MiMeDB: Showing metabocard for PC(16:1(9Z)/18:1(9Z)) (MMDBc0033277)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2021-11-19 04:42:08 UTC

Update Date

2024-04-30 20:04:08 UTC

Metabolite ID

MMDBc0033277

Metabolite Identification

Common Name

PC(16:1(9Z)/18:1(9Z))

Description

PC(16:1(9Z)/18:1(9Z)) is a phosphatidylchloline (PC). It is a glycerophospholipid in which a phosphorylcholine moiety occupies a glycerol substitution site. As is the case with diacylglycerols, phosphatidylcholines can have many different combinations of fatty acids of varying lengths and saturation attached to the C-1 and C-2 positions. PC(16:1(9Z)/18:1(9Z)), in particular, consists of one 9Z-hexadecenoyl chain to the C-1 atom, and one 9Z-octadecenoyl to the C-2 atom. In E. coli, PCs can be found in the integral component of the cell outer membrane. They are hydrolyzed by Phospholipases to a 2-acylglycerophosphocholine and a carboxylate.

Structure

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


  Mrv0541 02231221572D          

 53 52  0  0  1  0            999 V2000
   16.0626   -9.4533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3574   -9.8604    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.6523   -9.4533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7678   -9.8604    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.9471   -9.8604    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.3574  -10.6747    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.4730   -9.4533    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   17.8801  -10.1584    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   17.0659   -8.7481    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1781   -9.0461    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.8833   -9.4533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5885   -9.0461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2937   -9.4533    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   19.8865  -10.1584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9463   -8.6007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9989   -9.8604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5156   -9.4479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2301   -9.8604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9445   -9.4479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6590   -9.8604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3735   -9.4479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0879   -9.8604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8024   -9.4479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5169   -9.4479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2313   -9.8604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9458   -9.4479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6603   -9.8604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3747   -9.4479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0892   -9.8604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8037   -9.4479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5182   -9.8604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2326   -9.4479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2326   -8.6229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4969  -11.0872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2113  -10.6746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9258  -11.0872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6403  -10.6747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3547  -11.0872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0693  -10.6747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7837  -11.0872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4982  -10.6747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2127  -11.0872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9271  -11.0871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6416  -10.6746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3561  -11.0871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0706  -10.6746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7851  -11.0871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4995  -10.6746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2140  -11.0871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9285  -10.6746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6430  -11.0871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6430  -11.9122    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.2055  -10.4403    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  1  4  1  0  0  0  0
  3  5  1  0  0  0  0
  2  6  1  6  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  7 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32  5  1  0  0  0  0
 32 33  2  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  1  0  0  0  0
 42 41  1  0  0  0  0
 43 42  2  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
 48 47  1  0  0  0  0
 49 48  1  0  0  0  0
 50 49  1  0  0  0  0
 51 50  1  0  0  0  0
 52 51  2  0  0  0  0
  6 51  1  0  0  0  0
  2 53  1  1  0  0  0
M  CHG  2   8  -1  13   1
M  END

