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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

2010-03-18 16:06:59 UTC

Update Date

2023-07-07 20:53:59 UTC

HMDB ID

HMDB0013404

Secondary Accession Numbers

HMDB13404

Metabolite Identification

Common Name

PC(O-32:1)

Description

PC(O-16:0/16:1(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(O-16:0/16:1(9Z)), in particular, consists of one chain of Palmityl alcohol at the C-1 position and one chain of palmitoleic acid at the C-2 position. The Palmityl alcohol moiety is derived from animal fats and vegetable oils, while the palmitoleic acid moiety is derived from animal fats and vegetable 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 02251208222D          

 50 49  0  0  1  0            999 V2000
   14.8287   -3.5793    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9721   -3.1667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4167   -3.5793    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.5431   -3.1667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6866   -3.5793    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.8799   -4.3148    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.4010   -3.1667    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   18.8136   -3.8812    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   17.9885   -2.4522    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.1155   -2.7542    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.8300   -3.1667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5445   -2.7542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2590   -3.1667    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   20.8465   -3.8812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8305   -2.1242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9734   -3.5793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0443   -4.3297    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8264   -3.5794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5408   -3.1669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2552   -3.5794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9697   -3.1669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6841   -3.5793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3986   -3.1668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1131   -3.5793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8276   -3.1668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5420   -3.5793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2565   -3.1668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9709   -3.5793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6853   -3.1668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3998   -3.5793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1142   -3.1667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1119   -3.1669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3975   -3.5794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4489   -4.7273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1633   -4.3148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8777   -4.7273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5922   -4.3148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3066   -4.7273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0211   -4.3148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7355   -4.7273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4499   -4.7273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1644   -4.3148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8788   -4.7273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5933   -4.3148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3077   -4.7273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0222   -4.3148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7366   -4.7273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4510   -4.3148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1655   -4.7273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1655   -5.5523    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  1  0  0  0  0
  4  3  1  0  0  0  0
  2  5  1  0  0  0  0
  4  1  1  0  0  0  0
  3  6  1  6  0  0  0
  5  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
  3 17  1  1  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 31  1  0  0  0  0
 31  1  1  0  0  0  0
 32 18  1  0  0  0  0
 33 32  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  6  1  0  0  0  0
 49 50  2  0  0  0  0
M  CHG  2   8  -1  13   1
M  END

HMDB0013404
     RDKit          3D
PC(O-16:0/16:1(9Z))
129128  0  0  0  0  0  0  0  0999 V2000
   -7.2420   -1.4885    7.7498 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6207   -0.3150    6.8755 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3996    0.0582    6.0654 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7398    1.2147    5.1527 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5417    1.6178    4.3289 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8985    2.7659    3.3699 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9689    2.3479    2.4544 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8187    2.3005    1.1683 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5773    2.6556    0.4763 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8764    3.7692   -0.5067 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6425    4.1906   -1.2813 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0303    3.0387   -2.0179 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8485    3.4832   -2.8208 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7506    4.1398   -2.0526 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5903    4.5247   -2.9595 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0028    3.2941   -3.5869 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7103    3.3712   -4.6153 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2329    2.0521   -3.0444 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3217    0.8205   -3.6288 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7401   -0.1728   -3.7470 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5342   -1.3493   -4.3467 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2078   -1.5258   -5.6107 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1573   -1.5022   -6.1773 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0480   -2.6414   -5.7733 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3734   -2.7591   -4.3282 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2028   -4.0412   -4.1135 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5723   -4.1454   -2.6396 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3211   -5.4213   -2.4192 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4630   -6.6333   -2.7348 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2247   -6.6847   -1.8573 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6605   -6.7962   -0.4283 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5554   -6.8499    0.5739 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6617   -5.6647    0.6390 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3539   -4.3902    1.0161 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9934   -4.4721    2.3874 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7093   -3.1940    2.7562 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8123   -2.8581    1.7985 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2979    0.3736   -2.5049 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1989    1.4218   -2.3923 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3658    1.1159   -1.2107 P   0  0  0  0  0  5  0  0  0  0  0  0
    4.4516    0.2848   -1.8721 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6144    0.2548    0.0315 O   0  0  0  0  0  1  0  0  0  0  0  0
    3.9680    2.6002   -0.7168 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1247    2.7013    0.6436 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6595    4.0278    1.0904 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9431    4.3707    0.5637 N   0  0  0  0  0  4  0  0  0  0  0  0
    6.2257    3.8547   -0.7424 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0235    3.9805    1.4517 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0114    5.8318    0.4746 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0988   -2.1790    7.8969 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4568   -2.1197    7.2398 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8519   -1.1959    8.7323 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4460   -0.6182    6.1830 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9214    0.5414    7.5225 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5717    0.2855    6.7565 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1407   -0.8076    5.4119 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0548    2.1008    5.7659 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5992    0.8949    4.5201 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7327    1.9453    4.9842 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2515    0.7411    3.6851 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0392    3.2584    2.9503 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3756    3.5367    4.0544 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9513    2.0627    2.8961 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6934    1.9689    0.5692 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3006    1.7741   -0.1898 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6960    2.8325    1.0764 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6301    3.4666   -1.2576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2614    4.6752    0.0039 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9033    4.9615   -2.0309 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8849    4.6157   -0.5991 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6245    2.3465   -1.2200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7472    2.5070   -2.6675 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1536    4.2169   -3.6258 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4477    2.6112   -3.4081 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0808    5.0482   -1.5179 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3753    3.4210   -1.2839 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9775    5.1691   -3.7445 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1319    5.0866   -2.3486 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8788    1.0163   -4.5135 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6959    0.3087   -4.1905 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1214   -0.3393   -2.6642 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6993   -2.5064   -5.9982 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8054   -0.7365   -6.2320 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7388   -0.5687   -5.9656 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0375   -1.4812   -7.3075 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6957   -3.6142   -6.2138 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0283   -2.4640   -6.3068 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0712   -1.9457   -3.9885 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5048   -2.7551   -3.6543 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5670   -4.8516   -4.4511 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1381   -3.9227   -4.6827 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6892   -4.0136   -2.0058 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2734   -3.3050   -2.4206 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1245   -5.4365   -3.2252 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8826   -5.4962   -1.4828 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1443   -6.6484   -3.7746 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0763   -7.5472   -2.5060 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6399   -5.7697   -2.0855 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5993   -7.5292   -2.1988 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2168   -7.7659   -0.3410 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4004   -6.0018   -0.2292 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9882   -7.0976    1.5616 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9004   -7.7335    0.3097 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0674   -5.5042   -0.2642 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0865   -5.8767    1.4581 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5437   -3.6070    1.1048 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0363   -4.0536    0.2439 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6262   -5.3545    2.4451 H   0  0  0  0  0  0  0  0  0  0  0  0
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 49128  1  0
 49129  1  0
M  CHG  2  42  -1  46   1
M  END


