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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

Record Information

Version

5.0

Status

Detected and Quantified

Creation Date

2008-09-12 01:27:57 UTC

Update Date

2022-03-07 02:49:58 UTC

HMDB ID

HMDB0007898

Secondary Accession Numbers

HMDB07898

Metabolite Identification

Common Name

PC(14:0/P-18:1(9Z))

Description

PC(14:0/P-18:1(9Z)) 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/P-18:1(9Z)), in particular, consists of one chain of myristic acid at the C-1 position and one chain of plasmalogen 18:1n9 at the C-2 position. The myristic acid moiety is derived from nutmeg and butter, while the plasmalogen 18:1n9 moiety is derived from animal fats, liver and kidney. 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. Plasmalogens are glycerol ether phospholipids. They are of two types, alkyl ether (-O-CH2-) and alkenyl ether (-O-CH=CH-). Dihydroxyacetone phosphate (DHAP) serves as the glycerol precursor for the synthesis of plasmalogens. Three major classes of plasmalogens have been identified: choline, ethanolamine and serine derivatives. Ethanolamine plasmalogen is prevalent in myelin. Choline plasmalogen is abundant in cardiac tissue. Usually, the highest proportion of the plasmalogen form is in the ethanolamine class with rather less in choline, and commonly little or none in other phospholipids such as phosphatidylinositol. In choline plasmalogens of most tissues, a higher proportion is often of the O-alkyl rather than the O-alkenyl form, but the reverse tends to be true in heart lipids. In animal tissues, the alkyl and alkenyl moieties in both non-polar and phospholipids tend to be rather simple in composition with 16:0, 18:0 and 18:1 (double bond in position 9) predominating. Ether analogues of triacylglycerols, i.e. 1-alkyldiacyl-sn-glycerols, are present at trace levels only if at all in most animal tissues, but they can be major components of some marine lipids.

Structure

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


  Mrv0541 02231221502D          

 49 48  0  0  0  0            999 V2000
   16.8582  -11.2015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1530  -11.6086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4478  -11.2015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5634  -11.6086    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.7426  -11.6086    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.1530  -12.4229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.2685  -11.2015    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   18.6757  -11.9067    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   17.8614  -10.4963    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.9737  -10.7943    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.6788  -11.2015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3841  -10.7943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.0892  -11.2015    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   20.6821  -11.9067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7419  -10.2802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7944  -11.6086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7399  -11.6086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4544  -11.1961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1689  -11.6086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8834  -11.1961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5979  -11.6086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3124  -11.1961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0268  -11.6086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7413  -11.1961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4558  -11.6086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1702  -11.1961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8847  -11.6086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5992  -11.1961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3137  -11.6086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0282  -11.1961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0282  -10.3711    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.4359  -12.8309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7189  -12.8309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0018  -12.4229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2847  -12.8309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5677  -12.4229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8506  -12.8309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1336  -12.4229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4280  -12.8309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7109  -12.4229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9938  -12.4229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2767  -12.8309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5597  -12.4229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8427  -12.8309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1256  -12.4229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4086  -12.8309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6911  -12.4229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9741  -12.8309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2566  -12.4229    0.0000 C   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  0  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
 33 32  2  0  0  0  0
 34 33  1  0  0  0  0
 35 34  1  0  0  0  0
 36 35  1  0  0  0  0
 37 36  1  0  0  0  0
 38 37  1  0  0  0  0
 39 38  1  0  0  0  0
 40 39  1  0  0  0  0
 41 40  2  0  0  0  0
 42 41  1  0  0  0  0
 43 42  1  0  0  0  0
 44 43  1  0  0  0  0
 45 44  1  0  0  0  0
 46 45  1  0  0  0  0
 47 46  1  0  0  0  0
  6 32  1  0  0  0  0
 48 47  1  0  0  0  0
 49 48  1  0  0  0  0
M  CHG  2   8  -1  13   1
M  END

