Manually Annotated
Plant		Cichorium intybus	FooDB	Manually Annotated
Plant		Brassica oleracea var. botrytis	FooDB	Manually Annotated
Plant		Ribes x nidigrolaria	FooDB	Manually Annotated
Plant		Garcinia mangostana	FooDB	Manually Annotated
Plant		Cucumis melo	FooDB	Manually Annotated
Plant		Lathyrus sativus	FooDB	Manually Annotated
Plant		Dioscorea pentaphylla	FooDB	Manually Annotated
Plant		Allium tuberosum	FooDB	Manually Annotated
Plant		Corchorus olitorius	FooDB	Manually Annotated
Plant		Juglans nigra	FooDB	Manually Annotated
Plant		Gaylussacia baccata	FooDB	Manually Annotated
Plant		Petasites japonicus	FooDB	Manually Annotated
Plant		Prunus tomentosa	FooDB	Manually Annotated
Plant		Cinnamomum verum	FooDB	Manually Annotated
Plant		Glycine max	FooDB	Manually Annotated
Plant		Mentha x piperita	FooDB	Manually Annotated
Plant		Ocimum basilicum	FooDB	Manually Annotated
Plant		Maranta arundinacea	FooDB	Manually Annotated
Plant		Matteuccia struthiopteris	FooDB	Manually Annotated
Plant		Cucurbita moschata	FooDB	Manually Annotated
Plant		Macadamia	FooDB	Manually Annotated
Plant		Tilia	FooDB	Manually Annotated
Plant		Citrus limon	FooDB	Manually Annotated
Plant		Vaccinium myrtilloides	FooDB	Manually Annotated
Plant		Capsicum annuum var. annuum	FooDB	Manually Annotated
Plant		Apium graveolens var. rapaceum	FooDB	Manually Annotated
Plant		Papaver	FooDB	Manually Annotated
Plant		Rosa	FooDB	Manually Annotated
Plant		Brassica oleracea var. conica	FooDB	Manually Annotated
Plant		Nelumbo	FooDB	Manually Annotated
Plant		Sesamum orientale	FooDB	Manually Annotated
Plant		Annona cherimola	FooDB	Manually Annotated
Plant		Brassica rapa var. pekinensis	FooDB	Manually Annotated
Plant		Lippia graveolens	FooDB	Manually Annotated
Plant		Brassica rapa	FooDB	Manually Annotated
Plant		Prunus	FooDB	Manually Annotated
Plant		Capparis spinosa	FooDB	Manually Annotated
Plant		Citrus sinensis	FooDB	Manually Annotated
Plant		Lens culinaris	FooDB	Manually Annotated
Plant		Vaccinium deliciosum	FooDB	Manually Annotated
Plant		Phaseolus lunatus	FooDB	Manually Annotated
Plant		Artocarpus heterophyllus	FooDB	Manually Annotated
Plant		Prunus virginiana	FooDB	Manually Annotated
Plant		Musa acuminata	FooDB	Manually Annotated
Plant		Citrullus lanatus	FooDB	Manually Annotated
Plant		Macadamia tetraphylla	FooDB	Manually Annotated
Plant		Vigna unguiculata ssp. unguiculata	FooDB	Manually Annotated
Plant		Linum usitatissimum	FooDB	Manually Annotated
Plant		Lagenaria siceraria	FooDB	Manually Annotated
Plant		Prunus domestica	FooDB	Manually Annotated
Plant		Prunus armeniaca	FooDB	Manually Annotated
Plant		Carum carvi	FooDB	Manually Annotated
Plant		Allium schoenoprasum	FooDB	Manually Annotated
Plant		Carissa macrocarpa	FooDB	Manually Annotated
Plant		Citrus reticulata	FooDB	Manually Annotated
Plant		Phyllostachys edulis	FooDB	Manually Annotated
Plant		Satureja hortensis	FooDB	Manually Annotated
Plant		Averrhoa carambola	FooDB	Manually Annotated
Plant		Brassica rapa var. rapa	FooDB	Manually Annotated
Plant		Sorbus aucuparia	FooDB	Manually Annotated
Plant		Anethum graveolens	FooDB	Manually Annotated
Plant		Coriandrum sativum	FooDB	Manually Annotated
Plant		Nelumbo nucifera	FooDB	Manually Annotated