  Mrv0541 02251208222D          

 50 49  0  0  1  0            999 V2000
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  3  2  1  0  0  0  0
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 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49  6  1  0  0  0  0
 49 50  2  0  0  0  0
M  CHG  2   8  -1  13   1
M  END
> <DATABASE_ID>
HMDB0013404

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C40H80NO7P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-35-45-37-39(38-47-49(43,44)46-36-34-41(3,4)5)48-40(42)33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h17,19,39H,6-16,18,20-38H2,1-5H3/b19-17-/t39-/m1/s1

> <INCHI_KEY>
HJVQHTGUAIETCQ-VEAYGOGPSA-N

> <FORMULA>
C40H80NO7P

> <MOLECULAR_WEIGHT>
718.0395

> <EXACT_MASS>
717.567240431

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
89.96822661300988

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2-{[(2R)-2-[(9Z)-hexadec-9-enoyloxy]-3-(hexadecyloxy)propyl phosphonato]oxy}ethyl)trimethylazanium

> <ALOGPS_LOGP>
5.58

> <JCHEM_LOGP>
8.132670318528252

> <ALOGPS_LOGS>
-7.47

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8550607479245658

> <JCHEM_PKA_STRONGEST_BASIC>
-4.141001335677688

> <JCHEM_POLAR_SURFACE_AREA>
94.12

> <JCHEM_REFRACTIVITY>
217.22710000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
39

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.63e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2-{[(2R)-2-[(9Z)-hexadec-9-enoyloxy]-3-(hexadecyloxy)propyl phosphonato]oxy}ethyl)trimethylazanium

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0013404
     RDKit          3D
PC(O-16:0/16:1(9Z))
129128  0  0  0  0  0  0  0  0999 V2000
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   -5.5717    0.2855    6.7565 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1407   -0.8076    5.4119 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0548    2.1008    5.7659 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5992    0.8949    4.5201 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7327    1.9453    4.9842 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2515    0.7411    3.6851 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0392    3.2584    2.9503 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3756    3.5367    4.0544 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9513    2.0627    2.8961 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6934    1.9689    0.5692 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3006    1.7741   -0.1898 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6960    2.8325    1.0764 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6301    3.4666   -1.2576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2614    4.6752    0.0039 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9033    4.9615   -2.0309 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8849    4.6157   -0.5991 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6245    2.3465   -1.2200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7472    2.5070   -2.6675 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1536    4.2169   -3.6258 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4477    2.6112   -3.4081 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0808    5.0482   -1.5179 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3753    3.4210   -1.2839 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9775    5.1691   -3.7445 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1319    5.0866   -2.3486 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8788    1.0163   -4.5135 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6959    0.3087   -4.1905 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1214   -0.3393   -2.6642 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6993   -2.5064   -5.9982 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8054   -0.7365   -6.2320 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7388   -0.5687   -5.9656 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0375   -1.4812   -7.3075 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6957   -3.6142   -6.2138 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0283   -2.4640   -6.3068 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0712   -1.9457   -3.9885 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5048   -2.7551   -3.6543 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5670   -4.8516   -4.4511 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1381   -3.9227   -4.6827 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6892   -4.0136   -2.0058 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2734   -3.3050   -2.4206 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1245   -5.4365   -3.2252 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8826   -5.4962   -1.4828 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1443   -6.6484   -3.7746 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0763   -7.5472   -2.5060 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6399   -5.7697   -2.0855 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5993   -7.5292   -2.1988 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2168   -7.7659   -0.3410 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4004   -6.0018   -0.2292 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9882   -7.0976    1.5616 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9004   -7.7335    0.3097 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0674   -5.5042   -0.2642 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0865   -5.8767    1.4581 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5437   -3.6070    1.1048 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0363   -4.0536    0.2439 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6262   -5.3545    2.4451 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1813   -4.5923    3.1537 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0086   -2.3447    2.8831 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1549   -3.3720    3.7582 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7539   -1.8355    1.3920 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7797   -2.9313    2.3282 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8846   -3.6205    0.9700 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7119   -0.5783   -2.7648 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7007    0.2729   -1.5630 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7816    1.9182    1.0790 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1200    2.5764    1.1095 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7691    3.9907    2.2061 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9500    4.8598    0.8963 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4867    4.2219   -1.5030 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2033    4.2950   -1.0623 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3609    2.7529   -0.7794 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0648    4.7264    2.2684 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9412    2.9452    1.7838 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9725    4.0791    0.8552 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5085    6.3172    1.3311 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4844    6.1842   -0.4448 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0566    6.1863    0.3983 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  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 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
 19 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
  8 64  1  0
  9 65  1  0
  9 66  1  0
 10 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
 19 79  1  6
 20 80  1  0
 20 81  1  0
 22 82  1  0
 22 83  1  0
 23 84  1  0
 23 85  1  0
 24 86  1  0
 24 87  1  0
 25 88  1  0
 25 89  1  0
 26 90  1  0
 26 91  1  0
 27 92  1  0
 27 93  1  0
 28 94  1  0
 28 95  1  0
 29 96  1  0
 29 97  1  0
 30 98  1  0
 30 99  1  0
 31100  1  0
 31101  1  0
 32102  1  0
 32103  1  0
 33104  1  0
 33105  1  0
 34106  1  0
 34107  1  0
 35108  1  0
 35109  1  0
 36110  1  0
 36111  1  0
 37112  1  0
 37113  1  0
 37114  1  0
 38115  1  0
 38116  1  0
 44117  1  0
 44118  1  0
 45119  1  0
 45120  1  0
 47121  1  0
 47122  1  0
 47123  1  0
 48124  1  0
 48125  1  0
 48126  1  0
 49127  1  0
 49128  1  0
 49129  1  0
M  CHG  2  42  -1  46   1
M  END

