Jump To Section:

Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References enzymes (77)transporters (1) Show 78 proteins XML

enzymes (77)transporters (1) Show 78 proteins

Show more...Show more...Show more...Show more...Show more...Show more...

Record Information

Version

5.0

Status

Detected and Quantified

Creation Date

2008-09-12 01:27:38 UTC

Update Date

2023-07-07 20:53:58 UTC

HMDB ID

HMDB0007879

Secondary Accession Numbers

HMDB07879

Metabolite Identification

Common Name

PC(34:1)

Description

PC(14:0/20:1(11Z)) 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(14:0/20:1(11Z)), in particular, consists of one chain of myristic acid at the C-1 position and one chain of eicosenoic acid at the C-2 position. The myristic acid moiety is derived from nutmeg and butter, while the eicosenoic acid moiety is derived from vegetable oils and cod 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

  Mrv0541 02231221492D          

 53 52  0  0  1  0            999 V2000
   16.8287  -14.6096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1235  -15.0167    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.4183  -14.6096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5339  -15.0167    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.7132  -15.0167    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.1235  -15.8310    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.2391  -14.6096    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   18.6462  -15.3147    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   17.8319  -13.9044    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.9442  -14.2024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.6494  -14.6096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3546  -14.2024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.0598  -14.6096    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   20.6526  -15.3147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7419  -13.6882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7649  -15.0167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7105  -15.0167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4250  -14.6042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1395  -15.0167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8540  -14.6042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5684  -15.0167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2829  -14.6042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9974  -15.0167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7118  -14.6042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4263  -15.0167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1408  -14.6042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8553  -15.0167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5698  -14.6042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2842  -15.0167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9987  -14.6042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9987  -13.7792    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8340  -16.2435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5485  -15.8310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2629  -16.2435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9774  -15.8310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6919  -16.2435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4063  -15.8310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1208  -16.2435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8353  -15.8310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5498  -16.2435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2643  -16.2435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9787  -15.8310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6932  -16.2435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4077  -15.8310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1222  -16.2435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8367  -15.8310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5512  -16.2435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2656  -15.8310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9801  -16.2435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6946  -15.8310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4090  -16.2435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4090  -17.0685    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.7359  -15.6260    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  1  4  1  0  0  0  0
  3  5  1  0  0  0  0
  2  6  1  6  0  0  0
  4  7  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
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 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  5  1  0  0  0  0
 30 31  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  2  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
 51  6  1  0  0  0  0
 51 52  2  0  0  0  0
  2 53  1  1  0  0  0
M  CHG  2   8  -1  13   1
M  END

HMDB0007879
     RDKit          3D
PC(14:0/20:1(11Z))
134133  0  0  0  0  0  0  0  0999 V2000
   -1.7874   -1.2076   -7.0326 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5054    0.0306   -6.5083 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5728    1.0588   -7.6129 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2694    2.3233   -7.1727 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5757    2.9608   -6.0100 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2380    4.2590   -5.5631 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4448    4.7638   -4.4024 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9243    6.0741   -3.8314 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2865    6.0891   -3.3335 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6490    6.3457   -2.0931 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6719    6.6534   -1.0364 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8619    5.6042    0.0483 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8784    5.7812    1.1689 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1214    4.7224    2.2514 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0716    4.9354    3.2874 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1169    4.0180    4.4613 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0251    2.5571    4.0592 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0172    1.6472    5.2384 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9887    0.1815    4.9244 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8487   -0.2749    4.1280 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0654    0.4752    3.7097 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6976   -1.6249    3.7636 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4268   -2.0224    2.9582 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1880   -2.5888    1.7017 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7386   -3.0261    0.7462 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6807   -2.2240    0.1321 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7196   -1.0061    0.4591 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6320   -2.7649   -0.8943 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3638   -4.2601   -0.9869 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2261   -4.9160   -2.0062 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9770   -6.3526   -2.1615 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8341   -6.9366   -2.8200 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4272   -6.6225   -2.5663 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0459   -5.3209   -3.1119 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5067   -5.0638   -2.7231 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9097   -3.7290   -3.2935 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3519   -3.4103   -2.9500 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5680   -3.3690   -1.4645 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0413   -3.0350   -1.2000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2539   -3.0039    0.3173 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2498   -3.0933    3.6748 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3030   -3.3969    2.8183 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3511   -4.5531    3.4339 P   0  0  0  0  0  5  0  0  0  0  0  0
    2.6900   -5.7909    3.9276 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4279   -4.9830    2.1867 O   0  0  0  0  0  1  0  0  0  0  0  0
    4.3437   -3.8828    4.6590 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1019   -2.9098    4.0040 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0407   -2.1916    4.9238 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3831   -1.5055    5.9940 N   0  0  0  0  0  4  0  0  0  0  0  0
    4.3443   -0.6193    5.4947 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7618   -2.3933    6.9431 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3729   -0.6269    6.6281 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1552   -1.6812   -6.2605 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1639   -0.8960   -7.9094 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5231   -1.9414   -7.3966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5299   -0.2784   -6.2644 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9582    0.4368   -5.6186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5383    1.2659   -7.9807 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0850    0.5884   -8.4848 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1713    3.0324   -8.0442 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3286    2.1263   -7.0065 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5126    3.1805   -6.2098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6511    2.2798   -5.1340 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2747    4.9982   -6.4057 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2581    4.0195   -5.2358 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4718    4.0240   -3.5923 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4032    4.9405   -4.7709 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1593    6.4153   -3.1151 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8588    6.8465   -4.6732 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1024    5.8671   -4.0518 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7330    6.3317   -1.8268 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9364    7.6489   -0.5632 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6270    6.6742   -1.3169 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8816    5.7209    0.4837 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7040    4.6144   -0.4211 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8633    5.5901    0.7352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8989    6.7782    1.6115 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1134    3.7521    1.7554 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1175    4.9340    2.6864 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1967    5.9866    3.6622 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0436    4.9041    2.8702 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2584    4.2756    5.1163 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0355    4.2233    5.0284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1643    2.3573    3.4212 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9391    2.3473    3.4377 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9086    1.8618    5.8978 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1437    1.9271    5.8996 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9347   -0.1044    4.4024 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0538   -0.3480    5.9113 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0594   -1.1549    2.6920 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9291   -3.3919    1.9291 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8100   -1.8056    1.1742 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6750   -2.6053   -0.5746 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4930   -2.2974   -1.8745 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3259   -4.4631   -0.9184 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7767   -4.6589    0.0232 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1230   -4.3680   -2.9842 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3204   -4.7308   -1.7325 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9138   -6.7785   -2.7089 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1476   -6.8795   -1.1279 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9191   -8.0957   -2.6877 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0160   -6.9078   -3.9744 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1637   -6.7018   -1.4675 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2654   -7.4065   -3.0266 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1551   -5.5021   -4.2614 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5775   -4.4679   -3.0359 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5816   -5.0033   -1.6123 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0980   -5.8691   -3.1573 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7631   -3.7425   -4.3879 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2562   -2.9153   -2.8908 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0171   -4.1898   -3.3754 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5898   -2.4117   -3.3499 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9419   -2.6239   -0.9585 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4058   -4.3732   -1.0176 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7149   -3.7705   -1.6406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2676   -2.0222   -1.5879 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2303   -3.4481    0.5782 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2647   -1.9522    0.6635 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4088   -3.5391    0.8025 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6823   -2.6514    4.5949 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6195   -3.9414    3.9374 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4601   -2.1782    3.4688 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7065   -3.4416    3.2394 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6098   -1.4413    4.3368 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7450   -2.9287    5.3436 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8508    0.1253    4.8336 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5466   -1.1788    4.9994 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9169   -0.0206    6.3439 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0765   -2.0490    7.9496 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6530   -2.3485    6.9158 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1281   -3.4323    6.8213 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0054   -0.3239    7.6243 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4703    0.2531    5.9810 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3371   -1.1438    6.6649 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  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 26 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 23 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 43 45  1  0
 43 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 49 51  1  0
 49 52  1  0
  1 53  1  0
  1 54  1  0
  1 55  1  0
  2 56  1  0
  2 57  1  0
  3 58  1  0
  3 59  1  0
  4 60  1  0
  4 61  1  0
  5 62  1  0
  5 63  1  0
  6 64  1  0
  6 65  1  0
  7 66  1  0
  7 67  1  0
  8 68  1  0
  8 69  1  0
  9 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
 16 82  1  0
 16 83  1  0
 17 84  1  0
 17 85  1  0
 18 86  1  0
 18 87  1  0
 19 88  1  0
 19 89  1  0
 23 90  1  6
 24 91  1  0
 24 92  1  0
 28 93  1  0
 28 94  1  0
 29 95  1  0
 29 96  1  0
 30 97  1  0
 30 98  1  0
 31 99  1  0
 31100  1  0
 32101  1  0
 32102  1  0
 33103  1  0
 33104  1  0
 34105  1  0
 34106  1  0
 35107  1  0
 35108  1  0
 36109  1  0
 36110  1  0
 37111  1  0
 37112  1  0
 38113  1  0
 38114  1  0
 39115  1  0
 39116  1  0
 40117  1  0
 40118  1  0
 40119  1  0
 41120  1  0
 41121  1  0
 47122  1  0
 47123  1  0
 48124  1  0
 48125  1  0
 50126  1  0
 50127  1  0
 50128  1  0
 51129  1  0
 51130  1  0
 51131  1  0
 52132  1  0
 52133  1  0
 52134  1  0
M  CHG  2  45  -1  49   1
M  END

