NP-MRD: Showing NP-Card for PC(16:0/16:0) (NP0000429)

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Record Information

Version

2.0

Created at

2005-11-16 15:48:42 UTC

Updated at

2024-09-17 15:41:54 UTC

NP-MRD ID

NP0000429

Secondary Accession Numbers

None

Natural Product Identification

Common Name

PC(16:0/16:0)

Description

PC(16:0/16:0) 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(16:0/16:0), In particular, consists of two chains of palmitic acid at the C-1 and C-2 positions. The palmitic acid moieties are derived from fish oils, milk fats, vegetable oils and animal fats. Phospholipids, are ubiquitous in nature and are key components of the lipid bilayer of cells, as well as being involved in metabolism and signaling. Dipalmitoylphosphatidylcholine (DPPC) is the major constituent of pulmonary surfactant. It is also used for research purposes in studying liposomes, lipid bilayers, and model biological membranes. 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(16:0/16:0)
  Mrv1652309042000032D          

 51 50  0  0  1  0            999 V2000
   17.2908  -10.1901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5855  -10.5973    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.8804  -10.1901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9959  -10.5973    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.1752  -10.5973    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.5855  -11.4116    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.7012  -10.1901    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   19.1084  -10.8954    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   18.2941   -9.4849    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.4063   -9.7829    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.1115  -10.1901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8167   -9.7829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5219  -10.1901    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   21.1147  -10.8954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1746   -9.3375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.2272  -10.5973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3747  -11.1477    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.4607  -10.1849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4607   -9.4134    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.7465  -10.5980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0324  -10.1849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3182  -10.5980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6041  -10.1849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8899  -10.5980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1758  -10.1849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4617  -10.5980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7476  -10.1849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0334  -10.5980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3193  -10.1849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6051  -10.5980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8910  -10.1849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1768  -10.5980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4627  -10.1849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7486  -10.5980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8711  -11.8240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8711  -12.5954    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.1570  -11.4109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4428  -11.8240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7287  -11.4109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0145  -11.8240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3004  -11.4109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5863  -11.8240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8721  -11.4109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1580  -11.8240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4439  -11.4109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7297  -11.8240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0156  -11.4109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3014  -11.8240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5873  -11.4109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8731  -11.8240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1590  -11.4109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  2  1  1  0  0  0  0
  2  6  1  0  0  0  0
  2 17  1  1  0  0  0
  3  2  1  0  0  0  0
  3  5  1  0  0  0  0
  4  7  1  0  0  0  0
  5 18  1  0  0  0  0
  6 35  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  7 10  1  0  0  0  0
 10 11  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
 13 15  1  0  0  0  0
 13 16  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  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
M  CHG  2   8  -1  13   1
M  END

HMDB0000564
     RDKit          3D
PC(16:0/16:0)
130129  0  0  0  0  0  0  0  0999 V2000
   -0.9115   -2.5339   -6.2346 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8943   -3.7704   -5.3411 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2730   -3.3660   -3.9460 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2604   -2.3087   -3.4619 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1165   -2.8298   -3.4321 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1831   -1.9751   -2.9283 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6396   -0.7240   -3.5454 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6799    0.3618   -3.6731 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2116    1.6565   -4.2064 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3017    2.3457   -3.5449 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1921    2.8528   -2.1627 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9084    1.9046   -1.0571 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9541    2.7579    0.2296 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6694    1.8543    1.3843 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3018    1.2172    1.3691 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1303    0.3295    2.5732 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1315    0.1300    3.2626 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0559   -0.2225    2.8905 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4239   -1.0687    3.9098 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0113   -2.4880    3.8051 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4532   -2.7128    3.9678 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8860   -2.1691    5.1777 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5453   -2.4067    5.4049 P   0  0  0  0  0  5  0  0  0  0  0  0
    3.7626   -2.4632    6.9160 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0153   -3.8931    4.7747 O   0  0  0  0  0  1  0  0  0  0  0  0
    4.4755   -1.1332    4.8260 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2549   -1.4818    3.7388 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0526   -0.2780    3.2857 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8862   -0.5916    2.1472 N   0  0  0  0  0  4  0  0  0  0  0  0
    6.9448    0.5515    1.2748 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2248   -0.9491    2.6412 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3870   -1.7196    1.3974 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5494   -2.9827    2.5931 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5047   -3.9574    2.4962 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9274   -4.4808    3.5540 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0669   -4.4253    1.1990 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6813   -3.4741    0.0751 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2019   -2.0806    0.3428 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7217   -2.0516    0.4357 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1874   -0.6282    0.7372 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6787   -0.5440    0.8091 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1563    0.8353    1.1301 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6618    1.3119    2.4763 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1226    2.6863    2.8195 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6699    3.7663    1.8866 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1457    3.8462    1.8559 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6551    4.9348    0.9330 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1495    4.9270    0.9816 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5328    5.9866    0.0879 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0344    5.9144    0.1920 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1825   -2.8502   -7.2616 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6435   -1.8012   -5.8847 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1002   -2.0968   -6.2649 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6748   -4.4809   -5.7610 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0427   -4.3189   -5.3527 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2616   -2.8608   -3.9572 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2535   -4.2142   -3.2449 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5493   -2.0548   -2.3974 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3754   -1.4429   -4.1230 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4165   -3.2981   -4.4295 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1112   -3.7607   -2.7567 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9260   -1.7854   -1.8018 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0919   -2.6813   -2.7479 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0304   -1.0081   -4.5930 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5945   -0.4416   -3.0105 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9996    0.0346   -4.5645 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9622    0.4750   -2.8771 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4848    1.5166   -5.2962 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3278    2.3603   -4.2708 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4924    3.2927   -4.1692 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3129    1.8425   -3.6821 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3883    3.6585   -2.0803 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1276    3.4596   -1.9274 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8405    1.6230   -1.1254 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6155    1.0940   -0.9080 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9525    3.1850    0.3670 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1749    3.5470    0.1685 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8763    2.3466    2.3722 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4376    1.0259    1.3201 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4829    1.9595    1.4174 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2011    0.5824    0.4631 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0855   -0.6442    4.9077 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5649   -1.0601    3.9817 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4897   -3.0234    4.6782 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1135   -2.4458    3.1383 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6232   -3.8524    4.1546 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9779   -2.2727    4.0163 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6264   -1.8598    2.9083 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4090    0.5843    3.0203 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7166    0.0528    4.1078 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9876    0.9735    1.2259 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7123    0.2759    0.2080 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2412    1.3628    1.5552 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0144   -0.4865    2.0120 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3513   -0.5444    3.6790 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3769   -2.0371    2.6560 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4248   -2.6741    1.9607 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0569   -1.8466    0.5204 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3818   -1.4830    1.0021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6634   -5.4192    0.9182 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1637   -4.5132    1.1899 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5965   -3.4759   -0.1380 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1931   -3.8455   -0.8371 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9416   -1.4637   -0.5569 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7306   -1.5757    1.1876 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1900   -2.3479   -0.5241 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1206   -2.7321    1.2102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6622   -0.3338    1.6594 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8509    0.0679   -0.0702 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1042   -1.2719    1.5320 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0609   -0.7942   -0.2137 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2602    0.9224    1.1278 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7860    1.5515    0.3513 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0734    0.6166    3.2335 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5373    1.3087    2.4830 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7581    2.9394    3.8447 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2366    2.7088    2.8536 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0250    4.7319    2.2926 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0179    3.6014    0.8506 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7127    2.8983    1.5111 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7566    4.0907    2.8884 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0441    5.9345    1.2605 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0468    4.7240   -0.0815 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8457    5.1589    2.0323 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7747    3.9187    0.7538 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8643    6.9867    0.4157 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8424    5.8559   -0.9718 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3932    5.5299   -0.7646 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2921    5.2030    0.9908 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3510    6.9319    0.3968 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
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 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 23 25  1  0
 23 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 29 31  1  0
 29 32  1  0
 20 33  1  0
 33 34  1  0
 34 35  2  0
 34 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
  1 51  1  0
  1 52  1  0
  1 53  1  0
  2 54  1  0
  2 55  1  0
  3 56  1  0
  3 57  1  0
  4 58  1  0
  4 59  1  0
  5 60  1  0
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 15 80  1  0
 15 81  1  0
 19 82  1  0
 19 83  1  0
 20 84  1  1
 21 85  1  0
 21 86  1  0
 27 87  1  0
 27 88  1  0
 28 89  1  0
 28 90  1  0
 30 91  1  0
 30 92  1  0
 30 93  1  0
 31 94  1  0
 31 95  1  0
 31 96  1  0
 32 97  1  0
 32 98  1  0
 32 99  1  0
 36100  1  0
 36101  1  0
 37102  1  0
 37103  1  0
 38104  1  0
 38105  1  0
 39106  1  0
 39107  1  0
 40108  1  0
 40109  1  0
 41110  1  0
 41111  1  0
 42112  1  0
 42113  1  0
 43114  1  0
 43115  1  0
 44116  1  0
 44117  1  0
 45118  1  0
 45119  1  0
 46120  1  0
 46121  1  0
 47122  1  0
 47123  1  0
 48124  1  0
 48125  1  0
 49126  1  0
 49127  1  0
 50128  1  0
 50129  1  0
 50130  1  0
M  CHG  2  25  -1  29   1
M  END