HEADER    PROTEIN                                 25-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   25-FEB-12         0                                  
HETATM    1  O   UNK     0      27.680  -6.681   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0      31.681  -5.911   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      30.645  -6.681   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      29.014  -5.911   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0      33.015  -6.681   0.000  0.00  0.00           O+0
HETATM    6  O   UNK     0      29.642  -8.054   0.000  0.00  0.00           O+0
HETATM    7  P   UNK     0      34.349  -5.911   0.000  0.00  0.00           P+0
HETATM    8  O   UNK     0      35.119  -7.245   0.000  0.00  0.00           O-1
HETATM    9  O   UNK     0      33.579  -4.577   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0      35.682  -5.141   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0      37.016  -5.911   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      38.350  -5.141   0.000  0.00  0.00           C+0
HETATM   13  N   UNK     0      39.683  -5.911   0.000  0.00  0.00           N+1
HETATM   14  C   UNK     0      38.913  -7.245   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      40.750  -3.965   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      41.017  -6.681   0.000  0.00  0.00           C+0
HETATM   17  H   UNK     0      31.816  -8.082   0.000  0.00  0.00           H+0
HETATM   18  C   UNK     0       9.009  -6.682   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      10.343  -5.912   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      11.676  -6.682   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      13.010  -5.912   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      14.344  -6.681   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      15.677  -5.911   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      17.011  -6.681   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      18.345  -5.911   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      19.678  -6.681   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      21.012  -5.911   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      22.346  -6.681   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      23.679  -5.911   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      25.013  -6.681   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      26.347  -5.911   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       7.676  -5.912   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       6.342  -6.682   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       8.305  -8.824   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       9.638  -8.054   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      10.972  -8.824   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      12.305  -8.054   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      13.639  -8.824   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      14.973  -8.054   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      16.306  -8.824   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      17.640  -8.824   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      18.974  -8.054   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      20.307  -8.824   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      21.641  -8.054   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      22.974  -8.824   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      24.308  -8.054   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      25.642  -8.824   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      26.975  -8.054   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      28.309  -8.824   0.000  0.00  0.00           C+0
HETATM   50  O   UNK     0      28.309 -10.364   0.000  0.00  0.00           O+0
CONECT    1    4   31                                                       
CONECT    2    3    5                                                       
CONECT    3    2    4    6   17                                             
CONECT    4    3    1                                                       
CONECT    5    2    7                                                       
CONECT    6    3   49                                                       
CONECT    7    5    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    3                                                            
CONECT   18   19   32                                                       
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   31                                                       
CONECT   31   30    1                                                       
CONECT   32   18   33                                                       
CONECT   33   32                                                            
CONECT   34   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    6   50                                                  
CONECT   50   49                                                            
MASTER        0    0    0    0    0    0    0    0   50    0   98    0
END