HMDB0008005
     RDKit          3D
PC(16:1(9Z)/18:1(9Z))
132131  0  0  0  0  0  0  0  0999 V2000
    3.3015    6.4783    8.3543 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3423    5.4528    7.9680 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9861    5.8085    6.6190 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9218    5.8433    5.5827 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3256    6.1724    4.2025 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3318    5.2380    3.5660 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5586    5.7826    2.2005 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3440    5.1795    1.0682 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8198    3.8002    0.9607 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8551    2.9873    0.2109 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4444    1.5482    0.0402 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1261    1.4291   -0.7060 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1966    2.0331   -2.0780 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8582    1.8927   -2.7543 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7940    2.6117   -2.0169 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4384    2.4657   -2.6568 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3441    1.8395   -3.7282 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6848    2.9978   -2.0897 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9942    2.9470   -2.5368 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5092    1.5232   -2.6758 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.9498    1.6073   -3.1271 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5441    0.3628   -3.3034 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1511    0.5091   -3.7889 P   0  0  0  0  0  5  0  0  0  0  0  0
   -6.4612    1.9028   -4.3148 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4772   -0.5870   -5.0291 O   0  0  0  0  0  1  0  0  0  0  0  0
   -7.2143    0.1357   -2.5003 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8865    0.9594   -1.4248 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7566    0.7466   -0.2153 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7159   -0.5797    0.3320 N   0  0  0  0  0  4  0  0  0  0  0  0
   -7.1694   -1.5782   -0.5476 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9407   -0.6151    1.5697 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0658   -0.9723    0.7012 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4100    0.8366   -1.4419 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6639   -0.3122   -1.2717 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0234   -0.8050   -2.2384 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5979   -0.9828    0.0371 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6366   -0.3843    0.9865 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7815   -0.3245    0.6475 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5117   -1.6238    0.4239 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4798   -2.5181    1.6131 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2944   -3.7416    1.3925 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8170   -4.5462    0.2231 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6300   -5.7654    0.0332 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3251   -5.9959   -1.0674 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4353   -5.1639   -2.2572 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1140   -5.7160   -3.5801 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8635   -6.2909   -4.0105 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2955   -7.5356   -3.5213 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8633   -7.7931   -2.1486 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2229   -6.8531   -1.6610 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6805   -7.1506   -0.2776 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2652   -8.5385   -0.1330 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3781    6.4100    7.7697 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7095    7.5138    8.3557 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0304    6.2612    9.4153 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1261    5.4652    8.7343 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8899    4.4576    7.9537 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4384    6.8224    6.7335 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7506    5.0064    6.4755 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3658    4.8833    5.6204 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1928    6.6463    5.9055 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7301    7.2008    4.0956 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4035    6.1249    3.5620 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0640    4.1991    3.6382 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3090    5.4525    4.1057 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9536    6.8106    2.1579 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5785    5.7654    0.1511 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8303    3.7686    0.4513 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6581    3.3842    1.9569 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7873    3.0090    0.7927 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0779    3.3998   -0.7920 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2084    1.0677   -0.6046 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3832    0.9684    0.9654 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2800    1.7114   -0.0914 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0070    0.3148   -0.8722 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9163    1.4487   -2.7059 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4586    3.1143   -2.0730 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0057    2.3736   -3.7720 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5785    0.8261   -2.9207 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0046    3.7244   -2.1178 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7481    2.4204   -0.9547 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1645    3.4632   -3.5043 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6379    3.4478   -1.7854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9295    0.9842   -3.4248 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5569    2.2701   -2.4597 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9868    2.1027   -4.1331 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8522    0.6765   -1.1346 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8772    2.0290   -1.7367 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3520    1.4368    0.5771 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8107    1.0145   -0.4559 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0914   -2.5744   -0.0144 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8863   -1.7765   -1.3768 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2034   -1.3237   -0.9999 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0019   -0.0502    1.4740 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7533   -1.6948    1.7882 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5042   -0.1874    2.4173 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9889   -2.0246    1.0452 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4831   -0.3373    1.4826 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7315   -0.9627   -0.1860 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5090   -2.0869   -0.0583 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6225   -0.8450    0.4974 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7598   -0.9165    1.9599 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9966    0.6639    1.2084 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9211    0.2782   -0.2724 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3307    0.2037    1.4584 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5623   -1.3736    0.1923 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1068   -2.1714   -0.4506 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9725   -1.9755    2.4850 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4391   -2.7635    1.9388 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4003   -4.3646    2.3165 H   0  0  0  0  0  0  0  0  0  0  0  0
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 52131  1  0
 52132  1  0
M  CHG  2  25  -1  29   1
M  END


  Mrv0541 02231221572D          

 53 52  0  0  1  0            999 V2000
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 51 50  1  0  0  0  0
 52 51  2  0  0  0  0
  6 51  1  0  0  0  0
  2 53  1  1  0  0  0
M  CHG  2   8  -1  13   1
M  END
> <DATABASE_ID>
MMDBc0033277

> <DATABASE_NAME>
MIME

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

> <INCHI_IDENTIFIER>
InChI=1S/C42H80NO8P/c1-6-8-10-12-14-16-18-20-21-23-25-27-29-31-33-35-42(45)51-40(39-50-52(46,47)49-37-36-43(3,4)5)38-48-41(44)34-32-30-28-26-24-22-19-17-15-13-11-9-7-2/h17,19-21,40H,6-16,18,22-39H2,1-5H3/b19-17-,21-20-/t40-/m1/s1

> <INCHI_KEY>
ZRCWDIULNHKQRD-RWGOWQMXSA-N

> <FORMULA>
C42H80NO8P

> <MOLECULAR_WEIGHT>
758.0603

> <EXACT_MASS>
757.562155053

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
92.22616506351454

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
5.45

> <JCHEM_LOGP>
8.279090395861585

> <ALOGPS_LOGS>
-7.51

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8550572064469137

> <JCHEM_PKA_STRONGEST_BASIC>
-6.744159309169755

> <JCHEM_POLAR_SURFACE_AREA>
111.19

> <JCHEM_REFRACTIVITY>
227.30030000000008

> <JCHEM_ROTATABLE_BOND_COUNT>
40

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.53e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
lecithin