  Mrv0541 02231221492D          

 53 52  0  0  1  0            999 V2000
   16.8287  -14.6096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1235  -15.0167    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.4183  -14.6096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5339  -15.0167    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.7132  -15.0167    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.1235  -15.8310    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.2391  -14.6096    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   18.6462  -15.3147    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   17.8319  -13.9044    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.9442  -14.2024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.6494  -14.6096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3546  -14.2024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.0598  -14.6096    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   20.6526  -15.3147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7419  -13.6882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7649  -15.0167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7105  -15.0167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4250  -14.6042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1395  -15.0167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8540  -14.6042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5684  -15.0167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2829  -14.6042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9974  -15.0167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7118  -14.6042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4263  -15.0167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1408  -14.6042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8553  -15.0167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5698  -14.6042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2842  -15.0167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9987  -14.6042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9987  -13.7792    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8340  -16.2435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5485  -15.8310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2629  -16.2435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9774  -15.8310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6919  -16.2435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4063  -15.8310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1208  -16.2435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8353  -15.8310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5498  -16.2435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2643  -16.2435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9787  -15.8310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6932  -16.2435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4077  -15.8310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1222  -16.2435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8367  -15.8310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5512  -16.2435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2656  -15.8310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9801  -16.2435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6946  -15.8310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4090  -16.2435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4090  -17.0685    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.7359  -15.6260    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  1  4  1  0  0  0  0
  3  5  1  0  0  0  0
  2  6  1  6  0  0  0
  4  7  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
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 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  5  1  0  0  0  0
 30 31  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  2  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
 51  6  1  0  0  0  0
 51 52  2  0  0  0  0
  2 53  1  1  0  0  0
M  CHG  2   8  -1  13   1
M  END
> <DATABASE_ID>
HMDB0007879

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCCCCCCCCCC(=O)OC[C@]([H])(COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCC\C=C/CCCCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C42H82NO8P/c1-6-8-10-12-14-16-18-19-20-21-22-23-25-27-29-31-33-35-42(45)51-40(39-50-52(46,47)49-37-36-43(3,4)5)38-48-41(44)34-32-30-28-26-24-17-15-13-11-9-7-2/h19-20,40H,6-18,21-39H2,1-5H3/b20-19-/t40-/m1/s1

> <INCHI_KEY>
DMEBDXIQFIKNQR-OIJJMQLXSA-N

> <FORMULA>
C42H82NO8P

> <MOLECULAR_WEIGHT>
760.0761

> <EXACT_MASS>
759.577805117

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
93.84795638200768

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2-{[(2R)-2-[(11Z)-icos-11-enoyloxy]-3-(tetradecanoyloxy)propyl phosphonato]oxy}ethyl)trimethylazanium

> <ALOGPS_LOGP>
5.58

> <JCHEM_LOGP>
8.641012052528252

> <ALOGPS_LOGS>
-7.60

> <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>
226.18370000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
41

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.06e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
lecithin