COMPND    HMDB0013404
HETATM    1  C1  UNL     1      -7.242  -1.489   7.750  1.00  0.00           C  
HETATM    2  C2  UNL     1      -7.621  -0.315   6.876  1.00  0.00           C  
HETATM    3  C3  UNL     1      -6.400   0.058   6.065  1.00  0.00           C  
HETATM    4  C4  UNL     1      -6.740   1.215   5.153  1.00  0.00           C  
HETATM    5  C5  UNL     1      -5.542   1.618   4.329  1.00  0.00           C  
HETATM    6  C6  UNL     1      -5.899   2.766   3.370  1.00  0.00           C  
HETATM    7  C7  UNL     1      -6.969   2.348   2.454  1.00  0.00           C  
HETATM    8  C8  UNL     1      -6.819   2.300   1.168  1.00  0.00           C  
HETATM    9  C9  UNL     1      -5.577   2.656   0.476  1.00  0.00           C  
HETATM   10  C10 UNL     1      -5.876   3.769  -0.507  1.00  0.00           C  
HETATM   11  C11 UNL     1      -4.643   4.191  -1.281  1.00  0.00           C  
HETATM   12  C12 UNL     1      -4.030   3.039  -2.018  1.00  0.00           C  
HETATM   13  C13 UNL     1      -2.848   3.483  -2.821  1.00  0.00           C  
HETATM   14  C14 UNL     1      -1.751   4.140  -2.053  1.00  0.00           C  
HETATM   15  C15 UNL     1      -0.590   4.525  -2.960  1.00  0.00           C  
HETATM   16  C16 UNL     1      -0.003   3.294  -3.587  1.00  0.00           C  
HETATM   17  O1  UNL     1       0.710   3.371  -4.615  1.00  0.00           O  
HETATM   18  O2  UNL     1      -0.233   2.052  -3.044  1.00  0.00           O  
HETATM   19  C17 UNL     1       0.322   0.820  -3.629  1.00  0.00           C  
HETATM   20  C18 UNL     1      -0.740  -0.173  -3.747  1.00  0.00           C  
HETATM   21  O3  UNL     1      -0.534  -1.349  -4.347  1.00  0.00           O  
HETATM   22  C19 UNL     1      -0.208  -1.526  -5.611  1.00  0.00           C  
HETATM   23  C20 UNL     1       1.157  -1.502  -6.177  1.00  0.00           C  
HETATM   24  C21 UNL     1       2.048  -2.641  -5.773  1.00  0.00           C  
HETATM   25  C22 UNL     1       2.373  -2.759  -4.328  1.00  0.00           C  
HETATM   26  C23 UNL     1       3.203  -4.041  -4.114  1.00  0.00           C  
HETATM   27  C24 UNL     1       3.572  -4.145  -2.640  1.00  0.00           C  
HETATM   28  C25 UNL     1       4.321  -5.421  -2.419  1.00  0.00           C  
HETATM   29  C26 UNL     1       3.463  -6.633  -2.735  1.00  0.00           C  
HETATM   30  C27 UNL     1       2.225  -6.685  -1.857  1.00  0.00           C  
HETATM   31  C28 UNL     1       2.661  -6.796  -0.428  1.00  0.00           C  
HETATM   32  C29 UNL     1       1.555  -6.850   0.574  1.00  0.00           C  
HETATM   33  C30 UNL     1       0.662  -5.665   0.639  1.00  0.00           C  
HETATM   34  C31 UNL     1       1.354  -4.390   1.016  1.00  0.00           C  
HETATM   35  C32 UNL     1       1.993  -4.472   2.387  1.00  0.00           C  
HETATM   36  C33 UNL     1       2.709  -3.194   2.756  1.00  0.00           C  
HETATM   37  C34 UNL     1       3.812  -2.858   1.799  1.00  0.00           C  
HETATM   38  C35 UNL     1       1.298   0.374  -2.505  1.00  0.00           C  
HETATM   39  O4  UNL     1       2.199   1.422  -2.392  1.00  0.00           O  
HETATM   40  P1  UNL     1       3.366   1.116  -1.211  1.00  0.00           P  
HETATM   41  O5  UNL     1       4.452   0.285  -1.872  1.00  0.00           O  
HETATM   42  O6  UNL     1       2.614   0.255   0.032  1.00  0.00           O1-
HETATM   43  O7  UNL     1       3.968   2.600  -0.717  1.00  0.00           O  
HETATM   44  C36 UNL     1       4.125   2.701   0.644  1.00  0.00           C  
HETATM   45  C37 UNL     1       4.660   4.028   1.090  1.00  0.00           C  
HETATM   46  N1  UNL     1       5.943   4.371   0.564  1.00  0.00           N1+
HETATM   47  C38 UNL     1       6.226   3.855  -0.742  1.00  0.00           C  
HETATM   48  C39 UNL     1       7.024   3.981   1.452  1.00  0.00           C  
HETATM   49  C40 UNL     1       6.011   5.832   0.475  1.00  0.00           C  
HETATM   50  H1  UNL     1      -8.099  -2.179   7.897  1.00  0.00           H  
HETATM   51  H2  UNL     1      -6.457  -2.120   7.240  1.00  0.00           H  
HETATM   52  H3  UNL     1      -6.852  -1.196   8.732  1.00  0.00           H  
HETATM   53  H4  UNL     1      -8.446  -0.618   6.183  1.00  0.00           H  
HETATM   54  H5  UNL     1      -7.921   0.541   7.523  1.00  0.00           H  
HETATM   55  H6  UNL     1      -5.572   0.286   6.757  1.00  0.00           H  
HETATM   56  H7  UNL     1      -6.141  -0.808   5.412  1.00  0.00           H  
HETATM   57  H8  UNL     1      -7.055   2.101   5.766  1.00  0.00           H  
HETATM   58  H9  UNL     1      -7.599   0.895   4.520  1.00  0.00           H  
HETATM   59  H10 UNL     1      -4.733   1.945   4.984  1.00  0.00           H  
HETATM   60  H11 UNL     1      -5.252   0.741   3.685  1.00  0.00           H  
HETATM   61  H12 UNL     1      -5.039   3.258   2.950  1.00  0.00           H  
HETATM   62  H13 UNL     1      -6.376   3.537   4.054  1.00  0.00           H  
HETATM   63  H14 UNL     1      -7.951   2.063   2.896  1.00  0.00           H  
HETATM   64  H15 UNL     1      -7.693   1.969   0.569  1.00  0.00           H  
HETATM   65  H16 UNL     1      -5.301   1.774  -0.190  1.00  0.00           H  
HETATM   66  H17 UNL     1      -4.696   2.832   1.076  1.00  0.00           H  
HETATM   67  H18 UNL     1      -6.630   3.467  -1.258  1.00  0.00           H  
HETATM   68  H19 UNL     1      -6.261   4.675   0.004  1.00  0.00           H  
HETATM   69  H20 UNL     1      -4.903   4.962  -2.031  1.00  0.00           H  
HETATM   70  H21 UNL     1      -3.885   4.616  -0.599  1.00  0.00           H  