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0008005
     RDKit          3D
PC(16:1(9Z)/18:1(9Z))
132131  0  0  0  0  0  0  0  0999 V2000
    3.3015    6.4783    8.3543 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.3256    6.1724    4.2025 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.4444    1.5482    0.0402 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2955   -7.5356   -3.5213 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.2229   -6.8531   -1.6610 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.8899    4.4576    7.9537 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.1928    6.6463    5.9055 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7301    7.2008    4.0956 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.4586    3.1143   -2.0730 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.1645    3.4632   -3.5043 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6379    3.4478   -1.7854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9295    0.9842   -3.4248 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5569    2.2701   -2.4597 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9868    2.1027   -4.1331 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8522    0.6765   -1.1346 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8772    2.0290   -1.7367 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3520    1.4368    0.5771 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8107    1.0145   -0.4559 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0914   -2.5744   -0.0144 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8863   -1.7765   -1.3768 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2034   -1.3237   -0.9999 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0019   -0.0502    1.4740 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7533   -1.6948    1.7882 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5042   -0.1874    2.4173 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9889   -2.0246    1.0452 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4831   -0.3373    1.4826 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7315   -0.9627   -0.1860 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5090   -2.0869   -0.0583 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6225   -0.8450    0.4974 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7598   -0.9165    1.9599 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9966    0.6639    1.2084 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9211    0.2782   -0.2724 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3307    0.2037    1.4584 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5623   -1.3736    0.1923 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1068   -2.1714   -0.4506 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9725   -1.9755    2.4850 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4391   -2.7635    1.9388 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4003   -4.3646    2.3165 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3715   -3.4736    1.1508 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8755   -3.9274   -0.6738 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7282   -4.7573    0.3777 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6700   -6.5151    0.8234 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9222   -6.9525   -1.1262 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5682   -4.9133   -2.3108 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9290   -4.1597   -2.1800 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9650   -6.5041   -3.7995 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4495   -4.9064   -4.3340 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9501   -6.4234   -5.1637 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0823   -5.4365   -3.9871 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0857   -8.3559   -3.7504 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4764   -7.8975   -4.2684 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6341   -8.0398   -1.4474 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2752   -8.8072   -2.2211 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1469   -5.8248   -1.7215 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1185   -6.9057   -2.3383 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4795   -6.4264   -0.0147 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1056   -7.0596    0.4921 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5421   -9.3269   -0.3753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2138   -8.6391   -0.7133 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5451   -8.6562    0.9354 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  2  0
 23 25  1  0
 23 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 29 31  1  0
 29 32  1  0
 20 33  1  0
 33 34  1  0
 34 35  2  0
 34 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
  1 53  1  0
  1 54  1  0
  1 55  1  0
  2 56  1  0
  2 57  1  0
  3 58  1  0
  3 59  1  0
  4 60  1  0
  4 61  1  0
  5 62  1  0
  5 63  1  0
  6 64  1  0
  6 65  1  0
  7 66  1  0
  8 67  1  0
  9 68  1  0
  9 69  1  0
 10 70  1  0
 10 71  1  0
 11 72  1  0
 11 73  1  0
 12 74  1  0
 12 75  1  0
 13 76  1  0
 13 77  1  0
 14 78  1  0
 14 79  1  0
 15 80  1  0
 15 81  1  0
 19 82  1  0
 19 83  1  0
 20 84  1  6
 21 85  1  0
 21 86  1  0
 27 87  1  0
 27 88  1  0
 28 89  1  0
 28 90  1  0
 30 91  1  0
 30 92  1  0
 30 93  1  0
 31 94  1  0
 31 95  1  0
 31 96  1  0
 32 97  1  0
 32 98  1  0
 32 99  1  0
 36100  1  0
 36101  1  0
 37102  1  0
 37103  1  0
 38104  1  0
 38105  1  0
 39106  1  0
 39107  1  0
 40108  1  0
 40109  1  0
 41110  1  0
 41111  1  0
 42112  1  0
 42113  1  0
 43114  1  0
 44115  1  0
 45116  1  0
 45117  1  0
 46118  1  0
 46119  1  0
 47120  1  0
 47121  1  0
 48122  1  0