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0007879
     RDKit          3D
PC(14:0/20:1(11Z))
134133  0  0  0  0  0  0  0  0999 V2000
   -1.7874   -1.2076   -7.0326 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5054    0.0306   -6.5083 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5728    1.0588   -7.6129 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2694    2.3233   -7.1727 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5757    2.9608   -6.0100 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2380    4.2590   -5.5631 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4448    4.7638   -4.4024 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9243    6.0741   -3.8314 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2865    6.0891   -3.3335 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6490    6.3457   -2.0931 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6719    6.6534   -1.0364 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8619    5.6042    0.0483 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8784    5.7812    1.1689 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1214    4.7224    2.2514 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0716    4.9354    3.2874 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1169    4.0180    4.4613 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0251    2.5571    4.0592 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0172    1.6472    5.2384 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9887    0.1815    4.9244 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8487   -0.2749    4.1280 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0654    0.4752    3.7097 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6976   -1.6249    3.7636 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4268   -2.0224    2.9582 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1880   -2.5888    1.7017 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7386   -3.0261    0.7462 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6807   -2.2240    0.1321 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7196   -1.0061    0.4591 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6320   -2.7649   -0.8943 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3638   -4.2601   -0.9869 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2261   -4.9160   -2.0062 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9770   -6.3526   -2.1615 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8341   -6.9366   -2.8200 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4272   -6.6225   -2.5663 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0459   -5.3209   -3.1119 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5067   -5.0638   -2.7231 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9097   -3.7290   -3.2935 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3519   -3.4103   -2.9500 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5680   -3.3690   -1.4645 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0413   -3.0350   -1.2000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2539   -3.0039    0.3173 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2498   -3.0933    3.6748 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3030   -3.3969    2.8183 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3511   -4.5531    3.4339 P   0  0  0  0  0  5  0  0  0  0  0  0
    2.6900   -5.7909    3.9276 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4279   -4.9830    2.1867 O   0  0  0  0  0  1  0  0  0  0  0  0
    4.3437   -3.8828    4.6590 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1019   -2.9098    4.0040 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0407   -2.1916    4.9238 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3831   -1.5055    5.9940 N   0  0  0  0  0  4  0  0  0  0  0  0
    4.3443   -0.6193    5.4947 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7618   -2.3933    6.9431 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3729   -0.6269    6.6281 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1552   -1.6812   -6.2605 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1639   -0.8960   -7.9094 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5231   -1.9414   -7.3966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5299   -0.2784   -6.2644 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9582    0.4368   -5.6186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5383    1.2659   -7.9807 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0850    0.5884   -8.4848 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1713    3.0324   -8.0442 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3286    2.1263   -7.0065 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5126    3.1805   -6.2098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6511    2.2798   -5.1340 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2747    4.9982   -6.4057 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2581    4.0195   -5.2358 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4718    4.0240   -3.5923 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4032    4.9405   -4.7709 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1593    6.4153   -3.1151 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8588    6.8465   -4.6732 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1024    5.8671   -4.0518 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7330    6.3317   -1.8268 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9364    7.6489   -0.5632 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6270    6.6742   -1.3169 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8816    5.7209    0.4837 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7040    4.6144   -0.4211 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8633    5.5901    0.7352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8989    6.7782    1.6115 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1134    3.7521    1.7554 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1175    4.9340    2.6864 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1967    5.9866    3.6622 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0436    4.9041    2.8702 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2584    4.2756    5.1163 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0355    4.2233    5.0284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1643    2.3573    3.4212 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9391    2.3473    3.4377 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9086    1.8618    5.8978 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1437    1.9271    5.8996 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9347   -0.1044    4.4024 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0538   -0.3480    5.9113 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0594   -1.1549    2.6920 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9291   -3.3919    1.9291 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8100   -1.8056    1.1742 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6750   -2.6053   -0.5746 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4930   -2.2974   -1.8745 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3259   -4.4631   -0.9184 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7767   -4.6589    0.0232 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1230   -4.3680   -2.9842 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3204   -4.7308   -1.7325 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9138   -6.7785   -2.7089 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1476   -6.8795   -1.1279 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9191   -8.0957   -2.6877 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0160   -6.9078   -3.9744 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1637   -6.7018   -1.4675 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2654   -7.4065   -3.0266 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1551   -5.5021   -4.2614 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5775   -4.4679   -3.0359 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5816   -5.0033   -1.6123 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0980   -5.8691   -3.1573 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7631   -3.7425   -4.3879 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2562   -2.9153   -2.8908 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0171   -4.1898   -3.3754 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5898   -2.4117   -3.3499 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9419   -2.6239   -0.9585 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4058   -4.3732   -1.0176 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7149   -3.7705   -1.6406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2676   -2.0222   -1.5879 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2303   -3.4481    0.5782 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2647   -1.9522    0.6635 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4088   -3.5391    0.8025 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6823   -2.6514    4.5949 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6195   -3.9414    3.9374 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4601   -2.1782    3.4688 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7065   -3.4416    3.2394 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6098   -1.4413    4.3368 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7450   -2.9287    5.3436 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8508    0.1253    4.8336 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5466   -1.1788    4.9994 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9169   -0.0206    6.3439 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0765   -2.0490    7.9496 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6530   -2.3485    6.9158 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1281   -3.4323    6.8213 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0054   -0.3239    7.6243 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4703    0.2531    5.9810 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3371   -1.1438    6.6649 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  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 26 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 23 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 43 45  1  0
 43 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 49 51  1  0
 49 52  1  0
  1 53  1  0
  1 54  1  0
  1 55  1  0
  2 56  1  0
  2 57  1  0
  3 58  1  0
  3 59  1  0
  4 60  1  0
  4 61  1  0
  5 62  1  0
  5 63  1  0
  6 64  1  0
  6 65  1  0
  7 66  1  0
  7 67  1  0
  8 68  1  0
  8 69  1  0
  9 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
 16 82  1  0
 16 83  1  0
 17 84  1  0
 17 85  1  0
 18 86  1  0
 18 87  1  0
 19 88  1  0
 19 89  1  0
 23 90  1  6
 24 91  1  0
 24 92  1  0
 28 93  1  0
 28 94  1  0
 29 95  1  0
 29 96  1  0
 30 97  1  0
 30 98  1  0
 31 99  1  0
 31100  1  0
 32101  1  0
 32102  1  0
 33103  1  0
 33104  1  0
 34105  1  0
 34106  1  0
 35107  1  0
 35108  1  0
 36109  1  0
 36110  1  0
 37111  1  0
 37112  1  0
 38113  1  0
 38114  1  0
 39115  1  0
 39116  1  0
 40117  1  0
 40118  1  0
 40119  1  0
 41120  1  0
 41121  1  0
 47122  1  0
 47123  1  0
 48124  1  0
 48125  1  0
 50126  1  0
 50127  1  0
 50128  1  0
 51129  1  0
 51130  1  0
 51131  1  0
 52132  1  0
 52133  1  0
 52134  1  0
M  CHG  2  45  -1  49   1
M  END

HEADER    PROTEIN                                 23-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-FEB-12         0                                  
HETATM    1  C   UNK     0      31.414 -27.271   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      30.097 -28.031   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      28.781 -27.271   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0      32.730 -28.031   0.000  0.00  0.00           O+0
HETATM    5  O   UNK     0      27.465 -28.031   0.000  0.00  0.00           O+0
HETATM    6  O   UNK     0      30.097 -29.551   0.000  0.00  0.00           O+0
HETATM    7  P   UNK     0      34.046 -27.271   0.000  0.00  0.00           P+0
HETATM    8  O   UNK     0      34.806 -28.587   0.000  0.00  0.00           O-1
HETATM    9  O   UNK     0      33.286 -25.955   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0      35.363 -26.511   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0      36.679 -27.271   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      37.995 -26.511   0.000  0.00  0.00           C+0
HETATM   13  N   UNK     0      39.312 -27.271   0.000  0.00  0.00           N+1
HETATM   14  C   UNK     0      38.552 -28.587   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      40.585 -25.551   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      40.628 -28.031   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       8.793 -28.031   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      10.127 -27.261   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      11.460 -28.031   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      12.794 -27.261   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      14.128 -28.031   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      15.461 -27.261   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      16.795 -28.031   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      18.129 -27.261   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      19.462 -28.031   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      20.796 -27.261   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      22.130 -28.031   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      23.464 -27.261   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      24.797 -28.031   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      26.131 -27.261   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      26.131 -25.721   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0       3.423 -30.321   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       4.757 -29.551   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       6.091 -30.321   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       7.424 -29.551   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       8.758 -30.321   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      10.092 -29.551   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      11.425 -30.321   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      12.759 -29.551   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      14.093 -30.321   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      15.427 -30.321   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      16.760 -29.551   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      18.094 -30.321   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      19.428 -29.551   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      20.761 -30.321   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      22.095 -29.551   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      23.429 -30.321   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      24.762 -29.551   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      26.096 -30.321   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      27.430 -29.551   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      28.763 -30.321   0.000  0.00  0.00           C+0
HETATM   52  O   UNK     0      28.763 -31.861   0.000  0.00  0.00           O+0
HETATM   53  H   UNK     0      31.240 -29.169   0.000  0.00  0.00           H+0
CONECT    1    2    4                                                       
CONECT    2    1    3    6   53                                             
CONECT    3    2    5                                                       
CONECT    4    1    7                                                       
CONECT    5    3   30                                                       
CONECT    6    2   51                                                       
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   18                                                            
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   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    5   31                                                  
CONECT   31   30                                                            
CONECT   32   33                                                            
CONECT   33   32   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   39                                                       
CONECT   39   38   40                                                       
CONECT   40   39   41                                                       
CONECT   41   40   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    6   52                                                  
CONECT   52   51                                                            
CONECT   53    2                                                            
MASTER        0    0    0    0    0    0    0    0   53    0  104    0
END