HMDB0007898
     RDKit          3D
PC(14:0/P-18:1(9Z))
127126  0  0  0  0  0  0  0  0999 V2000
   -5.2952   -0.1623   -4.6524 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4738    0.5600   -4.0512 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9816   -0.0950   -2.7980 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9705   -0.1746   -1.7058 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4431    1.1432   -1.2373 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5385    2.0266   -0.6881 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0250    3.3511   -0.2212 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9812    3.2413    0.8797 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5452    4.5968    1.2582 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3435    5.0984    1.1905 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1813    4.3634    0.7052 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0643    4.2347    1.7384 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0727    3.4512    1.1398 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2456    3.2484    2.0272 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9213    2.5022    3.3200 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1907    2.3233    4.1290 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9740    1.6138    5.4089 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5567    0.4248    5.6426 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3449   -0.0513    4.6085 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2252   -1.1290    4.8288 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4443   -2.3298    5.2965 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4482   -2.7264    4.3466 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6622   -3.8339    4.6378 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9208   -4.4071    5.7575 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6009   -4.3697    3.7864 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9618   -4.6231    2.3633 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3834   -3.4199    1.5851 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2925   -2.3701    1.5466 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6309   -1.1556    0.7515 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9074   -1.4824   -0.7066 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2129   -0.1820   -1.4187 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4759   -0.5102   -2.8715 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7714    0.7060   -3.6799 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9778    1.4456   -3.1928 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2859    2.6654   -3.9981 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1818    3.6922   -4.0106 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6220    4.8864   -4.8616 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0021   -1.4671    3.5565 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8649   -2.5415    3.7882 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7255   -2.9593    2.4122 P   0  0  0  0  0  5  0  0  0  0  0  0
    8.0676   -3.5454    2.8084 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0646   -1.5577    1.4903 O   0  0  0  0  0  1  0  0  0  0  0  0
    5.8773   -4.0027    1.4107 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6890   -4.8830    0.7312 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9284   -5.8175   -0.1654 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1662   -5.1528   -1.1794 N   0  0  0  0  0  4  0  0  0  0  0  0
    5.9424   -4.7057   -2.2939 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3763   -4.0569   -0.6579 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2061   -6.1389   -1.7000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1170   -1.1600   -4.2273 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3896    0.4699   -4.5041 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3901   -0.3033   -5.7529 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2942    0.5205   -4.8035 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2456    1.6304   -3.8859 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3575   -1.1044   -2.9949 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8357    0.5112   -2.4363 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4990   -0.6466   -0.8260 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1259   -0.8671   -1.9349 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8193    1.6757   -1.9535 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7625    0.9039   -0.3667 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2668    2.2325   -1.5049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0965    1.5539    0.1279 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6429    3.9403   -1.0789 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8968    3.9202    0.1792 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1624    2.6445    0.4823 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3861    2.6689    1.7477 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3193    5.2999    1.6543 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1762    6.1420    1.5151 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7520    4.9671   -0.1413 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4243    3.3542    0.4010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7411    5.2654    1.9686 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4547    3.7851    2.6624 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4196    3.9881    0.2397 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2762    2.4310    0.8098 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8070    4.1845    2.2444 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9632    2.5903    1.4848 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5651    1.4943    3.0266 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1728    3.0802    3.8781 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0099    1.8992    3.5334 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5259    3.3650    4.4102 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3495    2.0418    6.1629 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4149   -0.1120    6.5712 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9036   -0.8480    5.6522 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1238   -3.1909    5.5195 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8954   -2.1245    6.2374 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3535   -3.7717    3.8694 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2951   -5.3725    4.2106 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8432   -5.3245    2.3769 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1335   -5.1776    1.8852 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3234   -3.0413    1.9876 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5539   -3.7360    0.5392 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6569   -2.7891    1.1943 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1388   -2.0430    2.6025 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5127   -0.5997    1.1078 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2470   -0.4823    0.7830 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0206   -1.9794   -1.1556 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7526   -2.1628   -0.8428 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1851    0.1897   -0.9876 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4089    0.5421   -1.2950 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6217   -1.0892   -3.2417 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3745   -1.1734   -2.9103 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9971    0.3729   -4.7264 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8849    1.3959   -3.7078 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8719    0.7835   -3.2582 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  CHG  2  42  -1  46   1
M  END


  Mrv0541 02231221502D          

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M  CHG  2   8  -1  13   1
M  END
> <DATABASE_ID>
HMDB0007898

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCCCCCCCCCC(=O)OCC(COP([O-])(=O)OCC[N+](C)(C)C)O\C=C/CCCCCC\C=C/CCCCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C40H78NO7P/c1-6-8-10-12-14-16-18-19-20-21-22-24-26-28-30-32-35-45-39(38-48-49(43,44)47-36-34-41(3,4)5)37-46-40(42)33-31-29-27-25-23-17-15-13-11-9-7-2/h19-20,32,35,39H,6-18,21-31,33-34,36-38H2,1-5H3/b20-19-,35-32-

> <INCHI_KEY>
JWHYYJPWODHUBX-FWMFHLHFSA-N

> <FORMULA>
C40H78NO7P

> <MOLECULAR_WEIGHT>
716.0236

> <EXACT_MASS>
715.551590367

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
88.6837027547951

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
trimethyl[2-({2-[(1Z,9Z)-octadeca-1,9-dien-1-yloxy]-3-(tetradecanoyloxy)propyl phosphonato}oxy)ethyl]azanium

> <ALOGPS_LOGP>
5.65

> <JCHEM_LOGP>
8.144649363528256

> <ALOGPS_LOGS>
-7.46

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8550787802405306

> <JCHEM_PKA_STRONGEST_BASIC>
-4.757862141823363

> <JCHEM_POLAR_SURFACE_AREA>
94.12

> <JCHEM_REFRACTIVITY>
217.32020000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
38

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.70e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
lecithin