 48123  1  0
 49124  1  0
 49125  1  0
 50126  1  0
 50127  1  0
 51128  1  0
 51129  1  0
 52130  1  0
 52131  1  0
 52132  1  0
M  CHG  2  25  -1  29   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      29.984 -17.646   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      28.667 -18.406   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      27.351 -17.646   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0      31.300 -18.406   0.000  0.00  0.00           O+0
HETATM    5  O   UNK     0      26.035 -18.406   0.000  0.00  0.00           O+0
HETATM    6  O   UNK     0      28.667 -19.926   0.000  0.00  0.00           O+0
HETATM    7  P   UNK     0      32.616 -17.646   0.000  0.00  0.00           P+0
HETATM    8  O   UNK     0      33.376 -18.962   0.000  0.00  0.00           O-1
HETATM    9  O   UNK     0      31.856 -16.330   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0      33.932 -16.886   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0      35.249 -17.646   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      36.565 -16.886   0.000  0.00  0.00           C+0
HETATM   13  N   UNK     0      37.882 -17.646   0.000  0.00  0.00           N+1
HETATM   14  C   UNK     0      37.121 -18.962   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      39.100 -16.055   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      39.198 -18.406   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       4.696 -17.636   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       6.030 -18.406   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       7.363 -17.636   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       8.697 -18.406   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      10.031 -17.636   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      11.364 -18.406   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      12.698 -17.636   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      14.032 -17.636   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      15.365 -18.406   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      16.699 -17.636   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      18.033 -18.406   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      19.366 -17.636   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      20.700 -18.406   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      22.034 -17.636   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      23.367 -18.406   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      24.701 -17.636   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      24.701 -16.096   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0       4.661 -20.696   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       5.994 -19.926   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       7.328 -20.696   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       8.662 -19.926   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       9.995 -20.696   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      11.329 -19.926   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      12.663 -20.696   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      13.997 -19.926   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      15.330 -20.696   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      16.664 -20.696   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      17.998 -19.926   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      19.331 -20.696   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      20.665 -19.926   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      21.999 -20.696   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      23.332 -19.926   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      24.666 -20.696   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      26.000 -19.926   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      27.334 -20.696   0.000  0.00  0.00           C+0
HETATM   52  O   UNK     0      27.334 -22.236   0.000  0.00  0.00           O+0
HETATM   53  H   UNK     0      30.250 -19.489   0.000  0.00  0.00           H+0
CONECT    1    2    4                                                       
CONECT    2    1    3    6   53                                             
CONECT    3    2    5                                                       
CONECT    4    1    7                                                       
CONECT    5    3   32                                                       
CONECT    6    2   51                                                       
CONECT    7    4    8    9   10                                             
CONECT    8    7                                                            
CONECT    9    7                                                            
CONECT   10    7   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14   15   16                                             
CONECT   14   13                                                            
CONECT   15   13                                                            
CONECT   16   13                                                            
CONECT   17   18                                                            
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31    5   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   50                                                       
CONECT   50   49   51                                                       
CONECT   51   50   52    6                                                  
CONECT   52   51                                                            
CONECT   53    2                                                            
MASTER        0    0    0    0    0    0    0    0   53    0  104    0
END