COMPND    HMDB0007879
HETATM    1  C1  UNL     1      -1.787  -1.208  -7.033  1.00  0.00           C  
HETATM    2  C2  UNL     1      -2.505   0.031  -6.508  1.00  0.00           C  
HETATM    3  C3  UNL     1      -2.573   1.059  -7.613  1.00  0.00           C  
HETATM    4  C4  UNL     1      -3.269   2.323  -7.173  1.00  0.00           C  
HETATM    5  C5  UNL     1      -2.576   2.961  -6.010  1.00  0.00           C  
HETATM    6  C6  UNL     1      -3.238   4.259  -5.563  1.00  0.00           C  
HETATM    7  C7  UNL     1      -2.445   4.764  -4.402  1.00  0.00           C  
HETATM    8  C8  UNL     1      -2.924   6.074  -3.831  1.00  0.00           C  
HETATM    9  C9  UNL     1      -4.286   6.089  -3.334  1.00  0.00           C  
HETATM   10  C10 UNL     1      -4.649   6.346  -2.093  1.00  0.00           C  
HETATM   11  C11 UNL     1      -3.672   6.653  -1.036  1.00  0.00           C  
HETATM   12  C12 UNL     1      -3.862   5.604   0.048  1.00  0.00           C  
HETATM   13  C13 UNL     1      -2.878   5.781   1.169  1.00  0.00           C  
HETATM   14  C14 UNL     1      -3.121   4.722   2.251  1.00  0.00           C  
HETATM   15  C15 UNL     1      -2.072   4.935   3.287  1.00  0.00           C  
HETATM   16  C16 UNL     1      -2.117   4.018   4.461  1.00  0.00           C  
HETATM   17  C17 UNL     1      -2.025   2.557   4.059  1.00  0.00           C  
HETATM   18  C18 UNL     1      -2.017   1.647   5.238  1.00  0.00           C  
HETATM   19  C19 UNL     1      -1.989   0.181   4.924  1.00  0.00           C  
HETATM   20  C20 UNL     1      -0.849  -0.275   4.128  1.00  0.00           C  
HETATM   21  O1  UNL     1       0.065   0.475   3.710  1.00  0.00           O  
HETATM   22  O2  UNL     1      -0.698  -1.625   3.764  1.00  0.00           O  
HETATM   23  C21 UNL     1       0.427  -2.022   2.958  1.00  0.00           C  
HETATM   24  C22 UNL     1      -0.188  -2.589   1.702  1.00  0.00           C  
HETATM   25  O3  UNL     1       0.739  -3.026   0.746  1.00  0.00           O  
HETATM   26  C23 UNL     1       1.681  -2.224   0.132  1.00  0.00           C  
HETATM   27  O4  UNL     1       1.720  -1.006   0.459  1.00  0.00           O  
HETATM   28  C24 UNL     1       2.632  -2.765  -0.894  1.00  0.00           C  
HETATM   29  C25 UNL     1       2.364  -4.260  -0.987  1.00  0.00           C  
HETATM   30  C26 UNL     1       3.226  -4.916  -2.006  1.00  0.00           C  
HETATM   31  C27 UNL     1       2.977  -6.353  -2.162  1.00  0.00           C  
HETATM   32  C28 UNL     1       1.834  -6.937  -2.820  1.00  0.00           C  
HETATM   33  C29 UNL     1       0.427  -6.622  -2.566  1.00  0.00           C  
HETATM   34  C30 UNL     1      -0.046  -5.321  -3.112  1.00  0.00           C  
HETATM   35  C31 UNL     1      -1.507  -5.064  -2.723  1.00  0.00           C  
HETATM   36  C32 UNL     1      -1.910  -3.729  -3.294  1.00  0.00           C  
HETATM   37  C33 UNL     1      -3.352  -3.410  -2.950  1.00  0.00           C  
HETATM   38  C34 UNL     1      -3.568  -3.369  -1.465  1.00  0.00           C  
HETATM   39  C35 UNL     1      -5.041  -3.035  -1.200  1.00  0.00           C  
HETATM   40  C36 UNL     1      -5.254  -3.004   0.317  1.00  0.00           C  
HETATM   41  C37 UNL     1       1.250  -3.093   3.675  1.00  0.00           C  
HETATM   42  O5  UNL     1       2.303  -3.397   2.818  1.00  0.00           O  
HETATM   43  P1  UNL     1       3.351  -4.553   3.434  1.00  0.00           P  
HETATM   44  O6  UNL     1       2.690  -5.791   3.928  1.00  0.00           O  
HETATM   45  O7  UNL     1       4.428  -4.983   2.187  1.00  0.00           O1-
HETATM   46  O8  UNL     1       4.344  -3.883   4.659  1.00  0.00           O  
HETATM   47  C38 UNL     1       5.102  -2.910   4.004  1.00  0.00           C  
HETATM   48  C39 UNL     1       6.041  -2.192   4.924  1.00  0.00           C  
HETATM   49  N1  UNL     1       5.383  -1.505   5.994  1.00  0.00           N1+
HETATM   50  C40 UNL     1       4.344  -0.619   5.495  1.00  0.00           C  
HETATM   51  C41 UNL     1       4.762  -2.393   6.943  1.00  0.00           C  
HETATM   52  C42 UNL     1       6.373  -0.627   6.628  1.00  0.00           C  
HETATM   53  H1  UNL     1      -1.155  -1.681  -6.261  1.00  0.00           H  
HETATM   54  H2  UNL     1      -1.164  -0.896  -7.909  1.00  0.00           H  
HETATM   55  H3  UNL     1      -2.523  -1.941  -7.397  1.00  0.00           H  
HETATM   56  H4  UNL     1      -3.530  -0.278  -6.264  1.00  0.00           H  
HETATM   57  H5  UNL     1      -1.958   0.437  -5.619  1.00  0.00           H  
HETATM   58  H6  UNL     1      -1.538   1.266  -7.981  1.00  0.00           H  
HETATM   59  H7  UNL     1      -3.085   0.588  -8.485  1.00  0.00           H  
HETATM   60  H8  UNL     1      -3.171   3.032  -8.044  1.00  0.00           H  
HETATM   61  H9  UNL     1      -4.329   2.126  -7.007  1.00  0.00           H  
HETATM   62  H10 UNL     1      -1.513   3.181  -6.210  1.00  0.00           H  
HETATM   63  H11 UNL     1      -2.651   2.280  -5.134  1.00  0.00           H  
HETATM   64  H12 UNL     1      -3.275   4.998  -6.406  1.00  0.00           H  
HETATM   65  H13 UNL     1      -4.258   4.019  -5.236  1.00  0.00           H  
HETATM   66  H14 UNL     1      -2.472   4.024  -3.592  1.00  0.00           H  
HETATM   67  H15 UNL     1      -1.403   4.941  -4.771  1.00  0.00           H  
HETATM   68  H16 UNL     1      -2.159   6.415  -3.115  1.00  0.00           H  
HETATM   69  H17 UNL     1      -2.859   6.846  -4.673  1.00  0.00           H  
HETATM   70  H18 UNL     1      -5.102   5.867  -4.052  1.00  0.00           H  
HETATM   71  H19 UNL     1      -5.733   6.332  -1.827  1.00  0.00           H  
HETATM   72  H20 UNL     1      -3.936   7.649  -0.563  1.00  0.00           H  
HETATM   73  H21 UNL     1      -2.627   6.674  -1.317  1.00  0.00           H  