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0007898
     RDKit          3D
PC(14:0/P-18:1(9Z))
127126  0  0  0  0  0  0  0  0999 V2000
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   -7.3575   -1.1044   -2.9949 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8357    0.5112   -2.4363 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4990   -0.6466   -0.8260 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1259   -0.8671   -1.9349 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8193    1.6757   -1.9535 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7625    0.9039   -0.3667 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2668    2.2325   -1.5049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0965    1.5539    0.1279 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6429    3.9403   -1.0789 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8968    3.9202    0.1792 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1624    2.6445    0.4823 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3861    2.6689    1.7477 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3193    5.2999    1.6543 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1762    6.1420    1.5151 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7520    4.9671   -0.1413 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4243    3.3542    0.4010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7411    5.2654    1.9686 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4547    3.7851    2.6624 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4196    3.9881    0.2397 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2762    2.4310    0.8098 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8070    4.1845    2.2444 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9632    2.5903    1.4848 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5651    1.4943    3.0266 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1728    3.0802    3.8781 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0099    1.8992    3.5334 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5259    3.3650    4.4102 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3495    2.0418    6.1629 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4149   -0.1120    6.5712 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9036   -0.8480    5.6522 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1238   -3.1909    5.5195 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8954   -2.1245    6.2374 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3535   -3.7717    3.8694 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2951   -5.3725    4.2106 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8432   -5.3245    2.3769 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1335   -5.1776    1.8852 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3234   -3.0413    1.9876 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5539   -3.7360    0.5392 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6569   -2.7891    1.1943 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1388   -2.0430    2.6025 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5127   -0.5997    1.1078 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2470   -0.4823    0.7830 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0206   -1.9794   -1.1556 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7526   -2.1628   -0.8428 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1851    0.1897   -0.9876 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4089    0.5421   -1.2950 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6217   -1.0892   -3.2417 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3745   -1.1734   -2.9103 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9971    0.3729   -4.7264 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8849    1.3959   -3.7078 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8719    0.7835   -3.2582 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7963    1.7815   -2.1378 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6240    2.4448   -5.0246 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1677    3.1631   -3.5063 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9912    4.0969   -2.9902 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2845    3.2282   -4.4638 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8188    5.6553   -4.8106 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6076    5.2466   -4.5584 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6991    4.5368   -5.9241 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2502   -1.7951    2.8112 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5129   -0.5883    3.1671 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5113   -4.3584    0.2007 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1871   -5.5246    1.5068 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2631   -6.4467    0.4676 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6642   -6.5132   -0.6223 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3125   -3.6495   -2.1858 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2961   -4.6803   -3.2059 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7901   -5.3790   -2.5334 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9681   -3.1451   -0.5514 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8582   -4.3673    0.2965 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5172   -3.8164   -1.3485 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7316   -7.0028   -2.1501 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5064   -5.6396   -2.4037 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6085   -6.4782   -0.8354 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  2  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
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 20 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 40 42  1  0
 40 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 46 48  1  0
 46 49  1  0
  1 50  1  0
  1 51  1  0
  1 52  1  0
  2 53  1  0
  2 54  1  0
  3 55  1  0
  3 56  1  0
  4 57  1  0
  4 58  1  0
  5 59  1  0
  5 60  1  0
  6 61  1  0
  6 62  1  0
  7 63  1  0
  7 64  1  0
  8 65  1  0
  8 66  1  0
  9 67  1  0
 10 68  1  0
 11 69  1  0
 11 70  1  0
 12 71  1  0
 12 72  1  0
 13 73  1  0
 13 74  1  0
 14 75  1  0
 14 76  1  0
 15 77  1  0
 15 78  1  0
 16 79  1  0
 16 80  1  0
 17 81  1  0
 18 82  1  0
 20 83  1  0
 21 84  1  0
 21 85  1  0
 25 86  1  0
 25 87  1  0
 26 88  1  0
 26 89  1  0
 27 90  1  0
 27 91  1  0
 28 92  1  0
 28 93  1  0
 29 94  1  0
 29 95  1  0
 30 96  1  0
 30 97  1  0
 31 98  1  0
 31 99  1  0
 32100  1  0
 32101  1  0
 33102  1  0
 33103  1  0
 34104  1  0
 34105  1  0
 35106  1  0
 35107  1  0
 36108  1  0
 36109  1  0
 37110  1  0
 37111  1  0
 37112  1  0
 38113  1  0
 38114  1  0
 44115  1  0
 44116  1  0
 45117  1  0
 45118  1  0
 47119  1  0
 47120  1  0
 47121  1  0
 48122  1  0
 48123  1  0
 48124  1  0
 49125  1  0
 49126  1  0
 49127  1  0
M  CHG  2  42  -1  46   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      31.469 -20.909   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      30.152 -21.669   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      28.836 -20.909   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0      32.785 -21.669   0.000  0.00  0.00           O+0
HETATM    5  O   UNK     0      27.520 -21.669   0.000  0.00  0.00           O+0
HETATM    6  O   UNK     0      30.152 -23.189   0.000  0.00  0.00           O+0
HETATM    7  P   UNK     0      34.101 -20.909   0.000  0.00  0.00           P+0
HETATM    8  O   UNK     0      34.861 -22.226   0.000  0.00  0.00           O-1
HETATM    9  O   UNK     0      33.341 -19.593   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0      35.418 -20.149   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0      36.734 -20.909   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      38.050 -20.149   0.000  0.00  0.00           C+0
HETATM   13  N   UNK     0      39.367 -20.909   0.000  0.00  0.00           N+1
HETATM   14  C   UNK     0      38.607 -22.226   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      40.585 -19.190   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      40.683 -21.669   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       8.848 -21.669   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      10.182 -20.899   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      11.515 -21.669   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      12.849 -20.899   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      14.183 -21.669   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      15.516 -20.899   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      16.850 -21.669   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      18.184 -20.899   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      19.517 -21.669   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      20.851 -20.899   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      22.185 -21.669   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      23.519 -20.899   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      24.852 -21.669   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      26.186 -20.899   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      26.186 -19.359   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0      28.814 -23.951   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      27.475 -23.951   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      26.137 -23.189   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      24.798 -23.951   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      23.460 -23.189   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      22.121 -23.951   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      20.783 -23.189   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      19.466 -23.951   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      18.127 -23.189   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      16.788 -23.189   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      15.450 -23.951   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      14.111 -23.189   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      12.773 -23.951   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      11.434 -23.189   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      10.096 -23.951   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       8.757 -23.189   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0       7.418 -23.951   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0       6.079 -23.189   0.000  0.00  0.00           C+0
CONECT    1    2    4                                                       
CONECT    2    1    3    6                                                  
CONECT    3    2    5                                                       
CONECT    4    1    7                                                       
CONECT    5    3   30                                                       
CONECT    6    2   32                                                       
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    6                                                       
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                                                            
MASTER        0    0    0    0    0    0    0    0   49    0   96    0
END