HETATM   71  H22 UNL     1      -3.624   2.346  -1.220  1.00  0.00           H  
HETATM   72  H23 UNL     1      -4.747   2.507  -2.667  1.00  0.00           H  
HETATM   73  H24 UNL     1      -3.154   4.217  -3.626  1.00  0.00           H  
HETATM   74  H25 UNL     1      -2.448   2.611  -3.408  1.00  0.00           H  
HETATM   75  H26 UNL     1      -2.081   5.048  -1.518  1.00  0.00           H  
HETATM   76  H27 UNL     1      -1.375   3.421  -1.284  1.00  0.00           H  
HETATM   77  H28 UNL     1      -0.977   5.169  -3.744  1.00  0.00           H  
HETATM   78  H29 UNL     1       0.132   5.087  -2.349  1.00  0.00           H  
HETATM   79  H30 UNL     1       0.879   1.016  -4.514  1.00  0.00           H  
HETATM   80  H31 UNL     1      -1.696   0.309  -4.190  1.00  0.00           H  
HETATM   81  H32 UNL     1      -1.121  -0.339  -2.664  1.00  0.00           H  
HETATM   82  H33 UNL     1      -0.699  -2.506  -5.998  1.00  0.00           H  
HETATM   83  H34 UNL     1      -0.805  -0.737  -6.232  1.00  0.00           H  
HETATM   84  H35 UNL     1       1.739  -0.569  -5.966  1.00  0.00           H  
HETATM   85  H36 UNL     1       1.037  -1.481  -7.307  1.00  0.00           H  
HETATM   86  H37 UNL     1       1.696  -3.614  -6.214  1.00  0.00           H  
HETATM   87  H38 UNL     1       3.028  -2.464  -6.307  1.00  0.00           H  
HETATM   88  H39 UNL     1       3.071  -1.946  -3.989  1.00  0.00           H  
HETATM   89  H40 UNL     1       1.505  -2.755  -3.654  1.00  0.00           H  
HETATM   90  H41 UNL     1       2.567  -4.852  -4.451  1.00  0.00           H  
HETATM   91  H42 UNL     1       4.138  -3.923  -4.683  1.00  0.00           H  
HETATM   92  H43 UNL     1       2.689  -4.014  -2.006  1.00  0.00           H  
HETATM   93  H44 UNL     1       4.273  -3.305  -2.421  1.00  0.00           H  
HETATM   94  H45 UNL     1       5.124  -5.437  -3.225  1.00  0.00           H  
HETATM   95  H46 UNL     1       4.883  -5.496  -1.483  1.00  0.00           H  
HETATM   96  H47 UNL     1       3.144  -6.648  -3.775  1.00  0.00           H  
HETATM   97  H48 UNL     1       4.076  -7.547  -2.506  1.00  0.00           H  
HETATM   98  H49 UNL     1       1.640  -5.770  -2.086  1.00  0.00           H  
HETATM   99  H50 UNL     1       1.599  -7.529  -2.199  1.00  0.00           H  
HETATM  100  H51 UNL     1       3.217  -7.766  -0.341  1.00  0.00           H  
HETATM  101  H52 UNL     1       3.400  -6.002  -0.229  1.00  0.00           H  
HETATM  102  H53 UNL     1       1.988  -7.098   1.562  1.00  0.00           H  
HETATM  103  H54 UNL     1       0.900  -7.734   0.310  1.00  0.00           H  
HETATM  104  H55 UNL     1       0.067  -5.504  -0.264  1.00  0.00           H  
HETATM  105  H56 UNL     1      -0.087  -5.877   1.458  1.00  0.00           H  
HETATM  106  H57 UNL     1       0.544  -3.607   1.105  1.00  0.00           H  
HETATM  107  H58 UNL     1       2.036  -4.054   0.244  1.00  0.00           H  
HETATM  108  H59 UNL     1       2.626  -5.354   2.445  1.00  0.00           H  
HETATM  109  H60 UNL     1       1.181  -4.592   3.154  1.00  0.00           H  
HETATM  110  H61 UNL     1       2.009  -2.345   2.883  1.00  0.00           H  
HETATM  111  H62 UNL     1       3.155  -3.372   3.758  1.00  0.00           H  
HETATM  112  H63 UNL     1       3.754  -1.835   1.392  1.00  0.00           H  
HETATM  113  H64 UNL     1       4.780  -2.931   2.328  1.00  0.00           H  
HETATM  114  H65 UNL     1       3.885  -3.621   0.970  1.00  0.00           H  
HETATM  115  H66 UNL     1       1.712  -0.578  -2.765  1.00  0.00           H  
HETATM  116  H67 UNL     1       0.701   0.273  -1.563  1.00  0.00           H  
HETATM  117  H68 UNL     1       4.782   1.918   1.079  1.00  0.00           H  
HETATM  118  H69 UNL     1       3.120   2.576   1.109  1.00  0.00           H  
HETATM  119  H70 UNL     1       4.769   3.991   2.206  1.00  0.00           H  
HETATM  120  H71 UNL     1       3.950   4.860   0.896  1.00  0.00           H  
HETATM  121  H72 UNL     1       5.487   4.222  -1.503  1.00  0.00           H  
HETATM  122  H73 UNL     1       7.203   4.295  -1.062  1.00  0.00           H  
HETATM  123  H74 UNL     1       6.361   2.753  -0.779  1.00  0.00           H  
HETATM  124  H75 UNL     1       7.065   4.726   2.268  1.00  0.00           H  
HETATM  125  H76 UNL     1       6.941   2.945   1.784  1.00  0.00           H  
HETATM  126  H77 UNL     1       7.973   4.079   0.855  1.00  0.00           H  
HETATM  127  H78 UNL     1       5.508   6.317   1.331  1.00  0.00           H  
HETATM  128  H79 UNL     1       5.484   6.184  -0.445  1.00  0.00           H  
HETATM  129  H80 UNL     1       7.057   6.186   0.398  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    8   63
CONECT    8    9   64
CONECT    9   10   65   66
CONECT   10   11   67   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   17   18
CONECT   18   19
CONECT   19   20   38   79
CONECT   20   21   80   81
CONECT   21   22
CONECT   22   23   82   83
CONECT   23   24   84   85
CONECT   24   25   86   87
CONECT   25   26   88   89
CONECT   26   27   90   91
CONECT   27   28   92   93
CONECT   28   29   94   95
CONECT   29   30   96   97
CONECT   30   31   98   99
CONECT   31   32  100  101
CONECT   32   33  102  103
CONECT   33   34  104  105
CONECT   34   35  106  107
CONECT   35   36  108  109
CONECT   36   37  110  111
CONECT   37  112  113  114
CONECT   38   39  115  116
CONECT   39   40
CONECT   40   41   41   42   43
CONECT   43   44
CONECT   44   45  117  118
CONECT   45   46  119  120
CONECT   46   47   48   49
CONECT   47  121  122  123
CONECT   48  124  125  126
CONECT   49  127  128  129
END