HETATM   74  H22 UNL     1      -4.882   5.721   0.484  1.00  0.00           H  
HETATM   75  H23 UNL     1      -3.704   4.614  -0.421  1.00  0.00           H  
HETATM   76  H24 UNL     1      -1.863   5.590   0.735  1.00  0.00           H  
HETATM   77  H25 UNL     1      -2.899   6.778   1.612  1.00  0.00           H  
HETATM   78  H26 UNL     1      -3.113   3.752   1.755  1.00  0.00           H  
HETATM   79  H27 UNL     1      -4.117   4.934   2.686  1.00  0.00           H  
HETATM   80  H28 UNL     1      -2.197   5.987   3.662  1.00  0.00           H  
HETATM   81  H29 UNL     1      -1.044   4.904   2.870  1.00  0.00           H  
HETATM   82  H30 UNL     1      -1.258   4.276   5.116  1.00  0.00           H  
HETATM   83  H31 UNL     1      -3.035   4.223   5.028  1.00  0.00           H  
HETATM   84  H32 UNL     1      -1.164   2.357   3.421  1.00  0.00           H  
HETATM   85  H33 UNL     1      -2.939   2.347   3.438  1.00  0.00           H  
HETATM   86  H34 UNL     1      -2.909   1.862   5.898  1.00  0.00           H  
HETATM   87  H35 UNL     1      -1.144   1.927   5.900  1.00  0.00           H  
HETATM   88  H36 UNL     1      -2.935  -0.104   4.402  1.00  0.00           H  
HETATM   89  H37 UNL     1      -2.054  -0.348   5.911  1.00  0.00           H  
HETATM   90  H38 UNL     1       1.059  -1.155   2.692  1.00  0.00           H  
HETATM   91  H39 UNL     1      -0.929  -3.392   1.929  1.00  0.00           H  
HETATM   92  H40 UNL     1      -0.810  -1.806   1.174  1.00  0.00           H  
HETATM   93  H41 UNL     1       3.675  -2.605  -0.575  1.00  0.00           H  
HETATM   94  H42 UNL     1       2.493  -2.297  -1.874  1.00  0.00           H  
HETATM   95  H43 UNL     1       1.326  -4.463  -0.918  1.00  0.00           H  
HETATM   96  H44 UNL     1       2.777  -4.659   0.023  1.00  0.00           H  
HETATM   97  H45 UNL     1       3.123  -4.368  -2.984  1.00  0.00           H  
HETATM   98  H46 UNL     1       4.320  -4.731  -1.733  1.00  0.00           H  
HETATM   99  H47 UNL     1       3.914  -6.779  -2.709  1.00  0.00           H  
HETATM  100  H48 UNL     1       3.148  -6.880  -1.128  1.00  0.00           H  
HETATM  101  H49 UNL     1       1.919  -8.096  -2.688  1.00  0.00           H  
HETATM  102  H50 UNL     1       2.016  -6.908  -3.974  1.00  0.00           H  
HETATM  103  H51 UNL     1       0.164  -6.702  -1.467  1.00  0.00           H  
HETATM  104  H52 UNL     1      -0.265  -7.406  -3.027  1.00  0.00           H  
HETATM  105  H53 UNL     1      -0.155  -5.502  -4.261  1.00  0.00           H  
HETATM  106  H54 UNL     1       0.578  -4.468  -3.036  1.00  0.00           H  
HETATM  107  H55 UNL     1      -1.582  -5.003  -1.612  1.00  0.00           H  
HETATM  108  H56 UNL     1      -2.098  -5.869  -3.157  1.00  0.00           H  
HETATM  109  H57 UNL     1      -1.763  -3.742  -4.388  1.00  0.00           H  
HETATM  110  H58 UNL     1      -1.256  -2.915  -2.891  1.00  0.00           H  
HETATM  111  H59 UNL     1      -4.017  -4.190  -3.375  1.00  0.00           H  
HETATM  112  H60 UNL     1      -3.590  -2.412  -3.350  1.00  0.00           H  
HETATM  113  H61 UNL     1      -2.942  -2.624  -0.959  1.00  0.00           H  
HETATM  114  H62 UNL     1      -3.406  -4.373  -1.018  1.00  0.00           H  
HETATM  115  H63 UNL     1      -5.715  -3.771  -1.641  1.00  0.00           H  
HETATM  116  H64 UNL     1      -5.268  -2.022  -1.588  1.00  0.00           H  
HETATM  117  H65 UNL     1      -6.230  -3.448   0.578  1.00  0.00           H  
HETATM  118  H66 UNL     1      -5.265  -1.952   0.663  1.00  0.00           H  
HETATM  119  H67 UNL     1      -4.409  -3.539   0.802  1.00  0.00           H  
HETATM  120  H68 UNL     1       1.682  -2.651   4.595  1.00  0.00           H  
HETATM  121  H69 UNL     1       0.620  -3.941   3.937  1.00  0.00           H  
HETATM  122  H70 UNL     1       4.460  -2.178   3.469  1.00  0.00           H  
HETATM  123  H71 UNL     1       5.707  -3.442   3.239  1.00  0.00           H  
HETATM  124  H72 UNL     1       6.610  -1.441   4.337  1.00  0.00           H  
HETATM  125  H73 UNL     1       6.745  -2.929   5.344  1.00  0.00           H  
HETATM  126  H74 UNL     1       4.851   0.125   4.834  1.00  0.00           H  
HETATM  127  H75 UNL     1       3.547  -1.179   4.999  1.00  0.00           H  
HETATM  128  H76 UNL     1       3.917  -0.021   6.344  1.00  0.00           H  
HETATM  129  H77 UNL     1       5.077  -2.049   7.950  1.00  0.00           H  
HETATM  130  H78 UNL     1       3.653  -2.348   6.916  1.00  0.00           H  
HETATM  131  H79 UNL     1       5.128  -3.432   6.821  1.00  0.00           H  
HETATM  132  H80 UNL     1       6.005  -0.324   7.624  1.00  0.00           H  
HETATM  133  H81 UNL     1       6.470   0.253   5.981  1.00  0.00           H  
HETATM  134  H82 UNL     1       7.337  -1.144   6.665  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   64   65
CONECT    7    8   66   67
CONECT    8    9   68   69
CONECT    9   10   10   70
CONECT   10   11   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   82   83
CONECT   17   18   84   85
CONECT   18   19   86   87
CONECT   19   20   88   89
CONECT   20   21   21   22
CONECT   22   23
CONECT   23   24   41   90
CONECT   24   25   91   92
CONECT   25   26
CONECT   26   27   27   28
CONECT   28   29   93   94
CONECT   29   30   95   96
CONECT   30   31   97   98
CONECT   31   32   99  100
CONECT   32   33  101  102
CONECT   33   34  103  104
CONECT   34   35  105  106
CONECT   35   36  107  108
CONECT   36   37  109  110
CONECT   37   38  111  112
CONECT   38   39  113  114
CONECT   39   40  115  116
CONECT   40  117  118  119
CONECT   41   42  120  121
CONECT   42   43
CONECT   43   44   44   45   46
CONECT   46   47
CONECT   47   48  122  123
CONECT   48   49  124  125
CONECT   49   50   51   52
CONECT   50  126  127  128
CONECT   51  129  130  131
CONECT   52  132  133  134
END