PC(16:0/16:0)
  Mrv1652309042000032D          

 51 50  0  0  1  0            999 V2000
   17.2908  -10.1901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5855  -10.5973    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.8804  -10.1901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9959  -10.5973    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.1752  -10.5973    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.5855  -11.4116    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.7012  -10.1901    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   19.1084  -10.8954    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   18.2941   -9.4849    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.4063   -9.7829    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.1115  -10.1901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8167   -9.7829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5219  -10.1901    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   21.1147  -10.8954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1746   -9.3375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.2272  -10.5973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3747  -11.1477    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.4607  -10.1849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4607   -9.4134    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.7465  -10.5980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0324  -10.1849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3182  -10.5980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6041  -10.1849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8899  -10.5980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1758  -10.1849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4617  -10.5980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7476  -10.1849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0334  -10.5980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3193  -10.1849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6051  -10.5980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8910  -10.1849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1768  -10.5980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4627  -10.1849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7486  -10.5980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8711  -11.8240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8711  -12.5954    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.1570  -11.4109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4428  -11.8240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7287  -11.4109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0145  -11.8240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3004  -11.4109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5863  -11.8240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8721  -11.4109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1580  -11.8240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4439  -11.4109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7297  -11.8240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.3014  -11.8240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.8731  -11.8240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1590  -11.4109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  2  1  1  0  0  0  0
  2  6  1  0  0  0  0
  2 17  1  1  0  0  0
  3  2  1  0  0  0  0
  3  5  1  0  0  0  0
  4  7  1  0  0  0  0
  5 18  1  0  0  0  0
  6 35  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  7 10  1  0  0  0  0
 10 11  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
 13 15  1  0  0  0  0
 13 16  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  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
M  CHG  2   8  -1  13   1
M  END
> <DATABASE_ID>
NP0000429

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C40H80NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-39(42)46-36-38(37-48-50(44,45)47-35-34-41(3,4)5)49-40(43)33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h38H,6-37H2,1-5H3/t38-/m1/s1

> <INCHI_KEY>
KILNVBDSWZSGLL-KXQOOQHDSA-N

> <FORMULA>
C40H80NO8P

> <MOLECULAR_WEIGHT>
734.0389

> <EXACT_MASS>
733.562155053

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
130

> <JCHEM_AVERAGE_POLARIZABILITY>
91.99893286015808

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2-{[(2R)-2,3-bis(hexadecanoyloxy)propyl phosphono]oxy}ethyl)trimethylazanium

> <ALOGPS_LOGP>
5.29

> <JCHEM_LOGP>
8.11379637919492

> <ALOGPS_LOGS>
-7.52

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8550572064469137

> <JCHEM_PKA_STRONGEST_BASIC>
-6.744159309169687

> <JCHEM_POLAR_SURFACE_AREA>
111.19

> <JCHEM_REFRACTIVITY>
215.8651

> <JCHEM_ROTATABLE_BOND_COUNT>
40

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.40e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2-{[(2R)-2,3-bis(hexadecanoyloxy)propyl phosphono]oxy}ethyl)trimethylazanium

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0000564
     RDKit          3D
PC(16:0/16:0)
130129  0  0  0  0  0  0  0  0999 V2000
   -0.9115   -2.5339   -6.2346 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8943   -3.7704   -5.3411 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2730   -3.3660   -3.9460 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2604   -2.3087   -3.4619 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1165   -2.8298   -3.4321 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1831   -1.9751   -2.9283 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6396   -0.7240   -3.5454 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6799    0.3618   -3.6731 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2116    1.6565   -4.2064 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3017    2.3457   -3.5449 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1921    2.8528   -2.1627 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9084    1.9046   -1.0571 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9541    2.7579    0.2296 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6694    1.8543    1.3843 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3018    1.2172    1.3691 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1303    0.3295    2.5732 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1315    0.1300    3.2626 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0559   -0.2225    2.8905 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4239   -1.0687    3.9098 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0113   -2.4880    3.8051 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4532   -2.7128    3.9678 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8860   -2.1691    5.1777 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5453   -2.4067    5.4049 P   0  0  0  0  0  5  0  0  0  0  0  0
    3.7626   -2.4632    6.9160 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0153   -3.8931    4.7747 O   0  0  0  0  0  1  0  0  0  0  0  0
    4.4755   -1.1332    4.8260 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2549   -1.4818    3.7388 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0526   -0.2780    3.2857 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8862   -0.5916    2.1472 N   0  0  0  0  0  4  0  0  0  0  0  0
    6.9448    0.5515    1.2748 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2248   -0.9491    2.6412 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3870   -1.7196    1.3974 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5494   -2.9827    2.5931 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.9274   -4.4808    3.5540 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0669   -4.4253    1.1990 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6813   -3.4741    0.0751 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2019   -2.0806    0.3428 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7217   -2.0516    0.4357 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1874   -0.6282    0.7372 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6787   -0.5440    0.8091 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1563    0.8353    1.1301 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6618    1.3119    2.4763 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1226    2.6863    2.8195 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6699    3.7663    1.8866 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.6551    4.9348    0.9330 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1495    4.9270    0.9816 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5328    5.9866    0.0879 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0344    5.9144    0.1920 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1825   -2.8502   -7.2616 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6435   -1.8012   -5.8847 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1002   -2.0968   -6.2649 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6748   -4.4809   -5.7610 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0427   -4.3189   -5.3527 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2616   -2.8608   -3.9572 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2535   -4.2142   -3.2449 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5493   -2.0548   -2.3974 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3754   -1.4429   -4.1230 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4165   -3.2981   -4.4295 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1112   -3.7607   -2.7567 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9260   -1.7854   -1.8018 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0919   -2.6813   -2.7479 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0304   -1.0081   -4.5930 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5945   -0.4416   -3.0105 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9996    0.0346   -4.5645 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9622    0.4750   -2.8771 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4848    1.5166   -5.2962 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3278    2.3603   -4.2708 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4924    3.2927   -4.1692 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3129    1.8425   -3.6821 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3883    3.6585   -2.0803 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1276    3.4596   -1.9274 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8405    1.6230   -1.1254 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6155    1.0940   -0.9080 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9525    3.1850    0.3670 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1749    3.5470    0.1685 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8763    2.3466    2.3722 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4376    1.0259    1.3201 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4829    1.9595    1.4174 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2011    0.5824    0.4631 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0855   -0.6442    4.9077 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5649   -1.0601    3.9817 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4897   -3.0234    4.6782 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1135   -2.4458    3.1383 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6232   -3.8524    4.1546 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9779   -2.2727    4.0163 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6264   -1.8598    2.9083 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4090    0.5843    3.0203 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7166    0.0528    4.1078 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9876    0.9735    1.2259 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7123    0.2759    0.2080 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2412    1.3628    1.5552 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0144   -0.4865    2.0120 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3513   -0.5444    3.6790 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3769   -2.0371    2.6560 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4248   -2.6741    1.9607 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0569   -1.8466    0.5204 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3818   -1.4830    1.0021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6634   -5.4192    0.9182 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1637   -4.5132    1.1899 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5965   -3.4759   -0.1380 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1931   -3.8455   -0.8371 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9416   -1.4637   -0.5569 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7306   -1.5757    1.1876 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1900   -2.3479   -0.5241 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1206   -2.7321    1.2102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6622   -0.3338    1.6594 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8509    0.0679   -0.0702 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1042   -1.2719    1.5320 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0609   -0.7942   -0.2137 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2602    0.9224    1.1278 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7860    1.5515    0.3513 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0734    0.6166    3.2335 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5373    1.3087    2.4830 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7581    2.9394    3.8447 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2366    2.7088    2.8536 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0250    4.7319    2.2926 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0179    3.6014    0.8506 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7127    2.8983    1.5111 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7566    4.0907    2.8884 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0441    5.9345    1.2605 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0468    4.7240   -0.0815 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8457    5.1589    2.0323 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7747    3.9187    0.7538 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8643    6.9867    0.4157 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8424    5.8559   -0.9718 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3932    5.5299   -0.7646 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2921    5.2030    0.9908 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3510    6.9319    0.3968 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 23 25  1  0
 23 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 29 31  1  0
 29 32  1  0
 20 33  1  0
 33 34  1  0
 34 35  2  0
 34 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
  1 51  1  0
  1 52  1  0
  1 53  1  0
  2 54  1  0
  2 55  1  0
  3 56  1  0
  3 57  1  0
  4 58  1  0
  4 59  1  0
  5 60  1  0
  5 61  1  0
  6 62  1  0
  6 63  1  0
  7 64  1  0
  7 65  1  0
  8 66  1  0
  8 67  1  0
  9 68  1  0
  9 69  1  0
 10 70  1  0
 10 71  1  0
 11 72  1  0
 11 73  1  0
 12 74  1  0
 12 75  1  0
 13 76  1  0
 13 77  1  0
 14 78  1  0
 14 79  1  0
 15 80  1  0
 15 81  1  0
 19 82  1  0
 19 83  1  0
 20 84  1  1
 21 85  1  0
 21 86  1  0
 27 87  1  0
 27 88  1  0
 28 89  1  0
 28 90  1  0
 30 91  1  0
 30 92  1  0
 30 93  1  0
 31 94  1  0
 31 95  1  0
 31 96  1  0
 32 97  1  0
 32 98  1  0
 32 99  1  0
 36100  1  0
 36101  1  0
 37102  1  0
 37103  1  0
 38104  1  0
 38105  1  0
 39106  1  0
 39107  1  0
 40108  1  0
 40109  1  0
 41110  1  0
 41111  1  0
 42112  1  0
 42113  1  0
 43114  1  0
 43115  1  0
 44116  1  0
 44117  1  0
 45118  1  0
 45119  1  0
 46120  1  0
 46121  1  0
 47122  1  0
 47123  1  0
 48124  1  0
 48125  1  0
 49126  1  0
 49127  1  0
 50128  1  0
 50129  1  0
 50130  1  0
M  CHG  2  25  -1  29   1
M  END