HMDB0013404
     RDKit          3D
PC(O-16:0/16:1(9Z))
129128  0  0  0  0  0  0  0  0999 V2000
   -7.2420   -1.4885    7.7498 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6207   -0.3150    6.8755 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3996    0.0582    6.0654 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7398    1.2147    5.1527 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5417    1.6178    4.3289 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8985    2.7659    3.3699 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9689    2.3479    2.4544 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8187    2.3005    1.1683 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5773    2.6556    0.4763 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8764    3.7692   -0.5067 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6425    4.1906   -1.2813 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0303    3.0387   -2.0179 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8485    3.4832   -2.8208 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7506    4.1398   -2.0526 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5903    4.5247   -2.9595 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0028    3.2941   -3.5869 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7103    3.3712   -4.6153 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2329    2.0521   -3.0444 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3217    0.8205   -3.6288 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7401   -0.1728   -3.7470 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5342   -1.3493   -4.3467 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2078   -1.5258   -5.6107 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1573   -1.5022   -6.1773 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0480   -2.6414   -5.7733 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3734   -2.7591   -4.3282 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2028   -4.0412   -4.1135 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5723   -4.1454   -2.6396 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3211   -5.4213   -2.4192 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4630   -6.6333   -2.7348 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2247   -6.6847   -1.8573 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6605   -6.7962   -0.4283 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5554   -6.8499    0.5739 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6617   -5.6647    0.6390 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3539   -4.3902    1.0161 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9934   -4.4721    2.3874 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7093   -3.1940    2.7562 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8123   -2.8581    1.7985 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2979    0.3736   -2.5049 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1989    1.4218   -2.3923 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3658    1.1159   -1.2107 P   0  0  0  0  0  5  0  0  0  0  0  0
    4.4516    0.2848   -1.8721 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6144    0.2548    0.0315 O   0  0  0  0  0  1  0  0  0  0  0  0
    3.9680    2.6002   -0.7168 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1247    2.7013    0.6436 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6595    4.0278    1.0904 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9431    4.3707    0.5637 N   0  0  0  0  0  4  0  0  0  0  0  0
    6.2257    3.8547   -0.7424 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0235    3.9805    1.4517 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0114    5.8318    0.4746 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0988   -2.1790    7.8969 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4568   -2.1197    7.2398 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8519   -1.1959    8.7323 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4460   -0.6182    6.1830 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9214    0.5414    7.5225 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5717    0.2855    6.7565 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1407   -0.8076    5.4119 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0548    2.1008    5.7659 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5992    0.8949    4.5201 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7327    1.9453    4.9842 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2515    0.7411    3.6851 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0392    3.2584    2.9503 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3756    3.5367    4.0544 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9513    2.0627    2.8961 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6934    1.9689    0.5692 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3006    1.7741   -0.1898 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6960    2.8325    1.0764 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6301    3.4666   -1.2576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2614    4.6752    0.0039 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9033    4.9615   -2.0309 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8849    4.6157   -0.5991 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6245    2.3465   -1.2200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7472    2.5070   -2.6675 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1536    4.2169   -3.6258 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4477    2.6112   -3.4081 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0808    5.0482   -1.5179 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3753    3.4210   -1.2839 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9775    5.1691   -3.7445 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1319    5.0866   -2.3486 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8788    1.0163   -4.5135 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6959    0.3087   -4.1905 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1214   -0.3393   -2.6642 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6993   -2.5064   -5.9982 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8054   -0.7365   -6.2320 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7388   -0.5687   -5.9656 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0375   -1.4812   -7.3075 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6957   -3.6142   -6.2138 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0283   -2.4640   -6.3068 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0712   -1.9457   -3.9885 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5048   -2.7551   -3.6543 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5670   -4.8516   -4.4511 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1381   -3.9227   -4.6827 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6892   -4.0136   -2.0058 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2734   -3.3050   -2.4206 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1245   -5.4365   -3.2252 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8826   -5.4962   -1.4828 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1443   -6.6484   -3.7746 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0763   -7.5472   -2.5060 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6399   -5.7697   -2.0855 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5993   -7.5292   -2.1988 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2168   -7.7659   -0.3410 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4004   -6.0018   -0.2292 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9882   -7.0976    1.5616 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9004   -7.7335    0.3097 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0674   -5.5042   -0.2642 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0865   -5.8767    1.4581 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5437   -3.6070    1.1048 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0363   -4.0536    0.2439 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6262   -5.3545    2.4451 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1813   -4.5923    3.1537 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0086   -2.3447    2.8831 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1549   -3.3720    3.7582 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7539   -1.8355    1.3920 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7797   -2.9313    2.3282 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8846   -3.6205    0.9700 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7119   -0.5783   -2.7648 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7007    0.2729   -1.5630 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7816    1.9182    1.0790 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1200    2.5764    1.1095 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7691    3.9907    2.2061 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9500    4.8598    0.8963 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4867    4.2219   -1.5030 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2033    4.2950   -1.0623 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3609    2.7529   -0.7794 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0648    4.7264    2.2684 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9412    2.9452    1.7838 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9725    4.0791    0.8552 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5085    6.3172    1.3311 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4844    6.1842   -0.4448 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0566    6.1863    0.3983 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  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 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
 19 38  1  0
 38 39  1  0
 39 40  1  0
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 40 42  1  0
 40 43  1  0
 43 44  1  0
 44 45  1  0
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 46 47  1  0
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 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
  8 64  1  0
  9 65  1  0
  9 66  1  0
 10 67  1  0
 10 68  1  0
 11 69  1  0
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 15 77  1  0
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 19 79  1  6
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 20 81  1  0
 22 82  1  0
 22 83  1  0
 23 84  1  0
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 24 86  1  0
 24 87  1  0
 25 88  1  0
 25 89  1  0
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 27 92  1  0
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 28 94  1  0
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 29 96  1  0
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 30 98  1  0
 30 99  1  0
 31100  1  0
 31101  1  0
 32102  1  0
 32103  1  0
 33104  1  0
 33105  1  0
 34106  1  0
 34107  1  0
 35108  1  0
 35109  1  0
 36110  1  0
 36111  1  0
 37112  1  0
 37113  1  0
 37114  1  0
 38115  1  0
 38116  1  0
 44117  1  0
 44118  1  0
 45119  1  0
 45120  1  0
 47121  1  0
 47122  1  0
 47123  1  0
 48124  1  0
 48125  1  0
 48126  1  0
 49127  1  0
 49128  1  0
 49129  1  0
M  CHG  2  42  -1  46   1
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
1-Palmityl-2-palmitoleoyl-sn-glycero-3-phosphocholine	HMDB
Gpcho(16:0/16:1)	HMDB
Gpcho(16:0/16:1n7)	HMDB
Gpcho(16:0/16:1W7)	HMDB
Gpcho(32:1)	HMDB
Lecithin	HMDB
PC Ae C32:1	HMDB
PC(16:0/16:1)	HMDB
PC(16:0/16:1n7)	HMDB
PC(16:0/16:1W7)	HMDB
PC(32:1)	HMDB
PC(O-32:1)	HMDB
Phosphatidylcholine(16:0/16:1)	HMDB
Phosphatidylcholine(16:0/16:1n7)	HMDB
Phosphatidylcholine(16:0/16:1W7)	HMDB
Phosphatidylcholine(32:1)	HMDB
1-Hexadecanyl-2-(9Z-hexadecenoyl)-sn-glycero-3-phosphocholine	HMDB
PC(o-16:0/16:1(9Z))	Lipid Annotator