COMPND    HMDB0007898
HETATM    1  C1  UNL     1      -5.295  -0.162  -4.652  1.00  0.00           C  
HETATM    2  C2  UNL     1      -6.474   0.560  -4.051  1.00  0.00           C  
HETATM    3  C3  UNL     1      -6.982  -0.095  -2.798  1.00  0.00           C  
HETATM    4  C4  UNL     1      -5.970  -0.175  -1.706  1.00  0.00           C  
HETATM    5  C5  UNL     1      -5.443   1.143  -1.237  1.00  0.00           C  
HETATM    6  C6  UNL     1      -6.539   2.027  -0.688  1.00  0.00           C  
HETATM    7  C7  UNL     1      -6.025   3.351  -0.221  1.00  0.00           C  
HETATM    8  C8  UNL     1      -4.981   3.241   0.880  1.00  0.00           C  
HETATM    9  C9  UNL     1      -4.545   4.597   1.258  1.00  0.00           C  
HETATM   10  C10 UNL     1      -3.344   5.098   1.190  1.00  0.00           C  
HETATM   11  C11 UNL     1      -2.181   4.363   0.705  1.00  0.00           C  
HETATM   12  C12 UNL     1      -1.064   4.235   1.738  1.00  0.00           C  
HETATM   13  C13 UNL     1       0.073   3.451   1.140  1.00  0.00           C  
HETATM   14  C14 UNL     1       1.246   3.248   2.027  1.00  0.00           C  
HETATM   15  C15 UNL     1       0.921   2.502   3.320  1.00  0.00           C  
HETATM   16  C16 UNL     1       2.191   2.323   4.129  1.00  0.00           C  
HETATM   17  C17 UNL     1       1.974   1.614   5.409  1.00  0.00           C  
HETATM   18  C18 UNL     1       2.557   0.425   5.643  1.00  0.00           C  
HETATM   19  O1  UNL     1       3.345  -0.051   4.609  1.00  0.00           O  
HETATM   20  C19 UNL     1       4.225  -1.129   4.829  1.00  0.00           C  
HETATM   21  C20 UNL     1       3.444  -2.330   5.296  1.00  0.00           C  
HETATM   22  O2  UNL     1       2.448  -2.726   4.347  1.00  0.00           O  
HETATM   23  C21 UNL     1       1.662  -3.834   4.638  1.00  0.00           C  
HETATM   24  O3  UNL     1       1.921  -4.407   5.758  1.00  0.00           O  
HETATM   25  C22 UNL     1       0.601  -4.370   3.786  1.00  0.00           C  
HETATM   26  C23 UNL     1       0.962  -4.623   2.363  1.00  0.00           C  
HETATM   27  C24 UNL     1       1.383  -3.420   1.585  1.00  0.00           C  
HETATM   28  C25 UNL     1       0.293  -2.370   1.547  1.00  0.00           C  
HETATM   29  C26 UNL     1       0.631  -1.156   0.751  1.00  0.00           C  
HETATM   30  C27 UNL     1       0.907  -1.482  -0.707  1.00  0.00           C  
HETATM   31  C28 UNL     1       1.213  -0.182  -1.419  1.00  0.00           C  
HETATM   32  C29 UNL     1       1.476  -0.510  -2.872  1.00  0.00           C  
HETATM   33  C30 UNL     1       1.771   0.706  -3.680  1.00  0.00           C  
HETATM   34  C31 UNL     1       2.978   1.446  -3.193  1.00  0.00           C  
HETATM   35  C32 UNL     1       3.286   2.665  -3.998  1.00  0.00           C  
HETATM   36  C33 UNL     1       2.182   3.692  -4.011  1.00  0.00           C  
HETATM   37  C34 UNL     1       2.622   4.886  -4.862  1.00  0.00           C  
HETATM   38  C35 UNL     1       5.002  -1.467   3.557  1.00  0.00           C  
HETATM   39  O4  UNL     1       5.865  -2.542   3.788  1.00  0.00           O  
HETATM   40  P1  UNL     1       6.726  -2.959   2.412  1.00  0.00           P  
HETATM   41  O5  UNL     1       8.068  -3.545   2.808  1.00  0.00           O  
HETATM   42  O6  UNL     1       7.065  -1.558   1.490  1.00  0.00           O1-
HETATM   43  O7  UNL     1       5.877  -4.003   1.411  1.00  0.00           O  
HETATM   44  C36 UNL     1       6.689  -4.883   0.731  1.00  0.00           C  
HETATM   45  C37 UNL     1       5.928  -5.817  -0.165  1.00  0.00           C  
HETATM   46  N1  UNL     1       5.166  -5.153  -1.179  1.00  0.00           N1+
HETATM   47  C38 UNL     1       5.942  -4.706  -2.294  1.00  0.00           C  
HETATM   48  C39 UNL     1       4.376  -4.057  -0.658  1.00  0.00           C  
HETATM   49  C40 UNL     1       4.206  -6.139  -1.700  1.00  0.00           C  
HETATM   50  H1  UNL     1      -5.117  -1.160  -4.227  1.00  0.00           H  
HETATM   51  H2  UNL     1      -4.390   0.470  -4.504  1.00  0.00           H  
HETATM   52  H3  UNL     1      -5.390  -0.303  -5.753  1.00  0.00           H  
HETATM   53  H4  UNL     1      -7.294   0.520  -4.804  1.00  0.00           H  
HETATM   54  H5  UNL     1      -6.246   1.630  -3.886  1.00  0.00           H  
HETATM   55  H6  UNL     1      -7.357  -1.104  -2.995  1.00  0.00           H  
HETATM   56  H7  UNL     1      -7.836   0.511  -2.436  1.00  0.00           H  
HETATM   57  H8  UNL     1      -6.499  -0.647  -0.826  1.00  0.00           H  
HETATM   58  H9  UNL     1      -5.126  -0.867  -1.935  1.00  0.00           H  
HETATM   59  H10 UNL     1      -4.819   1.676  -1.953  1.00  0.00           H  
HETATM   60  H11 UNL     1      -4.763   0.904  -0.367  1.00  0.00           H  
HETATM   61  H12 UNL     1      -7.267   2.232  -1.505  1.00  0.00           H  
HETATM   62  H13 UNL     1      -7.097   1.554   0.128  1.00  0.00           H  
HETATM   63  H14 UNL     1      -5.643   3.940  -1.079  1.00  0.00           H  
HETATM   64  H15 UNL     1      -6.897   3.920   0.179  1.00  0.00           H  
HETATM   65  H16 UNL     1      -4.162   2.644   0.482  1.00  0.00           H  
HETATM   66  H17 UNL     1      -5.386   2.669   1.748  1.00  0.00           H  
HETATM   67  H18 UNL     1      -5.319   5.300   1.654  1.00  0.00           H  
HETATM   68  H19 UNL     1      -3.176   6.142   1.515  1.00  0.00           H  
HETATM   69  H20 UNL     1      -1.752   4.967  -0.141  1.00  0.00           H  
HETATM   70  H21 UNL     1      -2.424   3.354   0.401  1.00  0.00           H  
HETATM   71  H22 UNL     1      -0.741   5.265   1.969  1.00  0.00           H  