HEADER    PROTEIN                                 04-SEP-20   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: PC(16:0/16:0)                                     
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-SEP-20         0                                  
HETATM    1  C   UNK     0      32.276 -19.022   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      30.960 -19.782   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      29.643 -19.022   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0      33.592 -19.782   0.000  0.00  0.00           O+0
HETATM    5  O   UNK     0      28.327 -19.782   0.000  0.00  0.00           O+0
HETATM    6  O   UNK     0      30.960 -21.302   0.000  0.00  0.00           O+0
HETATM    7  P   UNK     0      34.909 -19.022   0.000  0.00  0.00           P+0
HETATM    8  O   UNK     0      35.669 -20.338   0.000  0.00  0.00           O-1
HETATM    9  O   UNK     0      34.149 -17.705   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0      36.225 -18.261   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0      37.541 -19.022   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      38.858 -18.261   0.000  0.00  0.00           C+0
HETATM   13  N   UNK     0      40.174 -19.022   0.000  0.00  0.00           N+1
HETATM   14  C   UNK     0      39.414 -20.338   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      41.393 -17.430   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      41.491 -19.782   0.000  0.00  0.00           C+0
HETATM   17  H   UNK     0      32.433 -20.809   0.000  0.00  0.00           H+0
HETATM   18  C   UNK     0      26.993 -19.012   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      26.993 -17.572   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0      25.660 -19.783   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      24.327 -19.012   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      22.994 -19.783   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      21.661 -19.012   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      20.328 -19.783   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      18.995 -19.012   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      17.662 -19.783   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      16.329 -19.012   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      14.996 -19.783   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      13.663 -19.012   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      12.330 -19.783   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      10.997 -19.012   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       9.663 -19.783   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       8.330 -19.012   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       6.997 -19.783   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      29.626 -22.071   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0      29.626 -23.511   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0      28.293 -21.300   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      26.960 -22.071   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      25.627 -21.300   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      24.294 -22.071   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      22.961 -21.300   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      21.628 -22.071   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      20.295 -21.300   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      18.962 -22.071   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      17.629 -21.300   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      16.295 -22.071   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      14.962 -21.300   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      13.629 -22.071   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      12.296 -21.300   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      10.963 -22.071   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0       9.630 -21.300   0.000  0.00  0.00           C+0
CONECT    1    4    2                                                       
CONECT    2    1    6   17    3                                             
CONECT    3    2    5                                                       
CONECT    4    1    7                                                       
CONECT    5    3   18                                                       
CONECT    6    2   35                                                       
CONECT    7    4    8    9   10                                             
CONECT    8    7                                                            
CONECT    9    7                                                            
CONECT   10    7   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14   15   16                                             
CONECT   14   13                                                            
CONECT   15   13                                                            
CONECT   16   13                                                            
CONECT   17    2                                                            
CONECT   18    5   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    6   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                                                            
MASTER        0    0    0    0    0    0    0    0   51    0  100    0
END