COMPND    HMDB0008005
HETATM    1  C1  UNL     1       3.302   6.478   8.354  1.00  0.00           C  
HETATM    2  C2  UNL     1       4.342   5.453   7.968  1.00  0.00           C  
HETATM    3  C3  UNL     1       4.986   5.809   6.619  1.00  0.00           C  
HETATM    4  C4  UNL     1       3.922   5.843   5.583  1.00  0.00           C  
HETATM    5  C5  UNL     1       4.326   6.172   4.203  1.00  0.00           C  
HETATM    6  C6  UNL     1       5.332   5.238   3.566  1.00  0.00           C  
HETATM    7  C7  UNL     1       5.559   5.783   2.201  1.00  0.00           C  
HETATM    8  C8  UNL     1       5.344   5.179   1.068  1.00  0.00           C  
HETATM    9  C9  UNL     1       4.820   3.800   0.961  1.00  0.00           C  
HETATM   10  C10 UNL     1       5.855   2.987   0.211  1.00  0.00           C  
HETATM   11  C11 UNL     1       5.444   1.548   0.040  1.00  0.00           C  
HETATM   12  C12 UNL     1       4.126   1.429  -0.706  1.00  0.00           C  
HETATM   13  C13 UNL     1       4.197   2.033  -2.078  1.00  0.00           C  
HETATM   14  C14 UNL     1       2.858   1.893  -2.754  1.00  0.00           C  
HETATM   15  C15 UNL     1       1.794   2.612  -2.017  1.00  0.00           C  
HETATM   16  C16 UNL     1       0.438   2.466  -2.657  1.00  0.00           C  
HETATM   17  O1  UNL     1       0.344   1.839  -3.728  1.00  0.00           O  
HETATM   18  O2  UNL     1      -0.685   2.998  -2.090  1.00  0.00           O  
HETATM   19  C17 UNL     1      -1.994   2.947  -2.537  1.00  0.00           C  
HETATM   20  C18 UNL     1      -2.509   1.523  -2.676  1.00  0.00           C  
HETATM   21  C19 UNL     1      -3.950   1.607  -3.127  1.00  0.00           C  
HETATM   22  O3  UNL     1      -4.544   0.363  -3.303  1.00  0.00           O  
HETATM   23  P1  UNL     1      -6.151   0.509  -3.789  1.00  0.00           P  
HETATM   24  O4  UNL     1      -6.461   1.903  -4.315  1.00  0.00           O  
HETATM   25  O5  UNL     1      -6.477  -0.587  -5.029  1.00  0.00           O1-
HETATM   26  O6  UNL     1      -7.214   0.136  -2.500  1.00  0.00           O  
HETATM   27  C20 UNL     1      -6.887   0.959  -1.425  1.00  0.00           C  
HETATM   28  C21 UNL     1      -7.757   0.747  -0.215  1.00  0.00           C  
HETATM   29  N1  UNL     1      -7.716  -0.580   0.332  1.00  0.00           N1+
HETATM   30  C22 UNL     1      -7.169  -1.578  -0.548  1.00  0.00           C  
HETATM   31  C23 UNL     1      -6.941  -0.615   1.570  1.00  0.00           C  
HETATM   32  C24 UNL     1      -9.066  -0.972   0.701  1.00  0.00           C  
HETATM   33  O7  UNL     1      -2.410   0.837  -1.442  1.00  0.00           O  
HETATM   34  C25 UNL     1      -1.664  -0.312  -1.272  1.00  0.00           C  
HETATM   35  O8  UNL     1      -1.023  -0.805  -2.238  1.00  0.00           O  
HETATM   36  C26 UNL     1      -1.598  -0.983   0.037  1.00  0.00           C  
HETATM   37  C27 UNL     1      -0.637  -0.384   0.987  1.00  0.00           C  
HETATM   38  C28 UNL     1       0.781  -0.325   0.647  1.00  0.00           C  
HETATM   39  C29 UNL     1       1.512  -1.624   0.424  1.00  0.00           C  
HETATM   40  C30 UNL     1       1.480  -2.518   1.613  1.00  0.00           C  
HETATM   41  C31 UNL     1       2.294  -3.742   1.393  1.00  0.00           C  
HETATM   42  C32 UNL     1       1.817  -4.546   0.223  1.00  0.00           C  
HETATM   43  C33 UNL     1       2.630  -5.765   0.033  1.00  0.00           C  
HETATM   44  C34 UNL     1       3.325  -5.996  -1.067  1.00  0.00           C  
HETATM   45  C35 UNL     1       3.435  -5.164  -2.257  1.00  0.00           C  
HETATM   46  C36 UNL     1       3.114  -5.716  -3.580  1.00  0.00           C  
HETATM   47  C37 UNL     1       1.863  -6.291  -4.011  1.00  0.00           C  
HETATM   48  C38 UNL     1       1.296  -7.536  -3.521  1.00  0.00           C  
HETATM   49  C39 UNL     1       0.863  -7.793  -2.149  1.00  0.00           C  