Plant		Bertholletia excelsa	FooDB	Manually Annotated
Plant		Brassica oleracea var. costata	FooDB	Manually Annotated
Plant		Panax	FooDB	Manually Annotated
Plant		Ceratonia siliqua	FooDB	Manually Annotated
Plant		Cymbopogon citratus	FooDB	Manually Annotated
Plant		Luffa aegyptiaca	FooDB	Manually Annotated
Plant		Rubus occidentalis	FooDB	Manually Annotated
Plant		Vigna umbellata	FooDB	Manually Annotated
Plant		Carthamus tinctorius	FooDB	Manually Annotated
Plant		Cicer arietinum	FooDB	Manually Annotated
Plant		Allium fistulosum	FooDB	Manually Annotated
Plant		Anacardium occidentale	FooDB	Manually Annotated
Plant		Capsicum	FooDB	Manually Annotated
Plant		Lupinus	FooDB	Manually Annotated
Plant		Tilia cordata	FooDB	Manually Annotated
Plant		Vaccinium alaskaense	FooDB	Manually Annotated
Plant		Prunus persica var. nucipersica	FooDB	Manually Annotated
Plant		Durio zibethinus	FooDB	Manually Annotated
Plant		Eriobotrya japonica	FooDB	Manually Annotated
Plant		Camellia sinensis	FooDB	Manually Annotated
Plant		Brassica napus var. pabularia	FooDB	Manually Annotated
Plant		Ribes glandulosum	FooDB	Manually Annotated
Plant		Diospyros kaki	FooDB	Manually Annotated
Plant		Oenothera biennis	FooDB	Manually Annotated
Plant		Verbena officinalis	FooDB	Manually Annotated
Plant		Virola surinamensis	FooDB	Manually Annotated
Plant		Solanum lycopersicum var. lycopersicum	FooDB	Manually Annotated
Plant		Vaccinium oxycoccos	FooDB	Manually Annotated
Plant		Theobroma cacao	FooDB	Manually Annotated
Plant		Phaseolus vulgaris	FooDB	Manually Annotated
Plant		Rumex acetosa	FooDB	Manually Annotated
Plant		Daucus carota ssp. sativus	FooDB	Manually Annotated
Plant		Vaccinium parvifolium	FooDB	Manually Annotated
Plant		Aloysia triphylla	FooDB	Manually Annotated
Plant		Pyrus pyrifolia	FooDB	Manually Annotated
Plant		Capsicum chinense	FooDB	Manually Annotated
Plant		Brassica oleracea var. capitata	FooDB	Manually Annotated
Plant		Vaccinium myrtillus	FooDB	Manually Annotated
Plant		Syzygium aromaticum	FooDB	Manually Annotated
Plant		Vicia faba	FooDB	Manually Annotated
Plant		Vaccinium reticulatum	FooDB	Manually Annotated
Plant		Solanum quitoense	FooDB	Manually Annotated
Plant		Ginkgo biloba	FooDB	Manually Annotated
Plant		Theobroma grandiflorum	FooDB	Manually Annotated
Plant		Satureja montana	FooDB	Manually Annotated
Plant		Vigna unguiculata ssp. cylindrica	FooDB	Manually Annotated
Plant		Flammulina velutipes	FooDB	Manually Annotated
Plant			FooDB	Manually Annotated
Plant		Citrus japonica	FooDB	Manually Annotated
Plant		Prunus avium	FooDB	Manually Annotated
Plant		Perideridia oregana	FooDB	Manually Annotated
Plant		Vaccinium arboreum	FooDB	Manually Annotated
Plant		Pouteria sapota	FooDB	Manually Annotated
Plant		Wasabia japonica	FooDB	Manually Annotated
Plant		Origanum onites	FooDB	Manually Annotated
Plant		Vitis vinifera	FooDB	Manually Annotated
Plant		Piper nigrum	FooDB	Manually Annotated
Plant		Capsicum annuum	FooDB	Manually Annotated
Plant		Origanum vulgare	FooDB	Manually Annotated
Plant		Viburnum edule	FooDB	Manually Annotated
Plant		Dioscorea	FooDB	Manually Annotated
Plant		Vaccinium uliginosum	FooDB	Manually Annotated
Plant		Momordica charantia	FooDB	Manually Annotated