COMPND    HMDB0000564
HETATM    1  C1  UNL     1      -0.912  -2.534  -6.235  1.00  0.00           C  
HETATM    2  C2  UNL     1      -0.894  -3.770  -5.341  1.00  0.00           C  
HETATM    3  C3  UNL     1      -1.273  -3.366  -3.946  1.00  0.00           C  
HETATM    4  C4  UNL     1      -0.260  -2.309  -3.462  1.00  0.00           C  
HETATM    5  C5  UNL     1       1.117  -2.830  -3.432  1.00  0.00           C  
HETATM    6  C6  UNL     1       2.183  -1.975  -2.928  1.00  0.00           C  
HETATM    7  C7  UNL     1       2.640  -0.724  -3.545  1.00  0.00           C  
HETATM    8  C8  UNL     1       1.680   0.362  -3.673  1.00  0.00           C  
HETATM    9  C9  UNL     1       2.212   1.657  -4.206  1.00  0.00           C  
HETATM   10  C10 UNL     1       3.302   2.346  -3.545  1.00  0.00           C  
HETATM   11  C11 UNL     1       3.192   2.853  -2.163  1.00  0.00           C  
HETATM   12  C12 UNL     1       2.908   1.905  -1.057  1.00  0.00           C  
HETATM   13  C13 UNL     1       2.954   2.758   0.230  1.00  0.00           C  
HETATM   14  C14 UNL     1       2.669   1.854   1.384  1.00  0.00           C  
HETATM   15  C15 UNL     1       1.302   1.217   1.369  1.00  0.00           C  
HETATM   16  C16 UNL     1       1.130   0.329   2.573  1.00  0.00           C  
HETATM   17  O1  UNL     1       2.132   0.130   3.263  1.00  0.00           O  
HETATM   18  O2  UNL     1      -0.056  -0.223   2.891  1.00  0.00           O  
HETATM   19  C17 UNL     1      -0.424  -1.069   3.910  1.00  0.00           C  
HETATM   20  C18 UNL     1       0.011  -2.488   3.805  1.00  0.00           C  
HETATM   21  C19 UNL     1       1.453  -2.713   3.968  1.00  0.00           C  
HETATM   22  O3  UNL     1       1.886  -2.169   5.178  1.00  0.00           O  
HETATM   23  P1  UNL     1       3.545  -2.407   5.405  1.00  0.00           P  
HETATM   24  O4  UNL     1       3.763  -2.463   6.916  1.00  0.00           O  
HETATM   25  O5  UNL     1       4.015  -3.893   4.775  1.00  0.00           O1-
HETATM   26  O6  UNL     1       4.476  -1.133   4.826  1.00  0.00           O  
HETATM   27  C20 UNL     1       5.255  -1.482   3.739  1.00  0.00           C  
HETATM   28  C21 UNL     1       6.053  -0.278   3.286  1.00  0.00           C  
HETATM   29  N1  UNL     1       6.886  -0.592   2.147  1.00  0.00           N1+
HETATM   30  C22 UNL     1       6.945   0.551   1.275  1.00  0.00           C  
HETATM   31  C23 UNL     1       8.225  -0.949   2.641  1.00  0.00           C  
HETATM   32  C24 UNL     1       6.387  -1.720   1.397  1.00  0.00           C  
HETATM   33  O7  UNL     1      -0.549  -2.983   2.593  1.00  0.00           O  
HETATM   34  C25 UNL     1      -1.505  -3.957   2.496  1.00  0.00           C  
HETATM   35  O8  UNL     1      -1.927  -4.481   3.554  1.00  0.00           O  
HETATM   36  C26 UNL     1      -2.067  -4.425   1.199  1.00  0.00           C  
HETATM   37  C27 UNL     1      -1.681  -3.474   0.075  1.00  0.00           C  
HETATM   38  C28 UNL     1      -2.202  -2.081   0.343  1.00  0.00           C  
HETATM   39  C29 UNL     1      -3.722  -2.052   0.436  1.00  0.00           C  
HETATM   40  C30 UNL     1      -4.187  -0.628   0.737  1.00  0.00           C  
HETATM   41  C31 UNL     1      -5.679  -0.544   0.809  1.00  0.00           C  
HETATM   42  C32 UNL     1      -6.156   0.835   1.130  1.00  0.00           C  
HETATM   43  C33 UNL     1      -5.662   1.312   2.476  1.00  0.00           C  
HETATM   44  C34 UNL     1      -6.123   2.686   2.819  1.00  0.00           C  
HETATM   45  C35 UNL     1      -5.670   3.766   1.887  1.00  0.00           C  
HETATM   46  C36 UNL     1      -4.146   3.846   1.856  1.00  0.00           C  
HETATM   47  C37 UNL     1      -3.655   4.935   0.933  1.00  0.00           C  
HETATM   48  C38 UNL     1      -2.150   4.927   0.982  1.00  0.00           C  
HETATM   49  C39 UNL     1      -1.533   5.987   0.088  1.00  0.00           C  
HETATM   50  C40 UNL     1      -0.034   5.914   0.192  1.00  0.00           C  
HETATM   51  H1  UNL     1      -1.182  -2.850  -7.262  1.00  0.00           H  
HETATM   52  H2  UNL     1      -1.644  -1.801  -5.885  1.00  0.00           H  
HETATM   53  H3  UNL     1       0.100  -2.097  -6.265  1.00  0.00           H  
HETATM   54  H4  UNL     1      -1.675  -4.481  -5.761  1.00  0.00           H  
HETATM   55  H5  UNL     1       0.043  -4.319  -5.353  1.00  0.00           H  
HETATM   56  H6  UNL     1      -2.262  -2.861  -3.957  1.00  0.00           H  
HETATM   57  H7  UNL     1      -1.253  -4.214  -3.245  1.00  0.00           H  
HETATM   58  H8  UNL     1      -0.549  -2.055  -2.397  1.00  0.00           H  
HETATM   59  H9  UNL     1      -0.375  -1.443  -4.123  1.00  0.00           H  
HETATM   60  H10 UNL     1       1.417  -3.298  -4.429  1.00  0.00           H  
HETATM   61  H11 UNL     1       1.111  -3.761  -2.757  1.00  0.00           H  
HETATM   62  H12 UNL     1       1.926  -1.785  -1.802  1.00  0.00           H  
HETATM   63  H13 UNL     1       3.092  -2.681  -2.748  1.00  0.00           H  
HETATM   64  H14 UNL     1       3.030  -1.008  -4.593  1.00  0.00           H  
HETATM   65  H15 UNL     1       3.595  -0.442  -3.010  1.00  0.00           H  
HETATM   66  H16 UNL     1       1.000   0.035  -4.565  1.00  0.00           H  
HETATM   67  H17 UNL     1       0.962   0.475  -2.877  1.00  0.00           H  
HETATM   68  H18 UNL     1       2.485   1.517  -5.296  1.00  0.00           H  
HETATM   69  H19 UNL     1       1.328   2.360  -4.271  1.00  0.00           H  
HETATM   70  H20 UNL     1       3.492   3.293  -4.169  1.00  0.00           H  
HETATM   71  H21 UNL     1       4.313   1.842  -3.682  1.00  0.00           H  
HETATM   72  H22 UNL     1       2.388   3.658  -2.080  1.00  0.00           H  
HETATM   73  H23 UNL     1       4.128   3.460  -1.927  1.00  0.00           H  
HETATM   74  H24 UNL     1       1.841   1.623  -1.125  1.00  0.00           H  
HETATM   75  H25 UNL     1       3.616   1.094  -0.908  1.00  0.00           H  
HETATM   76  H26 UNL     1       3.953   3.185   0.367  1.00  0.00           H  
HETATM   77  H27 UNL     1       2.175   3.547   0.168  1.00  0.00           H  
HETATM   78  H28 UNL     1       2.876   2.347   2.372  1.00  0.00           H  
HETATM   79  H29 UNL     1       3.438   1.026   1.320  1.00  0.00           H  
HETATM   80  H30 UNL     1       0.483   1.959   1.417  1.00  0.00           H  
HETATM   81  H31 UNL     1       1.201   0.582   0.463  1.00  0.00           H  
HETATM   82  H32 UNL     1      -0.086  -0.644   4.908  1.00  0.00           H  
HETATM   83  H33 UNL     1      -1.565  -1.060   3.982  1.00  0.00           H  
HETATM   84  H34 UNL     1      -0.490  -3.023   4.678  1.00  0.00           H  
HETATM   85  H35 UNL     1       2.114  -2.446   3.138  1.00  0.00           H  
HETATM   86  H36 UNL     1       1.623  -3.852   4.155  1.00  0.00           H  
HETATM   87  H37 UNL     1       5.978  -2.273   4.016  1.00  0.00           H  
HETATM   88  H38 UNL     1       4.626  -1.860   2.908  1.00  0.00           H  
HETATM   89  H39 UNL     1       5.409   0.584   3.020  1.00  0.00           H  
HETATM   90  H40 UNL     1       6.717   0.053   4.108  1.00  0.00           H  
HETATM   91  H41 UNL     1       7.988   0.974   1.226  1.00  0.00           H  
HETATM   92  H42 UNL     1       6.712   0.276   0.208  1.00  0.00           H  
HETATM   93  H43 UNL     1       6.241   1.363   1.555  1.00  0.00           H  
HETATM   94  H44 UNL     1       9.014  -0.487   2.012  1.00  0.00           H  
HETATM   95  H45 UNL     1       8.351  -0.544   3.679  1.00  0.00           H  
HETATM   96  H46 UNL     1       8.377  -2.037   2.656  1.00  0.00           H  
HETATM   97  H47 UNL     1       6.425  -2.674   1.961  1.00  0.00           H  
HETATM   98  H48 UNL     1       7.057  -1.847   0.520  1.00  0.00           H  
HETATM   99  H49 UNL     1       5.382  -1.483   1.002  1.00  0.00           H  
HETATM  100  H50 UNL     1      -1.663  -5.419   0.918  1.00  0.00           H  
HETATM  101  H51 UNL     1      -3.164  -4.513   1.190  1.00  0.00           H  
HETATM  102  H52 UNL     1      -0.596  -3.476  -0.138  1.00  0.00           H  
HETATM  103  H53 UNL     1      -2.193  -3.845  -0.837  1.00  0.00           H  
HETATM  104  H54 UNL     1      -1.942  -1.464  -0.557  1.00  0.00           H  
HETATM  105  H55 UNL     1      -1.731  -1.576   1.188  1.00  0.00           H  
HETATM  106  H56 UNL     1      -4.190  -2.348  -0.524  1.00  0.00           H  
HETATM  107  H57 UNL     1      -4.121  -2.732   1.210  1.00  0.00           H  
HETATM  108  H58 UNL     1      -3.662  -0.334   1.659  1.00  0.00           H  
HETATM  109  H59 UNL     1      -3.851   0.068  -0.070  1.00  0.00           H  
HETATM  110  H60 UNL     1      -6.104  -1.272   1.532  1.00  0.00           H  
HETATM  111  H61 UNL     1      -6.061  -0.794  -0.214  1.00  0.00           H  
HETATM  112  H62 UNL     1      -7.260   0.922   1.128  1.00  0.00           H  
HETATM  113  H63 UNL     1      -5.786   1.551   0.351  1.00  0.00           H  
HETATM  114  H64 UNL     1      -6.073   0.617   3.234  1.00  0.00           H  
HETATM  115  H65 UNL     1      -4.537   1.309   2.483  1.00  0.00           H  
HETATM  116  H66 UNL     1      -5.758   2.939   3.845  1.00  0.00           H  
HETATM  117  H67 UNL     1      -7.237   2.709   2.854  1.00  0.00           H  
HETATM  118  H68 UNL     1      -6.025   4.732   2.293  1.00  0.00           H  
HETATM  119  H69 UNL     1      -6.018   3.601   0.851  1.00  0.00           H  
HETATM  120  H70 UNL     1      -3.713   2.898   1.511  1.00  0.00           H  
HETATM  121  H71 UNL     1      -3.757   4.091   2.888  1.00  0.00           H  
HETATM  122  H72 UNL     1      -4.044   5.934   1.261  1.00  0.00           H  
HETATM  123  H73 UNL     1      -4.047   4.724  -0.081  1.00  0.00           H  
HETATM  124  H74 UNL     1      -1.846   5.159   2.032  1.00  0.00           H  
HETATM  125  H75 UNL     1      -1.775   3.919   0.754  1.00  0.00           H  
HETATM  126  H76 UNL     1      -1.864   6.987   0.416  1.00  0.00           H  
HETATM  127  H77 UNL     1      -1.842   5.856  -0.972  1.00  0.00           H  
HETATM  128  H78 UNL     1       0.393   5.530  -0.765  1.00  0.00           H  
HETATM  129  H79 UNL     1       0.292   5.203   0.991  1.00  0.00           H  
HETATM  130  H80 UNL     1       0.351   6.932   0.397  1.00  0.00           H  
CONECT    1    2   51   52   53
CONECT    2    3   54   55
CONECT    3    4   56   57
CONECT    4    5   58   59
CONECT    5    6   60   61
CONECT    6    7   62   63
CONECT    7    8   64   65
CONECT    8    9   66   67
CONECT    9   10   68   69
CONECT   10   11   70   71
CONECT   11   12   72   73
CONECT   12   13   74   75
CONECT   13   14   76   77
CONECT   14   15   78   79
CONECT   15   16   80   81
CONECT   16   17   17   18
CONECT   18   19
CONECT   19   20   82   83
CONECT   20   21   33   84
CONECT   21   22   85   86
CONECT   22   23
CONECT   23   24   24   25   26
CONECT   26   27
CONECT   27   28   87   88
CONECT   28   29   89   90
CONECT   29   30   31   32
CONECT   30   91   92   93
CONECT   31   94   95   96
CONECT   32   97   98   99
CONECT   33   34
CONECT   34   35   35   36
CONECT   36   37  100  101
CONECT   37   38  102  103
CONECT   38   39  104  105
CONECT   39   40  106  107
CONECT   40   41  108  109
CONECT   41   42  110  111
CONECT   42   43  112  113
CONECT   43   44  114  115
CONECT   44   45  116  117
CONECT   45   46  118  119
CONECT   46   47  120  121
CONECT   47   48  122  123
CONECT   48   49  124  125
CONECT   49   50  126  127
CONECT   50  128  129  130
END