HMDB0007879
     RDKit          3D
PC(14:0/20:1(11Z))
134133  0  0  0  0  0  0  0  0999 V2000
   -1.7874   -1.2076   -7.0326 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5054    0.0306   -6.5083 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5728    1.0588   -7.6129 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2694    2.3233   -7.1727 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5757    2.9608   -6.0100 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2380    4.2590   -5.5631 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4448    4.7638   -4.4024 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9243    6.0741   -3.8314 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2865    6.0891   -3.3335 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6490    6.3457   -2.0931 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6719    6.6534   -1.0364 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8619    5.6042    0.0483 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8784    5.7812    1.1689 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1214    4.7224    2.2514 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0716    4.9354    3.2874 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1169    4.0180    4.4613 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0251    2.5571    4.0592 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0172    1.6472    5.2384 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9887    0.1815    4.9244 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8487   -0.2749    4.1280 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0654    0.4752    3.7097 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6976   -1.6249    3.7636 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4268   -2.0224    2.9582 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1880   -2.5888    1.7017 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7386   -3.0261    0.7462 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6807   -2.2240    0.1321 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7196   -1.0061    0.4591 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6320   -2.7649   -0.8943 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3638   -4.2601   -0.9869 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2261   -4.9160   -2.0062 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9770   -6.3526   -2.1615 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8341   -6.9366   -2.8200 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4272   -6.6225   -2.5663 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0459   -5.3209   -3.1119 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5067   -5.0638   -2.7231 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9097   -3.7290   -3.2935 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3519   -3.4103   -2.9500 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5680   -3.3690   -1.4645 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0413   -3.0350   -1.2000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2539   -3.0039    0.3173 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2498   -3.0933    3.6748 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3030   -3.3969    2.8183 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3511   -4.5531    3.4339 P   0  0  0  0  0  5  0  0  0  0  0  0
    2.6900   -5.7909    3.9276 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4279   -4.9830    2.1867 O   0  0  0  0  0  1  0  0  0  0  0  0
    4.3437   -3.8828    4.6590 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1019   -2.9098    4.0040 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0407   -2.1916    4.9238 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3831   -1.5055    5.9940 N   0  0  0  0  0  4  0  0  0  0  0  0
    4.3443   -0.6193    5.4947 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7618   -2.3933    6.9431 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3729   -0.6269    6.6281 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1552   -1.6812   -6.2605 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1639   -0.8960   -7.9094 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5231   -1.9414   -7.3966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5299   -0.2784   -6.2644 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9582    0.4368   -5.6186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5383    1.2659   -7.9807 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0850    0.5884   -8.4848 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1713    3.0324   -8.0442 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3286    2.1263   -7.0065 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5126    3.1805   -6.2098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6511    2.2798   -5.1340 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2747    4.9982   -6.4057 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2581    4.0195   -5.2358 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4718    4.0240   -3.5923 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4032    4.9405   -4.7709 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1593    6.4153   -3.1151 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8588    6.8465   -4.6732 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1024    5.8671   -4.0518 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7330    6.3317   -1.8268 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9364    7.6489   -0.5632 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6270    6.6742   -1.3169 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8816    5.7209    0.4837 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7040    4.6144   -0.4211 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8633    5.5901    0.7352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8989    6.7782    1.6115 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1134    3.7521    1.7554 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1175    4.9340    2.6864 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1967    5.9866    3.6622 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0436    4.9041    2.8702 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2584    4.2756    5.1163 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0355    4.2233    5.0284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1643    2.3573    3.4212 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9391    2.3473    3.4377 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9086    1.8618    5.8978 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1437    1.9271    5.8996 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9347   -0.1044    4.4024 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0538   -0.3480    5.9113 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0594   -1.1549    2.6920 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9291   -3.3919    1.9291 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8100   -1.8056    1.1742 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6750   -2.6053   -0.5746 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4930   -2.2974   -1.8745 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3259   -4.4631   -0.9184 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7767   -4.6589    0.0232 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1230   -4.3680   -2.9842 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3204   -4.7308   -1.7325 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9138   -6.7785   -2.7089 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1476   -6.8795   -1.1279 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9191   -8.0957   -2.6877 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0160   -6.9078   -3.9744 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1637   -6.7018   -1.4675 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2654   -7.4065   -3.0266 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1551   -5.5021   -4.2614 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5775   -4.4679   -3.0359 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5816   -5.0033   -1.6123 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0980   -5.8691   -3.1573 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7631   -3.7425   -4.3879 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2562   -2.9153   -2.8908 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0171   -4.1898   -3.3754 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5898   -2.4117   -3.3499 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9419   -2.6239   -0.9585 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4058   -4.3732   -1.0176 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7149   -3.7705   -1.6406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2676   -2.0222   -1.5879 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2303   -3.4481    0.5782 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2647   -1.9522    0.6635 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4088   -3.5391    0.8025 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6823   -2.6514    4.5949 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6195   -3.9414    3.9374 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4601   -2.1782    3.4688 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7065   -3.4416    3.2394 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6098   -1.4413    4.3368 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7450   -2.9287    5.3436 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8508    0.1253    4.8336 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5466   -1.1788    4.9994 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9169   -0.0206    6.3439 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0765   -2.0490    7.9496 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6530   -2.3485    6.9158 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1281   -3.4323    6.8213 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0054   -0.3239    7.6243 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4703    0.2531    5.9810 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3371   -1.1438    6.6649 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  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 26 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 23 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 43 45  1  0
 43 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 49 51  1  0
 49 52  1  0
  1 53  1  0
  1 54  1  0
  1 55  1  0
  2 56  1  0
  2 57  1  0
  3 58  1  0
  3 59  1  0
  4 60  1  0
  4 61  1  0
  5 62  1  0
  5 63  1  0
  6 64  1  0
  6 65  1  0
  7 66  1  0
  7 67  1  0
  8 68  1  0
  8 69  1  0
  9 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
 16 82  1  0
 16 83  1  0
 17 84  1  0
 17 85  1  0
 18 86  1  0
 18 87  1  0
 19 88  1  0
 19 89  1  0
 23 90  1  6
 24 91  1  0
 24 92  1  0
 28 93  1  0
 28 94  1  0
 29 95  1  0
 29 96  1  0
 30 97  1  0
 30 98  1  0
 31 99  1  0
 31100  1  0
 32101  1  0
 32102  1  0
 33103  1  0
 33104  1  0
 34105  1  0
 34106  1  0
 35107  1  0
 35108  1  0
 36109  1  0
 36110  1  0
 37111  1  0
 37112  1  0
 38113  1  0
 38114  1  0
 39115  1  0
 39116  1  0
 40117  1  0
 40118  1  0
 40119  1  0
 41120  1  0
 41121  1  0
 47122  1  0
 47123  1  0
 48124  1  0
 48125  1  0
 50126  1  0
 50127  1  0
 50128  1  0
 51129  1  0
 51130  1  0
 51131  1  0
 52132  1  0
 52133  1  0
 52134  1  0
M  CHG  2  45  -1  49   1
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
1-Myristoyl-2-eicosenoyl-sn-glycero-3-phosphocholine	HMDB
Gpcho(14:0/20:1)	HMDB
Gpcho(14:0/20:1n9)	HMDB
Gpcho(14:0/20:1W9)	HMDB
Gpcho(34:1)	HMDB
Lecithin	HMDB
PC Aa C34:1	HMDB
PC(14:0/20:1)	HMDB
PC(14:0/20:1n9)	HMDB
PC(14:0/20:1W9)	HMDB
PC(34:1)	HMDB
Phosphatidylcholine(14:0/20:1)	HMDB
Phosphatidylcholine(14:0/20:1n9)	HMDB
Phosphatidylcholine(14:0/20:1W9)	HMDB
Phosphatidylcholine(34:1)	HMDB
1-Tetradecanoyl-2-(11-eicosenoyl)-sn-glycero-3-phosphocholine	HMDB
PC(14:0/20:1(11Z))	Lipid Annotator