HETATM   50  C40 UNL     1      -0.223  -6.853  -1.661  1.00  0.00           C  
HETATM   51  C41 UNL     1      -0.681  -7.151  -0.278  1.00  0.00           C  
HETATM   52  C42 UNL     1      -1.265  -8.538  -0.133  1.00  0.00           C  
HETATM   53  H1  UNL     1       2.378   6.410   7.770  1.00  0.00           H  
HETATM   54  H2  UNL     1       3.710   7.514   8.356  1.00  0.00           H  
HETATM   55  H3  UNL     1       3.030   6.261   9.415  1.00  0.00           H  
HETATM   56  H4  UNL     1       5.126   5.465   8.734  1.00  0.00           H  
HETATM   57  H5  UNL     1       3.890   4.458   7.954  1.00  0.00           H  
HETATM   58  H6  UNL     1       5.438   6.822   6.734  1.00  0.00           H  
HETATM   59  H7  UNL     1       5.751   5.006   6.476  1.00  0.00           H  
HETATM   60  H8  UNL     1       3.366   4.883   5.620  1.00  0.00           H  
HETATM   61  H9  UNL     1       3.193   6.646   5.905  1.00  0.00           H  
HETATM   62  H10 UNL     1       4.730   7.201   4.096  1.00  0.00           H  
HETATM   63  H11 UNL     1       3.404   6.125   3.562  1.00  0.00           H  
HETATM   64  H12 UNL     1       5.064   4.199   3.638  1.00  0.00           H  
HETATM   65  H13 UNL     1       6.309   5.452   4.106  1.00  0.00           H  
HETATM   66  H14 UNL     1       5.954   6.811   2.158  1.00  0.00           H  
HETATM   67  H15 UNL     1       5.579   5.765   0.151  1.00  0.00           H  
HETATM   68  H16 UNL     1       3.830   3.769   0.451  1.00  0.00           H  
HETATM   69  H17 UNL     1       4.658   3.384   1.957  1.00  0.00           H  
HETATM   70  H18 UNL     1       6.787   3.009   0.793  1.00  0.00           H  
HETATM   71  H19 UNL     1       6.078   3.400  -0.792  1.00  0.00           H  
HETATM   72  H20 UNL     1       6.208   1.068  -0.605  1.00  0.00           H  
HETATM   73  H21 UNL     1       5.383   0.968   0.965  1.00  0.00           H  
HETATM   74  H22 UNL     1       3.280   1.711  -0.091  1.00  0.00           H  
HETATM   75  H23 UNL     1       4.007   0.315  -0.872  1.00  0.00           H  
HETATM   76  H24 UNL     1       4.916   1.449  -2.706  1.00  0.00           H  
HETATM   77  H25 UNL     1       4.459   3.114  -2.073  1.00  0.00           H  
HETATM   78  H26 UNL     1       3.006   2.374  -3.772  1.00  0.00           H  
HETATM   79  H27 UNL     1       2.579   0.826  -2.921  1.00  0.00           H  
HETATM   80  H28 UNL     1       2.005   3.724  -2.118  1.00  0.00           H  
HETATM   81  H29 UNL     1       1.748   2.420  -0.955  1.00  0.00           H  
HETATM   82  H30 UNL     1      -2.164   3.463  -3.504  1.00  0.00           H  
HETATM   83  H31 UNL     1      -2.638   3.448  -1.785  1.00  0.00           H  
HETATM   84  H32 UNL     1      -1.930   0.984  -3.425  1.00  0.00           H  
HETATM   85  H33 UNL     1      -4.557   2.270  -2.460  1.00  0.00           H  
HETATM   86  H34 UNL     1      -3.987   2.103  -4.133  1.00  0.00           H  
HETATM   87  H35 UNL     1      -5.852   0.676  -1.135  1.00  0.00           H  
HETATM   88  H36 UNL     1      -6.877   2.029  -1.737  1.00  0.00           H  
HETATM   89  H37 UNL     1      -7.352   1.437   0.577  1.00  0.00           H  
HETATM   90  H38 UNL     1      -8.811   1.014  -0.456  1.00  0.00           H  
HETATM   91  H39 UNL     1      -7.091  -2.574  -0.014  1.00  0.00           H  
HETATM   92  H40 UNL     1      -7.886  -1.777  -1.377  1.00  0.00           H  
HETATM   93  H41 UNL     1      -6.203  -1.324  -1.000  1.00  0.00           H  
HETATM   94  H42 UNL     1      -6.002  -0.050   1.474  1.00  0.00           H  
HETATM   95  H43 UNL     1      -6.753  -1.695   1.788  1.00  0.00           H  
HETATM   96  H44 UNL     1      -7.504  -0.187   2.417  1.00  0.00           H  
HETATM   97  H45 UNL     1      -8.989  -2.025   1.045  1.00  0.00           H  
HETATM   98  H46 UNL     1      -9.483  -0.337   1.483  1.00  0.00           H  