HMDB0000564
     RDKit          3D
PC(16:0/16:0)
130129  0  0  0  0  0  0  0  0999 V2000
   -0.9115   -2.5339   -6.2346 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8943   -3.7704   -5.3411 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2730   -3.3660   -3.9460 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2604   -2.3087   -3.4619 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1165   -2.8298   -3.4321 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1831   -1.9751   -2.9283 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6396   -0.7240   -3.5454 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6799    0.3618   -3.6731 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2116    1.6565   -4.2064 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3017    2.3457   -3.5449 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1921    2.8528   -2.1627 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9084    1.9046   -1.0571 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9541    2.7579    0.2296 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6694    1.8543    1.3843 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3018    1.2172    1.3691 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1303    0.3295    2.5732 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1315    0.1300    3.2626 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0559   -0.2225    2.8905 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4239   -1.0687    3.9098 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0113   -2.4880    3.8051 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4532   -2.7128    3.9678 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8860   -2.1691    5.1777 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5453   -2.4067    5.4049 P   0  0  0  0  0  5  0  0  0  0  0  0
    3.7626   -2.4632    6.9160 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0153   -3.8931    4.7747 O   0  0  0  0  0  1  0  0  0  0  0  0
    4.4755   -1.1332    4.8260 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2549   -1.4818    3.7388 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0526   -0.2780    3.2857 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8862   -0.5916    2.1472 N   0  0  0  0  0  4  0  0  0  0  0  0
    6.9448    0.5515    1.2748 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2248   -0.9491    2.6412 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3870   -1.7196    1.3974 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5494   -2.9827    2.5931 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5047   -3.9574    2.4962 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9274   -4.4808    3.5540 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0669   -4.4253    1.1990 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6813   -3.4741    0.0751 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2019   -2.0806    0.3428 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7217   -2.0516    0.4357 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1874   -0.6282    0.7372 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6787   -0.5440    0.8091 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1563    0.8353    1.1301 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6618    1.3119    2.4763 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1226    2.6863    2.8195 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6699    3.7663    1.8866 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1457    3.8462    1.8559 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6551    4.9348    0.9330 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1495    4.9270    0.9816 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5328    5.9866    0.0879 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0344    5.9144    0.1920 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1825   -2.8502   -7.2616 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6435   -1.8012   -5.8847 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1002   -2.0968   -6.2649 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6748   -4.4809   -5.7610 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0427   -4.3189   -5.3527 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2616   -2.8608   -3.9572 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2535   -4.2142   -3.2449 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5493   -2.0548   -2.3974 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3754   -1.4429   -4.1230 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4165   -3.2981   -4.4295 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1112   -3.7607   -2.7567 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9260   -1.7854   -1.8018 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0919   -2.6813   -2.7479 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0304   -1.0081   -4.5930 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5945   -0.4416   -3.0105 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9996    0.0346   -4.5645 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9622    0.4750   -2.8771 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4848    1.5166   -5.2962 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3278    2.3603   -4.2708 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4924    3.2927   -4.1692 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3129    1.8425   -3.6821 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3883    3.6585   -2.0803 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1276    3.4596   -1.9274 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8405    1.6230   -1.1254 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6155    1.0940   -0.9080 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9525    3.1850    0.3670 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1749    3.5470    0.1685 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8763    2.3466    2.3722 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4376    1.0259    1.3201 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4829    1.9595    1.4174 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2011    0.5824    0.4631 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0855   -0.6442    4.9077 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5649   -1.0601    3.9817 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4897   -3.0234    4.6782 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1135   -2.4458    3.1383 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6232   -3.8524    4.1546 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9779   -2.2727    4.0163 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.2412    1.3628    1.5552 H   0  0  0  0  0  0  0  0  0  0  0  0
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    8.3769   -2.0371    2.6560 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4248   -2.6741    1.9607 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0569   -1.8466    0.5204 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3818   -1.4830    1.0021 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.1637   -4.5132    1.1899 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5965   -3.4759   -0.1380 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.1900   -2.3479   -0.5241 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.6622   -0.3338    1.6594 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8509    0.0679   -0.0702 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1042   -1.2719    1.5320 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0609   -0.7942   -0.2137 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2602    0.9224    1.1278 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7860    1.5515    0.3513 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0734    0.6166    3.2335 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5373    1.3087    2.4830 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7581    2.9394    3.8447 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.8424    5.8559   -0.9718 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3932    5.5299   -0.7646 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2921    5.2030    0.9908 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3510    6.9319    0.3968 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
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  1 51  1  0
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  4 58  1  0
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 36101  1  0
 37102  1  0
 37103  1  0
 38104  1  0
 38105  1  0
 39106  1  0
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 40108  1  0
 40109  1  0
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 42112  1  0
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 45119  1  0
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 47123  1  0
 48124  1  0
 48125  1  0
 49126  1  0
 49127  1  0
 50128  1  0
 50129  1  0
 50130  1  0
M  CHG  2  25  -1  29   1
M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
1,2-Bis(hexadecanoyl)-sn-glycero-3-phosphocholine	ChEBI
1,2-Dipalmitoyl-L-lecithin	ChEBI
1,2-Dipalmitoyl-sn-glycero-3-phosphatidylcholine	ChEBI
1,2-Dipalmitoyl-sn-glycero-3-phosphocholine	ChEBI
1,2-Dipalmitoylphosphatidylcholine	ChEBI
1-16:0-2-16:0-Phosphatidylcholine	ChEBI
16:0-16:0-PC	ChEBI
Colfosceril palmitate	ChEBI
Colfoscerili palmitas	ChEBI
Dipalmitoyl phosphatidylcholine	ChEBI
Dipalmitoyl-GPC	ChEBI
Dipalmitoylphosphatidylcholine	ChEBI
GPC(16:0/16:0)	ChEBI
GPCho 16:0/16:0	ChEBI
GPCho(16:0/16:0)	ChEBI
Palmitate de colfosceril	ChEBI
Palmitato de colfoscerilo	ChEBI
PC 16:0/16:0	ChEBI
PC(32:0)	ChEBI
Phosphatidylcholine 16:0/16:0	ChEBI
Phosphatidylcholine(16:0/16:0)	ChEBI
Phosphatidylcholine(32:0)	ChEBI
Colfosceril palmitic acid	Generator
Palmitic acid de colfosceril	Generator
1,2-Dipalmitoyl-rac-glycero-3-phosphocholine	HMDB
Lecithin	HMDB
1,2-Dihexadecanoyl-rac-glycero-3-phosphocholine	HMDB
GPCho(32:0)	HMDB
(R)-4-Hydroxy-N,N,N-trimethyl-10-oxo-7-[(1-oxohexadecyl)oxy]-3,5,9-trioxa-4-phosphapentacosan-1-aminium 4-oxide hydroxide inner salt	HMDB
(R)-4-Hydroxy-N,N,N-trimethyl-10-oxo-7-[(1-oxohexadecyl)oxy]-3,5,9-trioxa-4-phosphapentacosan-1-aminium 4-oxide inner salt	HMDB
1,2-Bis(palmitoyl)-sn-glycero-3-phosphocholine	HMDB
1,2-Dihexadecanoyl-sn-glycerol-3-phosphorylcholine	HMDB
1,2-Dipalmitoyl-3-sn-phosphatidylcholine	HMDB
1,2-Dipalmitoyl-L-3-phosphatidylcholine	HMDB
1,2-Dipalmitoyl-L-a-lecithin	HMDB
1,2-Dipalmitoyl-L-a-phosphatidylcholine	HMDB
1,2-Dipalmitoyl-L-alpha-lecithin	HMDB
1,2-Dipalmitoyl-L-alpha-phosphatidylcholine	HMDB
1,2-Dipalmitoyl-L-phosphatidylcholine	HMDB
1,2-Dipalmitoyl-sn-3-glycerophosphocholine	HMDB
1,2-Dipalmitoyl-sn-glycero-3-phosphorylcholine	HMDB
1,2-Dipalmitoyl-sn-glycerol-3-phosphocholine	HMDB
1,2-Dipalmitoyl-sn-glycerophosphocholine	HMDB
1,2-Dipalmitoyl-sn-glycerophosphorylcholine	HMDB
1,2-Dipalmitoyl-sn-glyceryl-3-phosphocholine	HMDB
1,2-Dipalmitoyl-sn-phosphatidylcholine	HMDB
1,2-Dipalmitoylglycero-3-phosphocholine	HMDB
1,2-L-a-Dipalmitoylphosphatidylcholine	HMDB
1,2-L-alpha-Dipalmitoylphosphatidylcholine	HMDB
b,g-Dipalmitoyl L-a-phosphatidylcholine	HMDB
b,g-Dipalmitoyl L-alpha-phosphatidylcholine	HMDB
b,g-Dipalmitoyl-L-(a)-lecithin	HMDB
b,g-Dipalmitoyl-L-phosphatidylcholine	HMDB
Dihexadecanoyl-sn-glycero-3-phosphocholine	HMDB
Dipalmitoyl L-a-phosphatidylcholine	HMDB
Dipalmitoyl L-alpha-phosphatidylcholine	HMDB
Dipalmitoyl-L-3-glycerylphosphorylcholine	HMDB
Dipalmitoyl-L-a-lecithin	HMDB
Dipalmitoyl-L-a-phosphatidylcholine	HMDB
Dipalmitoyl-L-alpha-lecithin	HMDB
Dipalmitoyl-L-alpha-phosphatidylcholine	HMDB
Dipalmitoyl-sn-3-phosphatidylcholine	HMDB
DPPC	HMDB
L-1,2-Dipalmitoyl-a-lecithin	HMDB
L-1,2-Dipalmitoyl-alpha-lecithin	HMDB
L-1,2-Dipalmitoylphosphatidylcholine	HMDB
L-a-1,2-Dipalmitoyl lecithin	HMDB
L-a-Dipalmitoylecithin	HMDB
L-a-Dipalmitoyllecithin	HMDB
L-a-Dipalmitoylphosphatidylcholine	HMDB
L-a-DPPC	HMDB
L-alpha-1,2-Dipalmitoyl lecithin	HMDB
L-alpha-Dipalmitoylecithin	HMDB
L-alpha-Dipalmitoyllecithin	HMDB
L-alpha-Dipalmitoylphosphatidylcholine	HMDB
L-alpha-DPPC	HMDB
L-b,g-Dipalmitoyl-a-lecithin	HMDB
L-b,g-Dipalmitoyl-a-phosphatidylcholine	HMDB
L-b,g-Dipalmitoyl-alpha-lecithin	HMDB
L-b,g-Dipalmitoyl-alpha-phosphatidylcholine	HMDB
L-b,g-Dipalmitoylphosphatidylcholine	HMDB
L-Dipalmitoyl lecithin	HMDB
L-DPPC	HMDB
PC Aa C32:0	HMDB
sn-3-Dipalmitoyllecithin	HMDB
1,2-Dipalmitoyl-GPC	HMDB
PC(16:0/16:0)	Lipid Annotator