HETATM   72  H23 UNL     1      -1.455   3.785   2.662  1.00  0.00           H  
HETATM   73  H24 UNL     1       0.420   3.988   0.240  1.00  0.00           H  
HETATM   74  H25 UNL     1      -0.276   2.431   0.810  1.00  0.00           H  
HETATM   75  H26 UNL     1       1.807   4.185   2.244  1.00  0.00           H  
HETATM   76  H27 UNL     1       1.963   2.590   1.485  1.00  0.00           H  
HETATM   77  H28 UNL     1       0.565   1.494   3.027  1.00  0.00           H  
HETATM   78  H29 UNL     1       0.173   3.080   3.878  1.00  0.00           H  
HETATM   79  H30 UNL     1       3.010   1.899   3.533  1.00  0.00           H  
HETATM   80  H31 UNL     1       2.526   3.365   4.410  1.00  0.00           H  
HETATM   81  H32 UNL     1       1.349   2.042   6.163  1.00  0.00           H  
HETATM   82  H33 UNL     1       2.415  -0.112   6.571  1.00  0.00           H  
HETATM   83  H34 UNL     1       4.904  -0.848   5.652  1.00  0.00           H  
HETATM   84  H35 UNL     1       4.124  -3.191   5.519  1.00  0.00           H  
HETATM   85  H36 UNL     1       2.895  -2.125   6.237  1.00  0.00           H  
HETATM   86  H37 UNL     1      -0.353  -3.772   3.869  1.00  0.00           H  
HETATM   87  H38 UNL     1       0.295  -5.372   4.211  1.00  0.00           H  
HETATM   88  H39 UNL     1       1.843  -5.325   2.377  1.00  0.00           H  
HETATM   89  H40 UNL     1       0.134  -5.178   1.885  1.00  0.00           H  
HETATM   90  H41 UNL     1       2.323  -3.041   1.988  1.00  0.00           H  
HETATM   91  H42 UNL     1       1.554  -3.736   0.539  1.00  0.00           H  
HETATM   92  H43 UNL     1      -0.657  -2.789   1.194  1.00  0.00           H  
HETATM   93  H44 UNL     1       0.139  -2.043   2.603  1.00  0.00           H  
HETATM   94  H45 UNL     1       1.513  -0.600   1.108  1.00  0.00           H  
HETATM   95  H46 UNL     1      -0.247  -0.482   0.783  1.00  0.00           H  
HETATM   96  H47 UNL     1       0.021  -1.979  -1.156  1.00  0.00           H  
HETATM   97  H48 UNL     1       1.753  -2.163  -0.843  1.00  0.00           H  
HETATM   98  H49 UNL     1       2.185   0.190  -0.988  1.00  0.00           H  
HETATM   99  H50 UNL     1       0.409   0.542  -1.295  1.00  0.00           H  
HETATM  100  H51 UNL     1       0.622  -1.089  -3.242  1.00  0.00           H  
HETATM  101  H52 UNL     1       2.375  -1.173  -2.910  1.00  0.00           H  
HETATM  102  H53 UNL     1       1.997   0.373  -4.726  1.00  0.00           H  
HETATM  103  H54 UNL     1       0.885   1.396  -3.708  1.00  0.00           H  
HETATM  104  H55 UNL     1       3.872   0.784  -3.258  1.00  0.00           H  
HETATM  105  H56 UNL     1       2.796   1.782  -2.138  1.00  0.00           H  
HETATM  106  H57 UNL     1       3.624   2.445  -5.025  1.00  0.00           H  
HETATM  107  H58 UNL     1       4.168   3.163  -3.506  1.00  0.00           H  
HETATM  108  H59 UNL     1       1.991   4.097  -2.990  1.00  0.00           H  
HETATM  109  H60 UNL     1       1.284   3.228  -4.464  1.00  0.00           H  
HETATM  110  H61 UNL     1       1.819   5.655  -4.811  1.00  0.00           H  
HETATM  111  H62 UNL     1       3.608   5.247  -4.558  1.00  0.00           H  
HETATM  112  H63 UNL     1       2.699   4.537  -5.924  1.00  0.00           H  
HETATM  113  H64 UNL     1       4.250  -1.795   2.811  1.00  0.00           H  
HETATM  114  H65 UNL     1       5.513  -0.588   3.167  1.00  0.00           H  
HETATM  115  H66 UNL     1       7.511  -4.358   0.201  1.00  0.00           H  
HETATM  116  H67 UNL     1       7.187  -5.525   1.507  1.00  0.00           H  
HETATM  117  H68 UNL     1       5.263  -6.447   0.468  1.00  0.00           H  
HETATM  118  H69 UNL     1       6.664  -6.513  -0.622  1.00  0.00           H  
HETATM  119  H70 UNL     1       6.312  -3.649  -2.186  1.00  0.00           H  
HETATM  120  H71 UNL     1       5.296  -4.680  -3.206  1.00  0.00           H  
HETATM  121  H72 UNL     1       6.790  -5.379  -2.533  1.00  0.00           H  
HETATM  122  H73 UNL     1       4.968  -3.145  -0.551  1.00  0.00           H  
HETATM  123  H74 UNL     1       3.858  -4.367   0.296  1.00  0.00           H  
HETATM  124  H75 UNL     1       3.517  -3.816  -1.349  1.00  0.00           H  
HETATM  125  H76 UNL     1       4.732  -7.003  -2.150  1.00  0.00           H  
HETATM  126  H77 UNL     1       3.506  -5.640  -2.404  1.00  0.00           H  
HETATM  127  H78 UNL     1       3.609  -6.478  -0.835  1.00  0.00           H  
CONECT    1    2   50   51   52
CONECT    2    3   53   54
CONECT    3    4   55   56
CONECT    4    5   57   58
CONECT    5    6   59   60
CONECT    6    7   61   62
CONECT    7    8   63   64
CONECT    8    9   65   66
CONECT    9   10   10   67
CONECT   10   11   68
CONECT   11   12   69   70
CONECT   12   13   71   72
CONECT   13   14   73   74
CONECT   14   15   75   76
CONECT   15   16   77   78
CONECT   16   17   79   80
CONECT   17   18   18   81
CONECT   18   19   82
CONECT   19   20
CONECT   20   21   38   83
CONECT   21   22   84   85
CONECT   22   23
CONECT   23   24   24   25
CONECT   25   26   86   87
CONECT   26   27   88   89
CONECT   27   28   90   91
CONECT   28   29   92   93
CONECT   29   30   94   95
CONECT   30   31   96   97
CONECT   31   32   98   99
CONECT   32   33  100  101
CONECT   33   34  102  103
CONECT   34   35  104  105
CONECT   35   36  106  107
CONECT   36   37  108  109
CONECT   37  110  111  112
CONECT   38   39  113  114
CONECT   39   40
CONECT   40   41   41   42   43
CONECT   43   44
CONECT   44   45  115  116
CONECT   45   46  117  118
CONECT   46   47   48   49
CONECT   47  119  120  121
CONECT   48  122  123  124
CONECT   49  125  126  127
END