HETATM   99  H47 UNL     1      -9.731  -0.963  -0.186  1.00  0.00           H  
HETATM  100  H48 UNL     1      -1.509  -2.087  -0.058  1.00  0.00           H  
HETATM  101  H49 UNL     1      -2.622  -0.845   0.497  1.00  0.00           H  
HETATM  102  H50 UNL     1      -0.760  -0.917   1.960  1.00  0.00           H  
HETATM  103  H51 UNL     1      -0.997   0.664   1.208  1.00  0.00           H  
HETATM  104  H52 UNL     1       0.921   0.278  -0.272  1.00  0.00           H  
HETATM  105  H53 UNL     1       1.331   0.204   1.458  1.00  0.00           H  
HETATM  106  H54 UNL     1       2.562  -1.374   0.192  1.00  0.00           H  
HETATM  107  H55 UNL     1       1.107  -2.171  -0.451  1.00  0.00           H  
HETATM  108  H56 UNL     1       1.972  -1.975   2.485  1.00  0.00           H  
HETATM  109  H57 UNL     1       0.439  -2.764   1.939  1.00  0.00           H  
HETATM  110  H58 UNL     1       2.400  -4.365   2.317  1.00  0.00           H  
HETATM  111  H59 UNL     1       3.372  -3.474   1.151  1.00  0.00           H  
HETATM  112  H60 UNL     1       1.876  -3.927  -0.674  1.00  0.00           H  
HETATM  113  H61 UNL     1       0.728  -4.757   0.378  1.00  0.00           H  
HETATM  114  H62 UNL     1       2.670  -6.515   0.823  1.00  0.00           H  
HETATM  115  H63 UNL     1       3.922  -6.953  -1.126  1.00  0.00           H  
HETATM  116  H64 UNL     1       4.568  -4.913  -2.311  1.00  0.00           H  
HETATM  117  H65 UNL     1       2.929  -4.160  -2.180  1.00  0.00           H  
HETATM  118  H66 UNL     1       3.965  -6.504  -3.800  1.00  0.00           H  
HETATM  119  H67 UNL     1       3.449  -4.906  -4.334  1.00  0.00           H  
HETATM  120  H68 UNL     1       1.950  -6.423  -5.164  1.00  0.00           H  
HETATM  121  H69 UNL     1       1.082  -5.437  -3.987  1.00  0.00           H  
HETATM  122  H70 UNL     1       2.086  -8.356  -3.750  1.00  0.00           H  
HETATM  123  H71 UNL     1       0.476  -7.898  -4.268  1.00  0.00           H  
HETATM  124  H72 UNL     1       1.634  -8.040  -1.447  1.00  0.00           H  
HETATM  125  H73 UNL     1       0.275  -8.807  -2.221  1.00  0.00           H  
HETATM  126  H74 UNL     1       0.147  -5.825  -1.721  1.00  0.00           H  
HETATM  127  H75 UNL     1      -1.119  -6.906  -2.338  1.00  0.00           H  
HETATM  128  H76 UNL     1      -1.480  -6.426  -0.015  1.00  0.00           H  
HETATM  129  H77 UNL     1       0.106  -7.060   0.492  1.00  0.00           H  
HETATM  130  H78 UNL     1      -0.542  -9.327  -0.375  1.00  0.00           H  
HETATM  131  H79 UNL     1      -2.214  -8.639  -0.713  1.00  0.00           H  
HETATM  132  H80 UNL     1      -1.545  -8.656   0.935  1.00  0.00           H  
CONECT    1    2   53   54   55
CONECT    2    3   56   57
CONECT    3    4   58   59
CONECT    4    5   60   61
CONECT    5    6   62   63
CONECT    6    7   64   65
CONECT    7    8    8   66
CONECT    8    9   67
CONECT    9   10   68   69
CONECT   10   11   70   71
CONECT   11   12   72   73
CONECT   12   13   74   75
CONECT   13   14   76   77
CONECT   14   15   78   79
CONECT   15   16   80   81
CONECT   16   17   17   18
CONECT   18   19
CONECT   19   20   82   83
CONECT   20   21   33   84
CONECT   21   22   85   86
CONECT   22   23
CONECT   23   24   24   25   26
CONECT   26   27
CONECT   27   28   87   88
CONECT   28   29   89   90
CONECT   29   30   31   32
CONECT   30   91   92   93
CONECT   31   94   95   96
CONECT   32   97   98   99
CONECT   33   34
CONECT   34   35   35   36
CONECT   36   37  100  101
CONECT   37   38  102  103
CONECT   38   39  104  105
CONECT   39   40  106  107
CONECT   40   41  108  109
CONECT   41   42  110  111
CONECT   42   43  112  113
CONECT   43   44   44  114
CONECT   44   45  115
CONECT   45   46  116  117
CONECT   46   47  118  119
CONECT   47   48  120  121
CONECT   48   49  122  123
CONECT   49   50  124  125
CONECT   50   51  126  127
CONECT   51   52  128  129
CONECT   52  130  131  132
END