Chemical Formula

C₄₀H₈₀NO₈P

Average Mass

734.0389 Da

Monoisotopic Mass

733.56216 Da

IUPAC Name

(2-{[(2R)-2,3-bis(hexadecanoyloxy)propyl phosphono]oxy}ethyl)trimethylazanium

Traditional Name

(2-{[(2R)-2,3-bis(hexadecanoyloxy)propyl phosphono]oxy}ethyl)trimethylazanium

CAS Registry Number

63-89-8

SMILES

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

InChI Identifier

InChI=1S/C40H80NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-39(42)46-36-38(37-48-50(44,45)47-35-34-41(3,4)5)49-40(43)33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h38H,6-37H2,1-5H3/t38-/m1/s1

InChI Key

KILNVBDSWZSGLL-KXQOOQHDSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
2D NMR	[¹H, ¹³C]-HSQC NMR Spectrum (2D, 600 MHz, CDCl₃, experimental)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Abelmoschus esculentus	FooDB	FooDB
Actinidia chinensis	FooDB	FooDB
Agaricus bisporus	FooDB	FooDB
Agave	FooDB	FooDB
Allium ampeloprasum	FooDB	FooDB
Allium ascalonicum	FooDB	FooDB
Allium cepa	FooDB	FooDB
Allium cepa L.	FooDB	FooDB
Allium fistulosum	FooDB	FooDB
Allium sativum	FooDB	FooDB
Allium schoenoprasum	FooDB	FooDB
Allium tuberosum	FooDB	FooDB
Aloysia triphylla	FooDB	FooDB
Amaranthus	FooDB	FooDB
Amelanchier alnifolia	FooDB	FooDB
Anacardium occidentale	FooDB	FooDB
Ananas comosus	FooDB	FooDB
Anethum graveolens	FooDB	FooDB
Angelica keiskei	FooDB	FooDB
Annona cherimola	FooDB	FooDB
Annona muricata	FooDB	FooDB
Annona reticulata	FooDB	FooDB
Annona squamosa	FooDB	FooDB
Anthriscus cerefolium	FooDB	FooDB
Apium graveolens	FooDB	FooDB
Apium graveolens var. dulce	FooDB	FooDB
Apium graveolens var. rapaceum	FooDB	FooDB
Apium graveolens var. secalinum	FooDB	FooDB
Arachis hypogaea	FooDB	FooDB
Arctium lappa	FooDB	FooDB
Armoracia rusticana	FooDB	FooDB
Artemisia dracunculus	FooDB	FooDB
Artemisia vulgaris	FooDB	FooDB
Artocarpus altilis	FooDB	FooDB
Artocarpus heterophyllus	FooDB	FooDB
Asparagus officinalis	FooDB	FooDB
Attalea speciosa	FooDB	FooDB
Auricularia auricula-judae	FooDB	FooDB
Auricularia polytricha	FooDB	FooDB
Avena sativa L.	FooDB	FooDB
Averrhoa carambola	FooDB	FooDB
Basella alba	FooDB	FooDB
Benincasa hispida	FooDB	FooDB
Bertholletia excelsa	FooDB	FooDB
Beta vulgaris	FooDB	FooDB
Beta vulgaris ssp. cicla	FooDB	FooDB
Borago officinalis	FooDB	FooDB
Brassica alboglabra	FooDB	FooDB
Brassica juncea	FooDB	FooDB
Brassica napus	FooDB	FooDB
Brassica napus var. napus	FooDB	FooDB
Brassica oleracea	FooDB	FooDB
Brassica oleracea var. botrytis	FooDB	FooDB
Brassica oleracea var. capitata	FooDB	FooDB
Brassica oleracea var. gemmifera	FooDB	FooDB
Brassica oleracea var. gongylodes	FooDB	FooDB
Brassica oleracea var. italica	FooDB	FooDB
Brassica oleracea var. sabauda	FooDB	FooDB
Brassica oleracea var. viridis	FooDB	FooDB
Brassica rapa	FooDB	FooDB
Brassica rapa ssp. chinensis	FooDB	FooDB
Brassica rapa var. pekinensis	FooDB	FooDB
Brassica rapa var. rapa	FooDB	FooDB
Brassica ruvo	FooDB	FooDB
Brosimum alicastrum	FooDB	FooDB
Byrsonima crassifolia	FooDB	FooDB
Cajanus cajan	FooDB	FooDB
Canarium ovatum	FooDB	FooDB
Cannabis sativa	CannabisDB	Not Available
Cantharellus cibarius	FooDB	FooDB
Capparis spinosa	FooDB	FooDB
Capsicum annuum	FooDB	FooDB
Capsicum annuum L.	FooDB	FooDB
Capsicum annuum var. annuum	FooDB	FooDB
Capsicum chinense	FooDB	FooDB
Capsicum pubescens	FooDB	FooDB
Carica papaya L.	FooDB	FooDB
Carissa macrocarpa	FooDB	FooDB
Carthamus tinctorius	FooDB	FooDB
Carum carvi	FooDB	FooDB
Carya	FooDB	FooDB
Carya illinoinensis	FooDB	FooDB
Castanea	FooDB	FooDB
Castanea crenata	FooDB	FooDB
Castanea mollissima	FooDB	FooDB
Castanea sativa	FooDB	FooDB
Ceratonia siliqua	FooDB	FooDB
Chamaemelum nobile	FooDB	FooDB
Chamerion angustifolium	FooDB	FooDB
Chenopodium album	FooDB	FooDB
Chenopodium quinoa	FooDB	FooDB
Chrysanthemum coronarium	FooDB	FooDB
Cicer arietinum	FooDB	FooDB
Cichorium endivia	FooDB	FooDB
Cichorium intybus	FooDB	FooDB
Cinnamomum	FooDB	FooDB
Cinnamomum aromaticum	FooDB	FooDB
Cinnamomum verum	FooDB	FooDB
Cirsium	FooDB	FooDB
Citrullus lanatus	FooDB	FooDB
Citrus ×limon (L.) Burm. f. (pro sp.)	FooDB	FooDB
Citrus aurantiifolia	FooDB	FooDB
Citrus latifolia	FooDB	FooDB
Citrus limon	FooDB	FooDB
Citrus maxima	FooDB	FooDB
Citrus paradisi	FooDB	FooDB
Citrus reticulata	FooDB	FooDB
Citrus X sinensis (L.) Osbeck (pro. sp.)	FooDB	FooDB
Cocos nucifera	FooDB	FooDB
Coffea arabica L.	FooDB	FooDB
Coffea canephora	FooDB	FooDB
Colocasia esculenta	FooDB	FooDB
Corchorus olitorius	FooDB	FooDB
Coriandrum sativum L.	FooDB	FooDB
Corylus	FooDB	FooDB
Corylus avellana	FooDB	FooDB
Crateva religiosa	FooDB	FooDB
Crocus sativus	FooDB	FooDB
Cucumis melo	FooDB	FooDB
Cucumis metuliferus	FooDB	FooDB
Cucumis sativus L.	FooDB	FooDB
Cucurbita	FooDB	FooDB
Cucurbita maxima	FooDB	FooDB
Cucurbita moschata	FooDB	FooDB
Cuminum cyminum	FooDB	FooDB
Curcuma longa	FooDB	FooDB
Cydonia oblonga	FooDB	FooDB
Cymbopogon citratus	FooDB	FooDB
Cynara cardunculus	FooDB	FooDB
Cynara scolymus	FooDB	FooDB
Daucus carota	FooDB	FooDB
Daucus carota ssp. sativus	FooDB	FooDB
Dimocarpus longan	FooDB	FooDB
Dioscorea	FooDB	FooDB
Dioscorea pentaphylla	FooDB	FooDB
Diospyros	FooDB	FooDB
Diospyros kaki	FooDB	FooDB
Diospyros virginiana	FooDB	FooDB
Durio zibethinus	FooDB	FooDB
Dysphania ambrosioides	FooDB	FooDB
Elaeis	FooDB	FooDB
Eleocharis dulcis	FooDB	FooDB
Elettaria cardamomum	FooDB	FooDB
Empetrum nigrum	FooDB	FooDB
Eragrostis tef	FooDB	FooDB
Eriobotrya japonica	FooDB	FooDB
Eruca vesicaria subsp. Sativa	FooDB	FooDB
Eugenia javanica	FooDB	FooDB
Eugenia uniflora	FooDB	FooDB
Eutrema japonicum	FooDB	FooDB
Fagopyrum esculentum	FooDB	FooDB
Fagopyrum tataricum	FooDB	FooDB
Fagus	FooDB	FooDB
Feijoa sellowiana	FooDB	FooDB
Ficus carica	FooDB	FooDB
Flammulina velutipes	FooDB	FooDB
Foeniculum vulgare	FooDB	FooDB
Fragaria x ananassa	FooDB	FooDB
Garcinia mangostana	FooDB	FooDB
Gaylussacia baccata	FooDB	FooDB
Ginkgo biloba	FooDB	FooDB
Glycine max	FooDB	FooDB
Gossypium	FooDB	FooDB
Grifola frondosa	FooDB	FooDB
Hedysarum alpinum	FooDB	FooDB
Helianthus annuus L.	FooDB	FooDB
Helianthus tuberosus	FooDB	FooDB
Hibiscus sabbariffa	FooDB	FooDB
Hippophae rhamnoides	FooDB	FooDB
Homo sapiens	LOTUS Database	35616633
Hordeum vulgare	FooDB	FooDB
Hyssopus officinalis L.	FooDB	FooDB
Illicium verum	FooDB	FooDB
Ipomoea aquatica	FooDB	FooDB
Ipomoea batatas	FooDB	FooDB
Juglans	FooDB	FooDB
Juglans ailanthifolia	FooDB	FooDB
Juglans cinerea	FooDB	FooDB
Juglans nigra L.	FooDB	FooDB
Juglans regia	FooDB	FooDB
Lablab purpureus	FooDB	FooDB
Lactuca sativa	FooDB	FooDB