HMDB0007898
     RDKit          3D
PC(14:0/P-18:1(9Z))
127126  0  0  0  0  0  0  0  0999 V2000
   -5.2952   -0.1623   -4.6524 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4738    0.5600   -4.0512 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9816   -0.0950   -2.7980 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9705   -0.1746   -1.7058 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4431    1.1432   -1.2373 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5385    2.0266   -0.6881 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0250    3.3511   -0.2212 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9812    3.2413    0.8797 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5452    4.5968    1.2582 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3435    5.0984    1.1905 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1813    4.3634    0.7052 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0643    4.2347    1.7384 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0727    3.4512    1.1398 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2456    3.2484    2.0272 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9213    2.5022    3.3200 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1907    2.3233    4.1290 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9740    1.6138    5.4089 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5567    0.4248    5.6426 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3449   -0.0513    4.6085 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2252   -1.1290    4.8288 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4443   -2.3298    5.2965 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4482   -2.7264    4.3466 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6622   -3.8339    4.6378 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9208   -4.4071    5.7575 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6009   -4.3697    3.7864 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9618   -4.6231    2.3633 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3834   -3.4199    1.5851 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2925   -2.3701    1.5466 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6309   -1.1556    0.7515 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9074   -1.4824   -0.7066 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2129   -0.1820   -1.4187 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4759   -0.5102   -2.8715 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7714    0.7060   -3.6799 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9778    1.4456   -3.1928 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2859    2.6654   -3.9981 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1818    3.6922   -4.0106 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6220    4.8864   -4.8616 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0021   -1.4671    3.5565 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8649   -2.5415    3.7882 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7255   -2.9593    2.4122 P   0  0  0  0  0  5  0  0  0  0  0  0
    8.0676   -3.5454    2.8084 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0646   -1.5577    1.4903 O   0  0  0  0  0  1  0  0  0  0  0  0
    5.8773   -4.0027    1.4107 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6890   -4.8830    0.7312 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9284   -5.8175   -0.1654 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1662   -5.1528   -1.1794 N   0  0  0  0  0  4  0  0  0  0  0  0
    5.9424   -4.7057   -2.2939 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3763   -4.0569   -0.6579 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2061   -6.1389   -1.7000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1170   -1.1600   -4.2273 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3896    0.4699   -4.5041 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3901   -0.3033   -5.7529 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2942    0.5205   -4.8035 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2456    1.6304   -3.8859 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3575   -1.1044   -2.9949 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8357    0.5112   -2.4363 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4990   -0.6466   -0.8260 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1259   -0.8671   -1.9349 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8193    1.6757   -1.9535 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7625    0.9039   -0.3667 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2668    2.2325   -1.5049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0965    1.5539    0.1279 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6429    3.9403   -1.0789 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8968    3.9202    0.1792 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1624    2.6445    0.4823 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3861    2.6689    1.7477 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3193    5.2999    1.6543 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1762    6.1420    1.5151 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7520    4.9671   -0.1413 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4243    3.3542    0.4010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7411    5.2654    1.9686 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4547    3.7851    2.6624 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4196    3.9881    0.2397 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2762    2.4310    0.8098 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8070    4.1845    2.2444 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9632    2.5903    1.4848 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5651    1.4943    3.0266 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1728    3.0802    3.8781 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0099    1.8992    3.5334 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5259    3.3650    4.4102 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3495    2.0418    6.1629 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4149   -0.1120    6.5712 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9036   -0.8480    5.6522 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1238   -3.1909    5.5195 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8954   -2.1245    6.2374 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3535   -3.7717    3.8694 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2951   -5.3725    4.2106 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8432   -5.3245    2.3769 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1335   -5.1776    1.8852 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3234   -3.0413    1.9876 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5539   -3.7360    0.5392 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6569   -2.7891    1.1943 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1388   -2.0430    2.6025 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5127   -0.5997    1.1078 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2470   -0.4823    0.7830 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0206   -1.9794   -1.1556 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7526   -2.1628   -0.8428 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1851    0.1897   -0.9876 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4089    0.5421   -1.2950 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6217   -1.0892   -3.2417 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3745   -1.1734   -2.9103 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9971    0.3729   -4.7264 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8849    1.3959   -3.7078 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8719    0.7835   -3.2582 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7963    1.7815   -2.1378 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6240    2.4448   -5.0246 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1677    3.1631   -3.5063 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9912    4.0969   -2.9902 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2845    3.2282   -4.4638 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8188    5.6553   -4.8106 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6076    5.2466   -4.5584 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6991    4.5368   -5.9241 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2502   -1.7951    2.8112 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5129   -0.5883    3.1671 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5113   -4.3584    0.2007 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1871   -5.5246    1.5068 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2631   -6.4467    0.4676 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6642   -6.5132   -0.6223 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3125   -3.6495   -2.1858 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2961   -4.6803   -3.2059 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7901   -5.3790   -2.5334 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9681   -3.1451   -0.5514 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8582   -4.3673    0.2965 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5172   -3.8164   -1.3485 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7316   -7.0028   -2.1501 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5064   -5.6396   -2.4037 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6085   -6.4782   -0.8354 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
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 15 16  1  0
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 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
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 23 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
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 31 32  1  0
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 35 36  1  0
 36 37  1  0
 20 38  1  0
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  1 50  1  0
  1 51  1  0
  1 52  1  0
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  2 54  1  0
  3 55  1  0
  3 56  1  0
  4 57  1  0
  4 58  1  0
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 32100  1  0
 32101  1  0
 33102  1  0
 33103  1  0
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 34105  1  0
 35106  1  0
 35107  1  0
 36108  1  0
 36109  1  0
 37110  1  0
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 37112  1  0
 38113  1  0
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 44115  1  0
 44116  1  0
 45117  1  0
 45118  1  0
 47119  1  0
 47120  1  0
 47121  1  0
 48122  1  0
 48123  1  0
 48124  1  0
 49125  1  0
 49126  1  0
 49127  1  0
M  CHG  2  42  -1  46   1
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
1-Myristoyl-2-(1-enyl-oleoyl)-sn-glycero-3-phosphocholine	HMDB
Gpcho(14:0/18:1)	HMDB
Gpcho(14:0/18:1n9)	HMDB
Gpcho(14:0/18:1W9)	HMDB
Gpcho(32:1)	HMDB
Lecithin	HMDB
PC Aa C32:1	HMDB
PC(14:0/18:1)	HMDB
PC(14:0/18:1n9)	HMDB
PC(14:0/18:1W9)	HMDB
PC(32:1)	HMDB
Phosphatidylcholine(14:0/18:1)	HMDB
Phosphatidylcholine(14:0/18:1n9)	HMDB
Phosphatidylcholine(14:0/18:1W9)	HMDB
Phosphatidylcholine(32:1)	HMDB