Chemical Formula

C₄₀H₈₀NO₇P

Average Molecular Weight

718.0395

Monoisotopic Molecular Weight

717.567240431

IUPAC Name

(2-{[(2R)-2-[(9Z)-hexadec-9-enoyloxy]-3-(hexadecyloxy)propyl phosphonato]oxy}ethyl)trimethylazanium

Traditional Name

(2-{[(2R)-2-[(9Z)-hexadec-9-enoyloxy]-3-(hexadecyloxy)propyl phosphonato]oxy}ethyl)trimethylazanium

CAS Registry Number

Not Available

SMILES

CCCCCCCCCCCCCCCCOC[C@]([H])(COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCC\C=C/CCCCCC

InChI Identifier

InChI=1S/C40H80NO7P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-35-45-37-39(38-47-49(43,44)46-36-34-41(3,4)5)48-40(42)33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h17,19,39H,6-16,18,20-38H2,1-5H3/b19-17-/t39-/m1/s1

InChI Key

HJVQHTGUAIETCQ-VEAYGOGPSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 1-alkyl,2-acylglycero-3-phosphocholines. These are glycerophosphocholines that carry exactly one acyl chain attached to the glycerol moiety through an ester linkage at the O2-position, and one alkyl chain attached through an ether linkage at the O1-position.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Glycerophospholipids

Sub Class

Glycerophosphocholines

Direct Parent

1-alkyl,2-acylglycero-3-phosphocholines

Alternative Parents

Substituents

1-alkyl,2-acylglycero-3-phosphocholine
Phosphocholine
Fatty acid ester
Dialkyl phosphate
Glycerol ether
Organic phosphoric acid derivative
Phosphoric acid ester
Fatty acyl
Alkyl phosphate
Tetraalkylammonium salt
Quaternary ammonium salt
Carboxylic acid ester
Carboxylic acid derivative
Dialkyl ether
Ether
Monocarboxylic acid or derivatives
Organonitrogen compound
Organopnictogen compound
Organic oxygen compound
Carbonyl group
Amine
Organic nitrogen compound
Organooxygen compound
Organic oxide
Hydrocarbon derivative
Organic salt
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

1-alkyl,2-acylglycerophosphocholines (LMGP01020182 )

Ontology

Physiological effect

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 28278231)
Saliva (HMDB: HMDB0013404)

Cellular substructure

Membrane (HMDB: HMDB0013404)
Extracellular (HMDB: HMDB0013404)
Golgi apparatus membrane (HMDB: HMDB0013404)
Cell membrane (HMDB: HMDB0013404)
Cell membrane (HMDB: HMDB0013404)
Intracellular membrane (HMDB: HMDB0013404)

Organelle

Endoplasmic reticulum (HMDB: HMDB0013404)

Tissue

All Tissues (HMDB: HMDB0013404)
All Tissues (HMDB: HMDB0013404)

Excreta

Biofluid or Excreta

Urine (PMID: 24023812)
Feces (PMID: 27624970)

Cell

All cells and tissues (HMDB: HMDB0013404)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0013404)

Source

Endogenous

Endogenous (HMDB: HMDB0013404)

Animal

Animal (HMDB: HMDB0013404)

Exogenous

Food

Food (HMDB: HMDB0013404)

Animal origin

Poultry

Pheasant (FooDB: FOOD00430)
Squab (FooDB: FOOD00481)
Turkey (FooDB: FOOD00494)
Quail (FooDB: FOOD00541)
Anatidae (FooDB: FOOD00576)
Rock ptarmigan (FooDB: FOOD00597)
Columbidae (Dove, Pigeon) (FooDB: FOOD00610)
Chicken (FooDB: FOOD00329)
Mallard duck (FooDB: FOOD00353)
Emu (FooDB: FOOD00360)
Greylag goose (FooDB: FOOD00368)
Guinea hen (FooDB: FOOD00373)
Ostrich (FooDB: FOOD00422)
Velvet duck (FooDB: FOOD00427)

Lagomorph

Ovis

Sheep (Mutton, Lamb) (FooDB: FOOD00473)

Bovine

Venison

Deer (FooDB: FOOD00524)
Mule deer (FooDB: FOOD00348)
Elk (FooDB: FOOD00359)

Caprae

Domestic goat (FooDB: FOOD00529)

Swine

Domestic pig (FooDB: FOOD00536)
Wild boar (FooDB: FOOD00307)

Equine

Horse (FooDB: FOOD00378)

Milk and milk product

Unfermented milk

Milk (Cow) (FooDB: FOOD00618)
Cow milk, pasteurized, vitamin A + D added, 0% fat (FooDB: FOOD00889)
Cow milk, pasteurized, vitamin A + D added, 1% fat (FooDB: FOOD00890)
Cow milk, pasteurized, vitamin A + D added, 2% fat (FooDB: FOOD00891)
Cow milk, pasteurized, vitamin D added, 3.25% fat (FooDB: FOOD00892)

Exogenous (HMDB: HMDB0013404)