Lagenaria siceraria	FooDB	FooDB
Lathyrus sativus	FooDB	FooDB
Laurus nobilis L.	FooDB	FooDB
Lens culinaris	FooDB	FooDB
Lentinus edodes	FooDB	FooDB
Lepidium sativum	FooDB	FooDB
Levisticum officinale	FooDB	FooDB
Linum usitatissimum	FooDB	FooDB
Litchi chinensis	FooDB	FooDB
Luffa aegyptiaca	FooDB	FooDB
Lupinus	FooDB	FooDB
Lupinus albus	FooDB	FooDB
Lycoris radiata	LOTUS Database	35616633
Macadamia	FooDB	FooDB
Macadamia tetraphylla	FooDB	FooDB
Malpighia emarginata	FooDB	FooDB
Malus	FooDB	FooDB
Malus pumila	FooDB	FooDB
Mammea americana	FooDB	FooDB
Mangifera indica	FooDB	FooDB
Manihot esculenta	FooDB	FooDB
Manilkara zapota	FooDB	FooDB
Maranta arundinacea	FooDB	FooDB
Matricaria recutita	FooDB	FooDB
Matteuccia struthiopteris	FooDB	FooDB
Medicago sativa	FooDB	FooDB
Melissa officinalis L.	FooDB	FooDB
Mentha	FooDB	FooDB
Mentha aquatica	FooDB	FooDB
Mentha arvensis	FooDB	FooDB
Mentha spicata	FooDB	FooDB
Mentha x piperita	FooDB	FooDB
Mespilus germanica	FooDB	FooDB
Metroxylon sagu	FooDB	FooDB
Momordica charantia	FooDB	FooDB
Morchellaceae	FooDB	FooDB
Morella rubra	FooDB	FooDB
Moringa oleifera	FooDB	FooDB
Morus	FooDB	FooDB
Morus nigra	FooDB	FooDB
Musa acuminata	FooDB	FooDB
Musa x paradisiaca	FooDB	FooDB
Myrica	FooDB	FooDB
Myristica fragrans	FooDB	FooDB
Nelumbo	FooDB	FooDB
Nelumbo nucifera	FooDB	FooDB
Nephelium lappaceum	FooDB	FooDB
Nuphar lutea	FooDB	FooDB
Ocimum basilicum	FooDB	FooDB
Oenothera biennis	FooDB	FooDB
Olea europaea	FooDB	FooDB
Opuntia	FooDB	FooDB
Opuntia cochenillifera	FooDB	FooDB
Opuntia macrorhiza	FooDB	FooDB
Origanum majorana	FooDB	FooDB
Origanum onites	FooDB	FooDB
Origanum vulgare	FooDB	FooDB
Origanum X majoricum	FooDB	FooDB
Oryza rufipogon	FooDB	FooDB
Oryza sativa	FooDB	FooDB
Pachyrhizus erosus	FooDB	FooDB
Panax ginseng	FooDB	FooDB
Pangium edule	FooDB	FooDB
Panicum miliaceum	FooDB	FooDB
Passiflora edulis	FooDB	FooDB
Pastinaca sativa	FooDB	FooDB
Pediomelum esculentum	FooDB	FooDB
Perideridia oregana	FooDB	FooDB
Persea americana	FooDB	FooDB
Petasites japonicus	FooDB	FooDB
Petroselinum crispum	FooDB	FooDB
Phaseolus coccineus	FooDB	FooDB
Phaseolus lunatus	FooDB	FooDB
Phaseolus vulgaris	FooDB	FooDB
Phoenix dactylifera	FooDB	FooDB
Photinia melanocarpa	FooDB	FooDB
Phyllostachys edulis	FooDB	FooDB
Physalis	FooDB	FooDB
Physalis philadelphica var. immaculata	FooDB	FooDB
Phytolacca americana	FooDB	FooDB
Pimenta dioica	FooDB	FooDB
Pimpinella anisum	FooDB	FooDB
Pinus	FooDB	FooDB
Pinus edulis	FooDB	FooDB
Piper nigrum L.	FooDB	FooDB
Pistacia vera	FooDB	FooDB
Pisum sativum	FooDB	FooDB
Pleurotus ostreatus	FooDB	FooDB
Polygonum alpinum	FooDB	FooDB
Portulaca oleracea	FooDB	FooDB
Pouteria sapota	FooDB	FooDB
Prunus armeniaca	FooDB	FooDB
Prunus avium	FooDB	FooDB
Prunus avium L.	FooDB	FooDB
Prunus cerasus	FooDB	FooDB
Prunus domestica	FooDB	FooDB
Prunus dulcis	FooDB	FooDB
Prunus persica	FooDB	FooDB
Prunus persica var. nucipersica	FooDB	FooDB
Prunus persica var. persica	FooDB	FooDB
Prunus tomentosa	FooDB	FooDB
Prunus virginiana	FooDB	FooDB
Psidium cattleianum	FooDB	FooDB
Psidium guajava	FooDB	FooDB
Psophocarpus tetragonolobus	FooDB	FooDB
Punica granatum	FooDB	FooDB
Pyrus communis	FooDB	FooDB
Pyrus pyrifolia	FooDB	FooDB
Quercus	FooDB	FooDB
Raphanus sativus	FooDB	FooDB
Raphanus sativus var. longipinnatus	FooDB	FooDB
Raphanus sativus var. sativus	FooDB	FooDB
Rheum rhabarbarum	FooDB	FooDB
Ribes aureum	FooDB	FooDB
Ribes glandulosum	FooDB	FooDB
Ribes nigrum	FooDB	FooDB
Ribes rubrum	FooDB	FooDB
Ribes uva-crispa	FooDB	FooDB
Rosa	FooDB	FooDB
Rubus arcticus	FooDB	FooDB
Rubus chamaemorus	FooDB	FooDB
Rubus idaeus	FooDB	FooDB
Rubus occidentalis	FooDB	FooDB
Rubus spectabilis	FooDB	FooDB
Rumex	FooDB	FooDB
Rumex acetosa	FooDB	FooDB
Rumex articus	FooDB	FooDB
Sagittaria latifolia	FooDB	FooDB
Salix pulchra	FooDB	FooDB
Salvia elegans	FooDB	FooDB
Salvia hispanica	FooDB	FooDB
Salvia officinalis	FooDB	FooDB
Salvia rosmarinus	FooDB	FooDB
Sambucus nigra	FooDB	FooDB
Sambucus nigra L.	FooDB	FooDB
Satureja hortensis L.	FooDB	FooDB
Satureja montana	FooDB	FooDB
Scorzonera hispanica	FooDB	FooDB
Secale cereale	FooDB	FooDB
Sechium edule	FooDB	FooDB
Sesamum indicum	FooDB	FooDB
Sesbania bispinosa	FooDB	FooDB
Sinapis alba	FooDB	FooDB
Sisymbrium	FooDB	FooDB
Solanum lycopersicum	FooDB	FooDB
Solanum lycopersicum var. cerasiforme	FooDB	FooDB
Solanum lycopersicum var. lycopersicum	FooDB	FooDB
Solanum melongena	FooDB	FooDB
Solanum quitoense	FooDB	FooDB
Solanum tuberosum	FooDB	FooDB
Sorbus aucuparia	FooDB	FooDB
Sorghum bicolor	FooDB	FooDB
Spinacia oleracea	FooDB	FooDB
Syzygium aromaticum	FooDB	FooDB
Syzygium cumini	FooDB	FooDB
Syzygium jambos	FooDB	FooDB
Tamarindus indica	FooDB	FooDB
Taraxacum officinale	FooDB	FooDB
Tetragonia tetragonioides	FooDB	FooDB
Thelesperma	FooDB	FooDB
Thymus pulegioides	FooDB	FooDB
Thymus vulgaris	FooDB	FooDB
Tilia cordata	FooDB	FooDB
Tilia L.	FooDB	FooDB
Tragopogon porrifolius	FooDB	FooDB
Trigonella foenum-graecum	FooDB	FooDB
Triticum	FooDB	FooDB
Triticum aestivum	FooDB	FooDB
Triticum durum	FooDB	FooDB
Triticum spelta	FooDB	FooDB
Triticum turanicum	FooDB	FooDB
Trypanosoma brucei	LOTUS Database	35616633
Typha angustifolia	FooDB	FooDB
Vaccinium	FooDB	FooDB
Vaccinium angustifolium	FooDB	FooDB
Vaccinium angustifolium X Vaccinium corymbosum	FooDB	FooDB
Vaccinium arboreum	FooDB	FooDB
Vaccinium corymbosum	FooDB	FooDB
Vaccinium deliciosum	FooDB	FooDB
Vaccinium elliottii	FooDB	FooDB
Vaccinium macrocarpon	FooDB	FooDB
Vaccinium myrtilloides	FooDB	FooDB
Vaccinium myrtillus	FooDB	FooDB
Vaccinium ovalifolium	FooDB	FooDB
Vaccinium ovatum	FooDB	FooDB
Vaccinium oxycoccos	FooDB	FooDB
Vaccinium parvifolium	FooDB	FooDB
Vaccinium reticulatum	FooDB	FooDB
Vaccinium stamineum	FooDB	FooDB
Vaccinium uliginosum	FooDB	FooDB
Vaccinium vitis-idaea	FooDB	FooDB
Valerianella locusta	FooDB	FooDB
Vanilla	FooDB	FooDB
Verbena officinalis	FooDB	FooDB
Viburnum edule	FooDB	FooDB
Vicia faba	FooDB	FooDB
Vigna aconitifolia	FooDB	FooDB
Vigna angularis	FooDB	FooDB
Vigna mungo	FooDB	FooDB
Vigna radiata	FooDB	FooDB
Vigna umbellata	FooDB	FooDB
Vigna unguiculata	FooDB	FooDB
Vigna unguiculata ssp. cylindrica	FooDB	FooDB
Vigna unguiculata ssp. unguiculata	FooDB	FooDB
Vigna unguiculata var. sesquipedalis	FooDB	FooDB
Vitis	FooDB	FooDB
Vitis aestivalis	FooDB	FooDB
Vitis labrusca	FooDB	FooDB
Vitis rotundifolia	FooDB	FooDB
Vitis vinifera L.	FooDB	FooDB
Xanthosoma sagittifolium	FooDB	FooDB
Zea mays L.	FooDB	FooDB
Zingiber officinale	FooDB	FooDB
Zizania	FooDB	FooDB
Zizania aquatica	FooDB	FooDB
Ziziphus zizyphus	FooDB	FooDB