Plant		Brassica oleracea var. italica	FooDB	Manually Annotated
Plant		Rubus ursinus x idaeus	FooDB	Manually Annotated
Plant		Castanea	FooDB	Manually Annotated
Plant		Pleurotus ostreatus	FooDB	Manually Annotated
Plant		Cirsium	FooDB	Manually Annotated
Plant		Solanum melongena	FooDB	Manually Annotated
Plant		Raphanus sativus var. sativus	FooDB	Manually Annotated
Plant		Prunus persica var. persica	FooDB	Manually Annotated
Plant		Opuntia	FooDB	Manually Annotated
Plant		Colocasia esculenta	FooDB	Manually Annotated
Plant		Anthriscus cerefolium	FooDB	Manually Annotated
Plant		Nuphar lutea	FooDB	Manually Annotated
Plant		Pachyrhizus erosus	FooDB	Manually Annotated
Plant		Lupinus albus	FooDB	Manually Annotated
Plant		Myristica fragrans	FooDB	Manually Annotated
Plant		Cichorium endivia	FooDB	Manually Annotated
Plant		Elaeis	FooDB	Manually Annotated
Plant		Ribes uva-crispa	FooDB	Manually Annotated
Plant		Raphanus sativus var. niger	FooDB	Manually Annotated
Plant		Apium graveolens	FooDB	Manually Annotated
Plant		Feijoa sellowiana	FooDB	Manually Annotated
Plant		Dysphania ambrosioides	FooDB	Manually Annotated
Plant		Cinnamomum	FooDB	Manually Annotated
Plant		Photinia melanocarpa	FooDB	Manually Annotated
Plant		Rheum rhabarbarum	FooDB	Manually Annotated
Plant		Vaccinium	FooDB	Manually Annotated
Plant		Lablab purpureus	FooDB	Manually Annotated
Plant		Salvia officinalis	FooDB	Manually Annotated
Plant		Crocus sativus	FooDB	Manually Annotated
Plant		Citrus maxima	FooDB	Manually Annotated
Plant		Syzygium jambos	FooDB	Manually Annotated
Plant		Salix pulchra	FooDB	Manually Annotated
Plant		Castanea sativa	FooDB	Manually Annotated
Plant		Cydonia oblonga	FooDB	Manually Annotated
Plant		Annona muricata	FooDB	Manually Annotated
Plant		Fagus	FooDB	Manually Annotated
Plant		Cucurbita	FooDB	Manually Annotated
Plant		Opuntia cochenillifera	FooDB	Manually Annotated
Plant		Vaccinium ovatum	FooDB	Manually Annotated
Plant		Cocos nucifera	FooDB	Manually Annotated
Plant		Thymus pulegioides	FooDB	Manually Annotated
Plant		Phaseolus coccineus	FooDB	Manually Annotated
Plant		Mespilus germanica	FooDB	Manually Annotated
Plant		Tamarindus indica	FooDB	Manually Annotated
Plant		Brassica rapa var. perviridis	FooDB	Manually Annotated
Plant		Cucurbita pepo var. cylindrica	FooDB	Manually Annotated
Plant		Mentha aquatica	FooDB	Manually Annotated
Plant		Salvia elegans	FooDB	Manually Annotated
Plant		Mentha	FooDB	Manually Annotated
Plant		Sagittaria latifolia	FooDB	Manually Annotated
Plant		Olea europaea	FooDB	Manually Annotated
Plant		Sambucus	FooDB	Manually Annotated
Plant		Pinus	FooDB	Manually Annotated
Plant		Syzygium cumini	FooDB	Manually Annotated
Plant		Psidium guajava	FooDB	Manually Annotated
Plant		Tilia tomentosa	FooDB	Manually Annotated
Plant		Solanum tuberosum	FooDB	Manually Annotated
Plant		Typha angustifolia	FooDB	Manually Annotated
Plant		Empetrum nigrum	FooDB	Manually Annotated
Plant		Myrica rubra	FooDB	Manually Annotated
Plant		Valerianella locusta	FooDB	Manually Annotated
Plant		Daucus carota	FooDB	Manually Annotated
Plant		Vaccinium vitis-idaea	FooDB	Manually Annotated
Plant		Vaccinium angustifolium x vaccinium corymbosum	FooDB	Manually Annotated
Plant		Sisymbrium	FooDB	Manually Annotated