Chemical Formula

C₄₀H₇₈NO₇P

Average Molecular Weight

716.0236

Monoisotopic Molecular Weight

715.551590367

IUPAC Name

trimethyl[2-({2-[(1Z,9Z)-octadeca-1,9-dien-1-yloxy]-3-(tetradecanoyloxy)propyl phosphonato}oxy)ethyl]azanium

Traditional Name

lecithin

CAS Registry Number

Not Available

SMILES

CCCCCCCCCCCCCC(=O)OCC(COP([O-])(=O)OCC[N+](C)(C)C)O\C=C/CCCCCC\C=C/CCCCCCCC

InChI Identifier

InChI=1S/C40H78NO7P/c1-6-8-10-12-14-16-18-19-20-21-22-24-26-28-30-32-35-45-39(38-48-49(43,44)47-36-34-41(3,4)5)37-46-40(42)33-31-29-27-25-23-17-15-13-11-9-7-2/h19-20,32,35,39H,6-18,21-31,33-34,36-38H2,1-5H3/b20-19-,35-32-

InChI Key

JWHYYJPWODHUBX-FWMFHLHFSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 1-acyl,2-(1z-alkenyl)-glycerophosphocholines. These are glycerophosphocholines that carry exactly one acyl chain attached to the glycerol moiety through an ester linkage at the O1-position, and one 1Z-alkenyl chain attached through an ether linkage at the O2-position.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Glycerophospholipids

Sub Class

Glycerophosphocholines

Direct Parent

1-acyl,2-(1Z-alkenyl)-glycerophosphocholines

Alternative Parents

Substituents

1-acyl,2-(1z-alkenyl)-glycerophosphocholine
Phosphocholine
Glycerol vinyl ether
Fatty acid ester
Dialkyl phosphate
Organic phosphoric acid derivative
Phosphoric acid ester
Alkyl phosphate
Fatty acyl
Quaternary ammonium salt
Tetraalkylammonium salt
Carboxylic acid ester
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Amine
Organic oxide
Organopnictogen compound
Organooxygen compound
Organonitrogen compound
Organic oxygen compound
Organic nitrogen compound
Carbonyl group
Hydrocarbon derivative
Organic salt
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

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	2.7e-05 g/L	ALOGPS
logP	5.65	ALOGPS
logP	8.14	ChemAxon
logS	-7.5	ALOGPS
pKa (Strongest Acidic)	1.86	ChemAxon
pKa (Strongest Basic)	-4.8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	94.12 Å²	ChemAxon
Rotatable Bond Count	38	ChemAxon
Refractivity	217.32 m³·mol⁻¹	ChemAxon
Polarizability	88.68 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]+	268.609	30932474
DeepCCS	[M-H]-	266.284	30932474
DeepCCS	[M-2H]-	299.17	30932474
DeepCCS	[M+Na]+	274.35	30932474
AllCCS	[M+H]+	282.5	32859911
AllCCS	[M+H-H2O]+	282.3	32859911
AllCCS	[M+NH4]+	282.7	32859911
AllCCS	[M+Na]+	282.8	32859911
AllCCS	[M-H]-	273.3	32859911
AllCCS	[M+Na-2H]-	277.7	32859911
AllCCS	[M+HCOO]-	282.5	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
PC(14:0/P-18:1(9Z))	CCCCCCCCCCCCCC(=O)OCC(COP([O-])(=O)OCC[N+](C)(C)C)O\C=C/CCCCCC\C=C/CCCCCCCC	4870.4	Standard polar	33892256
PC(14:0/P-18:1(9Z))	CCCCCCCCCCCCCC(=O)OCC(COP([O-])(=O)OCC[N+](C)(C)C)O\C=C/CCCCCC\C=C/CCCCCCCC	4106.6	Standard non polar	33892256
PC(14:0/P-18:1(9Z))	CCCCCCCCCCCCCC(=O)OCC(COP([O-])(=O)OCC[N+](C)(C)C)O\C=C/CCCCCC\C=C/CCCCCCCC	4684.1	Semi standard non polar	33892256