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 32:0 (CHEBI:72999 )
Diacylglycerophosphocholines (LMGP01010564 )

Physical Properties

State

Solid

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
Water Solubility	2.4e-05 g/L	ALOGPS
logP	5.29	ALOGPS
logP	8.11	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	215.87 m³·mol⁻¹	ChemAxon
Polarizability	92 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

External Links

HMDB ID

HMDB0000564

DrugBank ID

DB09114

Phenol Explorer Compound ID

Not Available

FoodDB ID

FDB022121

KNApSAcK ID

Not Available

Chemspider ID

398235

KEGG Compound ID

C00157

BioCyc ID

1-2-DIPALMITOYLPHOSPHATIDYLCHOLINE

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

5548

PubChem Compound

452110

PDB ID

Not Available

ChEBI ID

72999

Good Scents ID

Not Available

References

General References

Sosnowski TR, Kolinski M, Gradon L: Alteration of surface properties of dipalmitoyl phosphatidylcholine by benzo[a]pyrene: a model of pulmonary effects of diesel exhaust inhalation. J Biomed Nanotechnol. 2012 Oct;8(5):818-25. doi: 10.1166/jbn.2012.1436. [PubMed:22888753 ]

Showing NP-Card for PC(16:0/16:0) (NP0000429)

MOL for NP0000429 (PC(16:0/16:0))

3D MOL for NP0000429 (PC(16:0/16:0))

3D SDF for NP0000429 (PC(16:0/16:0))

3D-SDF for NP0000429 (PC(16:0/16:0))

PDB for NP0000429 (PC(16:0/16:0))

3D PDB for NP0000429 (PC(16:0/16:0))

SMILES for NP0000429 (PC(16:0/16:0))

INCHI for NP0000429 (PC(16:0/16:0))

Structure for NP0000429 (PC(16:0/16:0))

3D Structure for NP0000429 (PC(16:0/16:0))