Plant		Vanilla	FooDB	Manually Annotated
Plant		Carya	FooDB	Manually Annotated
Plant		Brassica oleracea l. var. capitata l. f. alba dc.	FooDB	Manually Annotated
Plant		Physalis philadelphica var. immaculata	FooDB	Manually Annotated
Plant		Hyssopus officinalis	FooDB	Manually Annotated
Plant		Borago officinalis	FooDB	Manually Annotated
Plant		Raphanus sativus	FooDB	Manually Annotated
Plant		Prunus dulcis	FooDB	Manually Annotated
Plant		Manihot esculenta	FooDB	Manually Annotated
Plant		Beta vulgaris ssp. cicla	FooDB	Manually Annotated
Plant		Scorzonera hispanica	FooDB	Manually Annotated
Plant		Vigna radiata	FooDB	Manually Annotated
Plant		Angelica keiskei	FooDB	Manually Annotated
Plant		Vigna unguiculata ssp. sesquipedalis	FooDB	Manually Annotated
Plant		Ipomoea aquatica	FooDB	Manually Annotated
Plant		Musa x paradisiaca	FooDB	Manually Annotated
Plant		Cuminum cyminum	FooDB	Manually Annotated
Plant		Rubus spectabilis	FooDB	Manually Annotated
Plant		Allium sativum	FooDB	Manually Annotated
Plant		Cantharellus cibarius	FooDB	Manually Annotated
Plant		Sinapis alba	FooDB	Manually Annotated
Plant		Fragaria x ananassa	FooDB	Manually Annotated
Plant		Rubus idaeus	FooDB	Manually Annotated
Plant		Arachis hypogaea	FooDB	Manually Annotated
Plant		Pyrus communis	FooDB	Manually Annotated
Plant		Brassica ruvo	FooDB	Manually Annotated
Plant		Apium graveolens var. secalinum	FooDB	Manually Annotated
Plant		Morus nigra	FooDB	Manually Annotated
Plant		Abelmoschus esculentus	FooDB	Manually Annotated
Plant		Moringa oleifera	FooDB	Manually Annotated
Plant		Solanum lycopersicum	FooDB	Manually Annotated
Plant		Pinus edulis	FooDB	Manually Annotated
Plant		Passiflora edulis	FooDB	Manually Annotated
Plant		Opuntia macrorhiza	FooDB	Manually Annotated
Plant		Vigna angularis	FooDB	Manually Annotated
Plant		Manilkara zapota	FooDB	Manually Annotated
Plant		Cucurbita pepo var. clypeata	FooDB	Manually Annotated
Plant		Mentha spicata	FooDB	Manually Annotated
Plant		Allium cepa	FooDB	Manually Annotated
Plant		Corylus	FooDB	Manually Annotated
Plant		Malus	FooDB	Manually Annotated
Plant		Sambucus nigra	FooDB	Manually Annotated
Plant		Helianthus annuus	FooDB	Manually Annotated
Plant		Juglans	FooDB	Manually Annotated
Plant		Ribes nigrum	FooDB	Manually Annotated
Plant		Mangifera indica	FooDB	Manually Annotated
Plant		Petroselinum crispum	FooDB	Manually Annotated
Plant		Zingiber officinale	FooDB	Manually Annotated
Plant		Illicium verum	FooDB	Manually Annotated
Plant		Pisum sativum	FooDB	Manually Annotated
Plant		Chamaemelum nobile	FooDB	Manually Annotated
Plant			FooDB	Manually Annotated
Plant		Laurus nobilis	FooDB	Manually Annotated
Plant		Auricularia auricula-judae	FooDB	Manually Annotated
Plant		Attalea speciosa	FooDB	Manually Annotated
Plant		Juglans ailanthifolia	FooDB	Manually Annotated
Plant		Melissa officinalis	FooDB	Manually Annotated
Plant		Hippophae rhamnoides	FooDB	Manually Annotated
Plant		Polygonum alpinum	FooDB	Manually Annotated
Plant		Brassica juncea	FooDB	Manually Annotated
Plant		Pediomelum esculentum	FooDB	Manually Annotated
Plant		Auricularia polytricha	FooDB	Manually Annotated
Plant		Spinacia oleracea	FooDB	Manually Annotated
Plant		Camellia oleifera	FooDB	Manually Annotated