Spectra

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - PC(14:0/P-18:1(9Z)) 10V, Positive-QTOF	splash10-000i-9250321200-a15b3535d39b8b152ef9	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - PC(14:0/P-18:1(9Z)) 20V, Positive-QTOF	splash10-01q1-6692122000-6663d23c46808eca8acb	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - PC(14:0/P-18:1(9Z)) 40V, Positive-QTOF	splash10-001a-8392032000-8241ea94ab30f85e8a3f	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - PC(14:0/P-18:1(9Z)) 10V, Negative-QTOF	splash10-06vi-0090000300-60605ac4188ef77a7a36	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - PC(14:0/P-18:1(9Z)) 20V, Negative-QTOF	splash10-056r-0190001000-2e7554da94ad4799e09d	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - PC(14:0/P-18:1(9Z)) 40V, Negative-QTOF	splash10-056r-4291000000-43320719dd52699064ef	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - PC(14:0/P-18:1(9Z)) 10V, Positive-QTOF	splash10-014i-1000000900-0c30b012c367a8d7cfd4	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - PC(14:0/P-18:1(9Z)) 20V, Positive-QTOF	splash10-001i-2900001100-ab20cdaa99d5e45d3476	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - PC(14:0/P-18:1(9Z)) 40V, Positive-QTOF	splash10-001i-2900000000-5b0a23557ece04da8adc	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - PC(14:0/P-18:1(9Z)) 10V, Negative-QTOF	splash10-03di-0000000900-fc017c28b23073fe344e	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - PC(14:0/P-18:1(9Z)) 20V, Negative-QTOF	splash10-03di-0010003900-74d169d0a17264bf319d	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - PC(14:0/P-18:1(9Z)) 40V, Negative-QTOF	splash10-004i-8092101000-0a9a2d52a9159bccd12e	2021-09-22	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Extracellular
Membrane

Biospecimen Locations

Blood
Feces
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	16.6 +/- 7.90 uM	Adult (>18 years old)	Both	Normal	28278231	details
Blood	Detected and Quantified	10.1 (7.46-13.5) uM	Infant (0-1 year old)	Not Available	Normal	25754623	details
Blood	Detected and Quantified	10.42 (0.14-25.10) uM	Adolescent (13-18 years old)	Both	Normal	28959601	details
Blood	Detected and Quantified	12.1 (9.51-15.8) uM	Newborn (0-30 days old)	Not Available	Normal	25754623	details
Feces	Detected and Quantified	0.07 +/- 0.07 nmol/g wet feces	Adult (>18 years old)	Both	Normal	27624970	details
Feces	Detected and Quantified	0.18 +/- 0.16 nmol/g wet feces	Adult (>18 years old)	Both	Normal	27624970	details
Urine	Detected and Quantified	0.011 umol/mmol creatinine	Adult (>18 years old)	Both	Normal	24023812	details

Abnormal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected and Quantified	12.399 (12.89) uM	Adult (>18 years old)	Female	Pregnancy with fetus having congenital heart defect	24704061	details
Blood	Detected and Quantified	23.352 (12.85) uM	Adult (>18 years old)	Female	Pregnancy	24704061	details
Blood	Detected and Quantified	20.07 (9.47-29.52) uM	Adolescent (13-18 years old)	Both	Pain or fever	28959601	details
Blood	Detected and Quantified	13.8 +/- 6.4 uM	Children (1-13 years old)	Both	Obesity	Metabolomics reve...	details
Blood	Detected and Quantified	18.3 +/- 7.6 uM	Children (1-13 years old)	Both	Obesity	Metabolomics reve...	details
Blood	Detected and Quantified	18.65 (11.54-57.89) uM	Adolescent (13-18 years old)	Both	Acetaminophen overdose	28959601	details

Predicted Concentrations

Biospecimen	Value	Original age	Original sex	Original condition	Comments
Blood	6.120 +/- 0.218 uM	Adult (>18 years old)	Both	Normal (Upper Limit)	Concentration data updated from parsing Nick's...
Blood	0.013 +/- 0.001 uM	Adult (>18 years old)	Both	Normal (Most Probable)	Concentration data updated from parsing Nick's...

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 ]
Obesity
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

601665 (Obesity)

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB025090

KNApSAcK ID

Not Available

Chemspider ID

24766574

KEGG Compound ID

C00157

BioCyc ID

PHOSPHATIDYLCHOLINE

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

53478621

PDB ID

Not Available

ChEBI ID

89587

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

MDB00000507

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(14:0/P-18:1(9Z)) (HMDB0007898)

MOL for HMDB0007898 (PC(14:0/P-18:1(9Z)))

3D MOL for HMDB0007898 (PC(14:0/P-18:1(9Z)))

3D SDF for HMDB0007898 (PC(14:0/P-18:1(9Z)))

3D-SDF for HMDB0007898 (PC(14:0/P-18:1(9Z)))

PDB for HMDB0007898 (PC(14:0/P-18:1(9Z)))

3D PDB for HMDB0007898 (PC(14:0/P-18:1(9Z)))

SMILES for HMDB0007898 (PC(14:0/P-18:1(9Z)))

INCHI for HMDB0007898 (PC(14:0/P-18:1(9Z)))

Structure for HMDB0007898 (PC(14:0/P-18:1(9Z)))

3D Structure for HMDB0007898 (PC(14:0/P-18:1(9Z)))

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

MS/MS Spectra

Enzymes

Transporters