Chemical Formula

C₄₂H₈₂NO₈P

Average Molecular Weight

760.0761

Monoisotopic Molecular Weight

759.577805117

IUPAC Name

(2-{[(2R)-2-[(11Z)-icos-11-enoyloxy]-3-(tetradecanoyloxy)propyl phosphonato]oxy}ethyl)trimethylazanium

Traditional Name

lecithin

CAS Registry Number

Not Available

SMILES

CCCCCCCCCCCCCC(=O)OC[C@]([H])(COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCC\C=C/CCCCCCCC

InChI Identifier

InChI=1S/C42H82NO8P/c1-6-8-10-12-14-16-18-19-20-21-22-23-25-27-29-31-33-35-42(45)51-40(39-50-52(46,47)49-37-36-43(3,4)5)38-48-41(44)34-32-30-28-26-24-17-15-13-11-9-7-2/h19-20,40H,6-18,21-39H2,1-5H3/b20-19-/t40-/m1/s1

InChI Key

DMEBDXIQFIKNQR-OIJJMQLXSA-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

Diacylglycerophosphocholines (LMGP01011372 )

Ontology

Not Available

Physical Properties

State

Solid

Experimental Molecular 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

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	2.1e-05 g/L	ALOGPS
logP	5.58	ALOGPS
logP	8.64	ChemAxon
logS	-7.6	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	41	ChemAxon
Refractivity	226.18 m³·mol⁻¹	ChemAxon
Polarizability	93.85 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

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	276.685	30932474
DeepCCS	[M-H]-	274.86	30932474
DeepCCS	[M-2H]-	308.103	30932474
DeepCCS	[M+Na]+	282.291	30932474
AllCCS	[M+H]+	289.4	32859911
AllCCS	[M+H-H2O]+	289.3	32859911
AllCCS	[M+NH4]+	289.6	32859911
AllCCS	[M+Na]+	289.6	32859911
AllCCS	[M-H]-	281.9	32859911
AllCCS	[M+Na-2H]-	286.3	32859911
AllCCS	[M+HCOO]-	291.1	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
PC(14:0/20:1(11Z))	CCCCCCCCCCCCCC(=O)OC[C@]([H])(COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCC\C=C/CCCCCCCC	4814.1	Standard polar	33892256
PC(14:0/20:1(11Z))	CCCCCCCCCCCCCC(=O)OC[C@]([H])(COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCC\C=C/CCCCCCCC	4363.7	Standard non polar	33892256
PC(14:0/20:1(11Z))	CCCCCCCCCCCCCC(=O)OC[C@]([H])(COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCC\C=C/CCCCCCCC	4953.2	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - PC(34:1) GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - PC(34:1) 10V, Positive-QTOF	splash10-0udi-0000690700-fa3ac80c11a8b0f5fc16	2016-09-19	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - PC(34:1) 10V, Negative-QTOF	splash10-0a4i-0092000300-e5088fb39f39c0a34e88	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - PC(34:1) 20V, Negative-QTOF	splash10-056r-0191001000-db7e050da470664bfd07	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - PC(34:1) 40V, Negative-QTOF	splash10-0a6u-5293000000-80bb140b9a29ebfc7e64	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - PC(34:1) 10V, Positive-QTOF	splash10-014i-0000000900-c437fa62968cd6370d11	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - PC(34:1) 20V, Positive-QTOF	splash10-014i-0000000900-5d47ab6a1cc6748bc9e4	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - PC(34:1) 40V, Positive-QTOF	splash10-053r-0101490300-c8d58ada22f5efd4af88	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - PC(34:1) 10V, Negative-QTOF	splash10-0a4i-0000000900-5c2654109ac5e1768f70	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - PC(34:1) 20V, Negative-QTOF	splash10-0a4i-0044042900-8313e8595dd15b774571	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - PC(34:1) 40V, Negative-QTOF	splash10-004i-1093100000-f23caf2b496616861cb6	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - PC(34:1) 10V, Positive-QTOF	splash10-03di-0000000900-fc5ea85eb3704fac1e2a	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - PC(34:1) 20V, Positive-QTOF	splash10-03e9-0600000900-91dd06610a8a97fa32c6	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - PC(34:1) 40V, Positive-QTOF	splash10-0f89-1900230300-4616b44ff73b8ca10538	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - PC(34:1) 10V, Positive-QTOF	splash10-001i-0000000900-122890d5f0b74a98dbf8	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - PC(34:1) 20V, Positive-QTOF	splash10-001i-0000000900-03d1b99daac1f51a0754	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - PC(34:1) 40V, Positive-QTOF	splash10-0002-0600490200-4ab12e8dc5d037a941c7	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - PC(34:1) 10V, Negative-QTOF	splash10-0006-0000000900-b3c6e728ecd1d8ae0cd1	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - PC(34:1) 20V, Negative-QTOF	splash10-0006-0011000900-eb7fa95b9cced964e7de	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - PC(34:1) 40V, Negative-QTOF	splash10-0a96-0099000900-8048931885c376b1a787	2021-09-25	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, H₂O, predicted)	2022-08-17	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	2022-08-17	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	2022-08-17	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	2022-08-17	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, H₂O, predicted)	2022-08-17	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	2022-08-17	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, H₂O, predicted)	2022-08-17	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	2022-08-17	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, H₂O, predicted)	2022-08-17	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	2022-08-17	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, H₂O, predicted)	2022-08-17	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	2022-08-17	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, H₂O, predicted)	2022-08-17	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	2022-08-17	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, H₂O, predicted)	2022-08-17	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	2022-08-17	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, H₂O, predicted)	2022-08-17	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	2022-08-17	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, H₂O, predicted)	2022-08-17	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)	2022-08-17	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Extracellular
Membrane

Biospecimen Locations

Blood
Feces
Saliva
Urine

Tissue Locations

All Tissues

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected and Quantified	242.2 +/- 51.3 uM	Adult (>18 years old)	Both	Normal	28278231	details
Blood	Detected and Quantified	70.00-383.0 uM	Adult (>18 years old)	Both	Normal	Molecular You	details
Blood	Detected and Quantified	105 (91.8-119) uM	Newborn (0-30 days old)	Not Available	Normal	25754623	details
Blood	Detected and Quantified	173 (145-199) uM	Infant (0-1 year old)	Not Available	Normal	25754623	details
Feces	Detected and Quantified	0.65 +/- 0.67 nmol/g wet feces	Adult (>18 years old)	Both	Normal	27624970	details
Feces	Detected and Quantified	2.21 +/- 1.94 nmol/g wet feces	Adult (>18 years old)	Both	Normal	27624970	details
Saliva	Detected and Quantified	0.214 +/- 0.082 uM	Adult (>18 years old)	Both	Normal	Zerihun T. Dame, ...	details
Urine	Detected and Quantified	4.00 +/- 0.35 umol/mmol creatinine	Adolescent (13-18 years old)	Both	Normal	26910390	details
Urine	Detected and Quantified	0.0077 (0.0023-0.05) umol/mmol creatinine	Adult (>18 years old)	Both	Normal	24023812	details
Urine	Detected and Quantified	0.0397 +/- 0.1134 umol/mmol creatinine	Children (1 - 13 years old)	Not Specified	Normal	Analysis of 30 no...	details

Abnormal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected and Quantified	170.6 +/- 49.9 uM	Children (1-13 years old)	Both	Obesity	Metabolomics reve...	details
Blood	Detected and Quantified	208.6 +/- 57.9 uM	Children (1-13 years old)	Both	Obesity	Metabolomics reve...	details
Blood	Detected and Quantified	168.65 (151.577) uM	Adult (>18 years old)	Female	Pregnancy with fetus having congenital heart defect	24704061	details
Blood	Detected and Quantified	316.441 (96.259) uM	Adult (>18 years old)	Female	Pregnancy	24704061	details
Feces	Detected but not Quantified	Not Quantified	Newborn (0-30 days old)	Not Specified	Premature neonates	23210743	details
Urine	Detected and Quantified	2.86 +/- 0.18 umol/mmol creatinine	Adolescent (13-18 years old)	Both	Obese	26910390	details
Urine	Detected and Quantified	0.0149 +/- 0.0289 umol/mmol creatinine	Children (1 - 13 years old)	Not Specified	Eosinophilic esophagitis	Analysis of 30 no...	details
Urine	Detected and Quantified	0.027 +/- 0.0786 umol/mmol creatinine	Children (1 - 13 years old)	Not Specified	Gastroesophageal reflux disease	Analysis of 30 no...	details

Predicted Concentrations

Biospecimen	Value	Original age	Original sex	Original condition	Comments
Blood	0.024 +/- 0.008 uM	Adult (>18 years old)	Both	Normal (Most Probable)	Calculated using MetaboAnalyst
Blood	9.133 +/- 3.219 uM	Adult (>18 years old)	Both	Normal (Upper Limit)	Calculated using MetaboAnalyst