Plant		Vaccinium corymbosum	FooDB	Manually Annotated
Plant		Chrysanthemum coronarium	FooDB	Manually Annotated
Plant		Eleocharis dulcis	FooDB	Manually Annotated
Plant		Thymus vulgaris	FooDB	Manually Annotated
Plant		Actinidia chinensis	FooDB	Manually Annotated
Plant		Carica papaya	FooDB	Manually Annotated
Plant		Rubus arcticus	FooDB	Manually Annotated
Plant		Pimenta dioica	FooDB	Manually Annotated
Plant		Medicago sativa	FooDB	Manually Annotated
Plant		Agaricus bisporus	FooDB	Manually Annotated
Plant		Cajanus cajan	FooDB	Manually Annotated
Plant		Vigna mungo	FooDB	Manually Annotated
Plant		Rumex articus	FooDB	Manually Annotated
Plant		Origanum majorana	FooDB	Manually Annotated
Plant		Armoracia rusticana	FooDB	Manually Annotated
Plant		Hibiscus sabdariffa	FooDB	Manually Annotated
Plant		Benincasa hispida	FooDB	Manually Annotated
Plant		Prunus persica	FooDB	Manually Annotated
Plant		Canarium ovatum	FooDB	Manually Annotated
Plant		Ribes aureum var. villosum	FooDB	Manually Annotated
Plant		Cucurbita pepo var. cylindrica	FooDB	Manually Annotated
Plant		Brassica oleracea var. gemmifera	FooDB	Manually Annotated
Plant		Foeniculum vulgare	FooDB	Manually Annotated
Plant		Phoenix dactylifera	FooDB	Manually Annotated
Plant		Arctium lappa	FooDB	Manually Annotated
Plant		Vaccinium macrocarpon	FooDB	Manually Annotated
Plant		Brassica oleracea var. gongylodes	FooDB	Manually Annotated
Plant		Juglans cinerea	FooDB	Manually Annotated
Plant		Eruca vesicaria ssp. sativa	FooDB	Manually Annotated
Plant			FooDB	Manually Annotated
Plant		Prunus cerasus	FooDB	Manually Annotated
Plant		Artocarpus altilis	FooDB	Manually Annotated
Plant		Rosmarinus officinalis	FooDB	Manually Annotated
Plant		Metroxylon sagu	FooDB	Manually Annotated
Plant		Citrus x paradisi	FooDB	Manually Annotated
Plant		Vigna unguiculata	FooDB	Manually Annotated
Plant		Cynara scolymus	FooDB	Manually Annotated
Plant		Cyathea	FooDB	Manually Annotated
Plant		Vitis rotundifolia	FooDB	Manually Annotated
Plant		Brosimum alicastrum	FooDB	Manually Annotated
Plant		Ficus carica	FooDB	Manually Annotated
Plant		Lentinus edodes	FooDB	Manually Annotated
Plant		Psidium cattleianum	FooDB	Manually Annotated
Plant		Castanea mollissima	FooDB	Manually Annotated
Plant		Beta vulgaris var. rubra	FooDB	Manually Annotated
Plant		Lepidium sativum	FooDB	Manually Annotated
Plant		Morus	FooDB	Manually Annotated
Plant		Vitis labrusca	FooDB	Manually Annotated
Plant		Phytolacca americana	FooDB	Manually Annotated
Plant		Grifola frondosa	FooDB	Manually Annotated
Plant		Helianthus tuberosus	FooDB	Manually Annotated
Plant		Tetragonia tetragonioides	FooDB	Manually Annotated
Plant		Artemisia vulgaris	FooDB	Manually Annotated
Plant		Cucumis metuliferus	FooDB	Manually Annotated
Plant		Myrica	FooDB	Manually Annotated
Plant		Nephelium lappaceum	FooDB	Manually Annotated
Plant		Castanea crenata	FooDB	Manually Annotated
Plant		Corylus avellana	FooDB	Manually Annotated
Plant		Litchi chinensis	FooDB	Manually Annotated
Plant		Juglans regia	FooDB	Manually Annotated
Plant		Vaccinium angustifolium	FooDB	Manually Annotated
Plant			FooDB	Manually Annotated
Plant		Quercus	FooDB	Manually Annotated
Plant		Trigonella foenum-graecum	FooDB	Manually Annotated