Process

Role

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	2.6e-05 g/L	ALOGPS
logP	5.58	ALOGPS
logP	8.13	ChemAxon
logS	-7.5	ALOGPS
pKa (Strongest Acidic)	1.86	ChemAxon
pKa (Strongest Basic)	-4.1	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	39	ChemAxon
Refractivity	217.23 m³·mol⁻¹	ChemAxon
Polarizability	89.97 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]+	276.726	30932474
DeepCCS	[M-H]-	274.901	30932474
DeepCCS	[M-2H]-	308.144	30932474
DeepCCS	[M+Na]+	282.332	30932474
AllCCS	[M+H]+	285.8	32859911
AllCCS	[M+H-H2O]+	285.6	32859911
AllCCS	[M+NH4]+	285.9	32859911
AllCCS	[M+Na]+	285.9	32859911
AllCCS	[M-H]-	276.0	32859911
AllCCS	[M+Na-2H]-	280.1	32859911
AllCCS	[M+HCOO]-	284.6	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
PC(O-16:0/16:1(9Z))	CCCCCCCCCCCCCCCCOC[C@]([H])(COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCC\C=C/CCCCCC	4522.1	Standard polar	33892256
PC(O-16:0/16:1(9Z))	CCCCCCCCCCCCCCCCOC[C@]([H])(COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCC\C=C/CCCCCC	4053.4	Standard non polar	33892256
PC(O-16:0/16:1(9Z))	CCCCCCCCCCCCCCCCOC[C@]([H])(COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCC\C=C/CCCCCC	4680.2	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(O-32:1) 10V, Negative-QTOF	splash10-014i-0000000900-6b1e8c5939e3a683b859	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - PC(O-32:1) 20V, Negative-QTOF	splash10-014r-0070013900-f08f2ed9ea9c4c9b532e	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - PC(O-32:1) 40V, Negative-QTOF	splash10-0ufr-4193100000-76f5a6196fd5421f53e0	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - PC(O-32:1) 10V, Positive-QTOF	splash10-014i-0000000900-88a9e21e5f1bfd319f37	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - PC(O-32:1) 20V, Positive-QTOF	splash10-014i-0000000900-88a9e21e5f1bfd319f37	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - PC(O-32:1) 40V, Positive-QTOF	splash10-00lr-1900611600-b3cde6b219bf4b1b3b58	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - PC(O-32:1) 10V, Negative-QTOF	splash10-0udi-0000000900-39c6f54f073867e80692	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - PC(O-32:1) 20V, Negative-QTOF	splash10-0udi-0000000900-39c6f54f073867e80692	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - PC(O-32:1) 40V, Negative-QTOF	splash10-0udl-0071209200-f3b78d9c2373812b0439	2021-09-25	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	1.2-5.5 uM	Adult (>18 years old)	Both	Normal	Molecular You	details
Blood	Detected and Quantified	3.08 +/- 0.63 uM	Adult (>18 years old)	Both	Normal	28278231	details
Blood	Detected and Quantified	2.61 (2.15-3.14) uM	Newborn (0-30 days old)	Not Available	Normal	25754623	details
Blood	Detected and Quantified	2.67 (2.26-3.29) uM	Infant (0-1 year old)	Not Available	Normal	25754623	details
Feces	Detected and Quantified	0.05 +/- 0.05 nmol/g wet feces	Adult (>18 years old)	Both	Normal	27624970	details
Feces	Detected and Quantified	0.11 +/- 0.1 nmol/g wet feces	Adult (>18 years old)	Both	Normal	27624970	details
Saliva	Detected and Quantified	0.015 +/- 0.004 uM	Adult (>18 years old)	Both	Normal	Zerihun T. Dame, ...	details
Urine	Detected and Quantified	0.0012 +/- 0.0029 umol/mmol creatinine	Children (1 - 13 years old)	Not Specified	Normal	Analysis of 30 no...	details
Urine	Detected and Quantified	0.0015 (0.0002-0.005) 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	2.33 +/- 0.63 uM	Children (1-13 years old)	Both	Obesity	Metabolomics reve...	details
Blood	Detected and Quantified	2.54 +/- 0.62 uM	Children (1-13 years old)	Both	Obesity	Metabolomics reve...	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	2.2309 (1.9781) uM	Adult (>18 years old)	Female	Pregnancy with fetus having congenital heart defect	24704061	details
Blood	Detected and Quantified	3.8034 (1.1018) uM	Adult (>18 years old)	Female	Pregnancy	24704061	details
Urine	Detected and Quantified	0.001 +/- 0.0021 umol/mmol creatinine	Children (1 - 13 years old)	Not Specified	Eosinophilic esophagitis	Analysis of 30 no...	details
Urine	Detected and Quantified	0.0006 +/- 0.0008 umol/mmol creatinine	Children (1 - 13 years old)	Not Specified	Gastroesophageal reflux disease	Analysis of 30 no...	details

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.
Eosinophilic esophagitis
Slae, M., Huynh, H., Wishart, D.S. (2014). Analysis of 30 normal pediatric urine samples via NMR spectroscopy (unpublished work). NA.

Associated OMIM IDs

601665 (Obesity)
610247 (Eosinophilic esophagitis)

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB029404

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

52923742

PDB ID

Not Available

ChEBI ID

89906

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487 ]
Watson AD: Thematic review series: systems biology approaches to metabolic and cardiovascular disorders. Lipidomics: a global approach to lipid analysis in biological systems. J Lipid Res. 2006 Oct;47(10):2101-11. Epub 2006 Aug 10. [PubMed:16902246 ]
Sethi JK, Vidal-Puig AJ: Thematic review series: adipocyte biology. Adipose tissue function and plasticity orchestrate nutritional adaptation. J Lipid Res. 2007 Jun;48(6):1253-62. Epub 2007 Mar 20. [PubMed:17374880 ]
Lingwood D, Simons K: Lipid rafts as a membrane-organizing principle. Science. 2010 Jan 1;327(5961):46-50. doi: 10.1126/science.1174621. [PubMed:20044567 ]
Divecha N, Irvine RF: Phospholipid signaling. Cell. 1995 Jan 27;80(2):269-78. [PubMed:7834746 ]
Cevc, Gregor (1993). Phospholipids Handbook. Marcel Dekker.
Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.

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(O-32:1) (HMDB0013404)

MOL for HMDB0013404 (PC(O-32:1))

3D MOL for HMDB0013404 (PC(O-32:1))

3D SDF for HMDB0013404 (PC(O-32:1))

3D-SDF for HMDB0013404 (PC(O-32:1))

PDB for HMDB0013404 (PC(O-32:1))

3D PDB for HMDB0013404 (PC(O-32:1))

SMILES for HMDB0013404 (PC(O-32:1))

INCHI for HMDB0013404 (PC(O-32:1))

Structure for HMDB0013404 (PC(O-32:1))

3D Structure for HMDB0013404 (PC(O-32:1))

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

MS/MS Spectra

Enzymes

Transporters