Associated Disorders and Diseases

Disease References

Pregnancy
Bahado-Singh RO, Ertl R, Mandal R, Bjorndahl TC, Syngelaki A, Han B, Dong E, Liu PB, Alpay-Savasan Z, Wishart DS, Nicolaides KH: Metabolomic prediction of fetal congenital heart defect in the first trimester. Am J Obstet Gynecol. 2014 Sep;211(3):240.e1-240.e14. doi: 10.1016/j.ajog.2014.03.056. Epub 2014 Apr 1. [PubMed:24704061 ]
Eosinophilic esophagitis
Slae, M., Huynh, H., Wishart, D.S. (2014). Analysis of 30 normal pediatric urine samples via NMR spectroscopy (unpublished work). NA.
Obesity
Cho K, Moon JS, Kang JH, Jang HB, Lee HJ, Park SI, Yu KS, Cho JY: Combined untargeted and targeted metabolomic profiling reveals urinary biomarkers for discriminating obese from normal-weight adolescents. Pediatr Obes. 2017 Apr;12(2):93-101. doi: 10.1111/ijpo.12114. Epub 2016 Feb 22. [PubMed:26910390 ] Simone Wahl, Christina Holzapfel, Zhonghao Yu, Michaela Breier, Ivan Kondofersky, Christiane Fuchs, Paula Singmann, Cornelia Prehn, Jerzy Adamski, Harald Grallert, Thomas Illig, Rui Wang-Sattler, Thomas Reinehr (2013). Metabolomics reveals determinants of weight loss during lifestyle intervention in obese children. Metabolomics.

Associated OMIM IDs

610247 (Eosinophilic esophagitis)
601665 (Obesity)

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB025071

KNApSAcK ID

Not Available

Chemspider ID

24766555

KEGG Compound ID

C00157

BioCyc ID

Phosphatidylcholines-34-1

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

52922226

PDB ID

Not Available

ChEBI ID

89520

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

MDB00000495

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Not Available

Only showing the first 10 proteins. There are 78 proteins in total.

Show all enzymes and transporters

Enzymes

Enzyme Details

1. Acyl-protein thioesterase 1

General function:: Involved in hydrolase activity
Specific function:: Hydrolyzes fatty acids from S-acylated cysteine residues in proteins such as trimeric G alpha proteins or HRAS. Has depalmitoylating activity and also low lysophospholipase activity.
Gene Name:: LYPLA1
Uniprot ID:: O75608
Molecular weight:: 24669.355

Enzyme Details

2. Group XV phospholipase A2

General function:: Involved in phosphatidylcholine-sterol O-acyltransferase activity
Specific function:: Has transacylase and calcium-independent phospholipase A2 activity. Catalyzes the formation of 1-O-acyl-N-acetylsphingosine and the concomitant release of a lyso-phospholipid (By similarity). May have weak lysophospholipase activity.
Gene Name:: PLA2G15
Uniprot ID:: Q8NCC3
Molecular weight:: Not Available

Enzyme Details

3. Calcium-dependent phospholipase A2

General function:: Involved in phospholipase A2 activity
Specific function:: PA2 catalyzes the calcium-dependent hydrolysis of the 2-acyl groups in 3-sn-phosphoglycerides. This isozyme hydrolyzes more efficiently L-alpha-1-palmitoyl-2-oleoyl phosphatidylcholine than L-alpha-1-palmitoyl-2-arachidonyl phosphatidylcholine, L-alpha-1-palmitoyl-2-arachidonyl phosphatidylethanolamine, or L-alpha-1-stearoyl-2-arachidonyl phosphatidylinositol. May be involved in the production of lung surfactant, the remodeling or regulation of cardiac muscle.
Gene Name:: PLA2G5
Uniprot ID:: P39877
Molecular weight:: 15674.065

Enzyme Details

4. Group IIF secretory phospholipase A2

General function:: Involved in phospholipase A2 activity
Specific function:: PA2 catalyzes the calcium-dependent hydrolysis of the 2-acyl groups in 3-sn-phosphoglycerides. Hydrolyzes phosphatidylglycerol versus phosphatidylcholine with a 15-fold preference.
Gene Name:: PLA2G2F
Uniprot ID:: Q9BZM2
Molecular weight:: 23256.29

Enzyme Details

5. Cytosolic phospholipase A2

General function:: Involved in metabolic process
Specific function:: Selectively hydrolyzes arachidonyl phospholipids in the sn-2 position releasing arachidonic acid. Together with its lysophospholipid activity, it is implicated in the initiation of the inflammatory response.
Gene Name:: PLA2G4A
Uniprot ID:: P47712
Molecular weight:: 85210.19

Enzyme Details

6. Phospholipase A2

General function:: Involved in phospholipase A2 activity
Specific function:: PA2 catalyzes the calcium-dependent hydrolysis of the 2-acyl groups in 3-sn-phosphoglycerides.
Gene Name:: PLA2G1B
Uniprot ID:: P04054
Molecular weight:: 16359.535

Enzyme Details

7. Group XIIB secretory phospholipase A2-like protein

General function:: Involved in phospholipase A2 activity
Specific function:: Not known; does not seem to have catalytic activity.
Gene Name:: PLA2G12B
Uniprot ID:: Q9BX93
Molecular weight:: Not Available

Enzyme Details

8. Group 10 secretory phospholipase A2

General function:: Involved in phospholipase A2 activity
Specific function:: PA2 catalyzes the calcium-dependent hydrolysis of the 2-acyl groups in 3-sn-phosphoglycerides. Has a powerful potency for releasing arachidonic acid from cell membrane phospholipids. Prefers phosphatidylethanolamine and phosphatidylcholine liposomes to those of phosphatidylserine.
Gene Name:: PLA2G10
Uniprot ID:: O15496
Molecular weight:: 18153.04

Enzyme Details

9. Group IIE secretory phospholipase A2

General function:: Involved in phospholipase A2 activity
Specific function:: PA2 catalyzes the calcium-dependent hydrolysis of the 2-acyl groups in 3-sn-phosphoglycerides. Has a preference for arachidonic-containing phospholipids.
Gene Name:: PLA2G2E
Uniprot ID:: Q9NZK7
Molecular weight:: 15988.525

Enzyme Details

10. Acyl-protein thioesterase 2

General function:: Involved in hydrolase activity
Specific function:: May hydrolyze fatty acids from S-acylated cysteine residues in proteins such as trimeric G alpha proteins or HRAS. Has lysophospholipase activity (By similarity). Deacylates GAP43.
Gene Name:: LYPLA2
Uniprot ID:: O95372
Molecular weight:: 24736.71

Transporters

Enzyme Details

1. Multidrug resistance protein 3

General function:: Involved in ATP binding
Specific function:: Mediates ATP-dependent export of organic anions and drugs from the cytoplasm. Hydrolyzes ATP with low efficiency. Human MDR3 is not capable of conferring drug resistance. Mediates the translocation of phosphatidylcholine across the canalicular membrane of the hepatocyte
Gene Name:: ABCB4
Uniprot ID:: P21439
Molecular weight:: 141521.8

Only showing the first 10 proteins. There are 78 proteins in total.

Show all enzymes and transporters

Showing metabocard for PC(34:1) (HMDB0007879)

MOL for HMDB0007879 (PC(34:1))

3D MOL for HMDB0007879 (PC(34:1))

3D SDF for HMDB0007879 (PC(34:1))

3D-SDF for HMDB0007879 (PC(34:1))

PDB for HMDB0007879 (PC(34:1))

3D PDB for HMDB0007879 (PC(34:1))

SMILES for HMDB0007879 (PC(34:1))

INCHI for HMDB0007879 (PC(34:1))

Structure for HMDB0007879 (PC(34:1))

3D Structure for HMDB0007879 (PC(34:1))

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra

Enzymes

Transporters