Host Biospecimen and Location

Host and Biospecimen	Status	Mean	Std	Min	Max	Units	Age	Sex	Health Condition	Data Source	Reference
Human Urine	Detected and Quantified	2.57	0.24			umol/mmol creatinine	Adolescent (13-18 years old)	Both	Obese	HMDB	26910390
Human Blood	Detected and Quantified	512.414	109.171			uM	Adult (>18 years old)	Female	Pregnancy	HMDB	24704061
Human Urine	Detected and Quantified	0.0047		0.0016	0.024	umol/mmol creatinine	Adult (>18 years old)	Both	Normal	HMDB	24023812
Human Feces	Detected and Quantified	1.04	2.64			nmol/g wet feces	Adult (>18 years old)	Both	Normal	HMDB	27624970
Human Feces	Detected and Quantified	1.26	1.64			nmol/g wet feces	Adult (>18 years old)	Both	Normal	HMDB	27624970
Human Blood	Detected and Quantified	315		269	369	uM	Infant (0-1 year old)		Normal	HMDB	25754623
Human Urine	Detected and Quantified	4.06	0.71			umol/mmol creatinine	Adolescent (13-18 years old)	Both	Normal	HMDB	26910390
Human Blood	Detected and Quantified	409.32	87.37			uM	Adult (>18 years old)	Both	Normal	HMDB	26010610
Human Blood	Detected and Quantified	413.3	69.2			uM	Adult (>18 years old)	Both	Normal	HMDB	28278231
Human Blood	Detected and Quantified	84.2		71.2	101	uM	Newborn (0-30 days old)		Normal	HMDB	25754623
Human Blood	Detected and Quantified	293.9	67.9			uM	Children (1-13 years old)	Both	Obesity	HMDB	Metabolomics reveals determinants of weight loss during lifestyle intervention in obese children
Human Blood	Detected and Quantified	342.3	95.3			uM	Children (1-13 years old)	Both	Obesity	HMDB	Metabolomics reveals determinants of weight loss during lifestyle intervention in obese children
Human Saliva	Detected and Quantified	0.187	0.090			uM	Adult (>18 years old)	Both	Normal	HMDB	https://doi.org/10.1007/s11306-015-0840-5
Human All tissues	Detected but not Quantified						Not Specified	Not Specified	Normal	HMDB	34986597
Human Placenta	Detected but not Quantified						Not Specified	Not Specified	Normal	HMDB	34986597
Human Blood	Detected but not Quantified						Adult (>18 years old)	Both	Normal	HMDB	22800120
Human Feces	Detected but not Quantified						Adult (>18 years old)	Both	Normal	HMDB	29808030

External Links

HMDB ID

HMDB0007973

DrugBank ID

DB02306

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB030253

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

5287971

PDB ID

CPL

ChEBI ID

73002

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

General References

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 ]

Showing metabocard for PC(16:0/18:2(9Z,12Z)) (MMDBc0000619)

MOL for #<Metabolite:0x00007fdb02a77670>

3D MOL for #<Metabolite:0x00007fdb02a77670>

3D SDF for #<Metabolite:0x00007fdb02a77670>

3D-SDF for #<Metabolite:0x00007fdb02a77670>

PDB for #<Metabolite:0x00007fdb02a77670>

3D PDB for #<Metabolite:0x00007fdb02a77670>

SMILES for #<Metabolite:0x00007fdb02a77670>

INCHI for #<Metabolite:0x00007fdb02a77670>

Structure for #<Metabolite:0x00007fdb02a77670>

3D Structure for #<Metabolite:0x00007fdb02a77670>