HMDB0008005
     RDKit          3D
PC(16:1(9Z)/18:1(9Z))
132131  0  0  0  0  0  0  0  0999 V2000
    3.3015    6.4783    8.3543 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3423    5.4528    7.9680 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9861    5.8085    6.6190 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9218    5.8433    5.5827 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3256    6.1724    4.2025 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3318    5.2380    3.5660 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5586    5.7826    2.2005 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3440    5.1795    1.0682 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8198    3.8002    0.9607 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8551    2.9873    0.2109 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4444    1.5482    0.0402 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1261    1.4291   -0.7060 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1966    2.0331   -2.0780 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8582    1.8927   -2.7543 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7940    2.6117   -2.0169 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4384    2.4657   -2.6568 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3441    1.8395   -3.7282 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6848    2.9978   -2.0897 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9942    2.9470   -2.5368 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5092    1.5232   -2.6758 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.9498    1.6073   -3.1271 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5441    0.3628   -3.3034 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1511    0.5091   -3.7889 P   0  0  0  0  0  5  0  0  0  0  0  0
   -6.4612    1.9028   -4.3148 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4772   -0.5870   -5.0291 O   0  0  0  0  0  1  0  0  0  0  0  0
   -7.2143    0.1357   -2.5003 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8865    0.9594   -1.4248 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7566    0.7466   -0.2153 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7159   -0.5797    0.3320 N   0  0  0  0  0  4  0  0  0  0  0  0
   -7.1694   -1.5782   -0.5476 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9407   -0.6151    1.5697 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0658   -0.9723    0.7012 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4100    0.8366   -1.4419 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6639   -0.3122   -1.2717 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0234   -0.8050   -2.2384 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5979   -0.9828    0.0371 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6366   -0.3843    0.9865 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7815   -0.3245    0.6475 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5117   -1.6238    0.4239 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4798   -2.5181    1.6131 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2944   -3.7416    1.3925 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8170   -4.5462    0.2231 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6300   -5.7654    0.0332 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3251   -5.9959   -1.0674 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4353   -5.1639   -2.2572 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1140   -5.7160   -3.5801 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8635   -6.2909   -4.0105 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2955   -7.5356   -3.5213 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8633   -7.7931   -2.1486 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2229   -6.8531   -1.6610 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6805   -7.1506   -0.2776 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2652   -8.5385   -0.1330 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3781    6.4100    7.7697 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7095    7.5138    8.3557 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0304    6.2612    9.4153 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1261    5.4652    8.7343 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8899    4.4576    7.9537 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4384    6.8224    6.7335 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7506    5.0064    6.4755 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3658    4.8833    5.6204 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1928    6.6463    5.9055 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7301    7.2008    4.0956 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4035    6.1249    3.5620 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0640    4.1991    3.6382 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3090    5.4525    4.1057 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9536    6.8106    2.1579 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5785    5.7654    0.1511 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8303    3.7686    0.4513 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6581    3.3842    1.9569 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7873    3.0090    0.7927 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0779    3.3998   -0.7920 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2084    1.0677   -0.6046 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3832    0.9684    0.9654 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2800    1.7114   -0.0914 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0070    0.3148   -0.8722 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9163    1.4487   -2.7059 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4586    3.1143   -2.0730 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0057    2.3736   -3.7720 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5785    0.8261   -2.9207 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0046    3.7244   -2.1178 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7481    2.4204   -0.9547 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1645    3.4632   -3.5043 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6379    3.4478   -1.7854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9295    0.9842   -3.4248 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5569    2.2701   -2.4597 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9868    2.1027   -4.1331 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8522    0.6765   -1.1346 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8772    2.0290   -1.7367 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3520    1.4368    0.5771 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8107    1.0145   -0.4559 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0914   -2.5744   -0.0144 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8863   -1.7765   -1.3768 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2034   -1.3237   -0.9999 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0019   -0.0502    1.4740 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7533   -1.6948    1.7882 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5042   -0.1874    2.4173 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9889   -2.0246    1.0452 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4831   -0.3373    1.4826 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7315   -0.9627   -0.1860 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5090   -2.0869   -0.0583 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6225   -0.8450    0.4974 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7598   -0.9165    1.9599 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9966    0.6639    1.2084 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9211    0.2782   -0.2724 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3307    0.2037    1.4584 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5623   -1.3736    0.1923 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1068   -2.1714   -0.4506 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9725   -1.9755    2.4850 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4391   -2.7635    1.9388 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4003   -4.3646    2.3165 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3715   -3.4736    1.1508 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8755   -3.9274   -0.6738 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7282   -4.7573    0.3777 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6700   -6.5151    0.8234 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9222   -6.9525   -1.1262 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5682   -4.9133   -2.3108 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9290   -4.1597   -2.1800 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9650   -6.5041   -3.7995 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4495   -4.9064   -4.3340 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9501   -6.4234   -5.1637 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0823   -5.4365   -3.9871 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0857   -8.3559   -3.7504 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4764   -7.8975   -4.2684 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6341   -8.0398   -1.4474 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2752   -8.8072   -2.2211 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1469   -5.8248   -1.7215 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1185   -6.9057   -2.3383 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4795   -6.4264   -0.0147 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1056   -7.0596    0.4921 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5421   -9.3269   -0.3753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2138   -8.6391   -0.7133 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5451   -8.6562    0.9354 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
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 16 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 23 25  1  0
 23 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 29 31  1  0
 29 32  1  0
 20 33  1  0
 33 34  1  0
 34 35  2  0
 34 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
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 48 49  1  0
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 51 52  1  0
  1 53  1  0
  1 54  1  0
  1 55  1  0
  2 56  1  0
  2 57  1  0
  3 58  1  0
  3 59  1  0
  4 60  1  0
  4 61  1  0
  5 62  1  0
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 31 96  1  0
 32 97  1  0
 32 98  1  0
 32 99  1  0
 36100  1  0
 36101  1  0
 37102  1  0
 37103  1  0
 38104  1  0
 38105  1  0
 39106  1  0
 39107  1  0
 40108  1  0
 40109  1  0
 41110  1  0
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 42112  1  0
 42113  1  0
 43114  1  0
 44115  1  0
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 48123  1  0
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 49125  1  0
 50126  1  0
 50127  1  0
 51128  1  0
 51129  1  0
 52130  1  0
 52131  1  0
 52132  1  0
M  CHG  2  25  -1  29   1
M  END

Synonyms

Value	Source
1-Palmitoleoyl-2-oleoyl-sn-glycero-3-phosphocholine	ChEBI
GPCho(16:1/18:1)	ChEBI
GPCho(16:1n7/18:1n9)	ChEBI
GPCho(16:1W7/18:1W9)	ChEBI
GPCho(34:2)	ChEBI
PC(16:1/18:1)	ChEBI
PC(16:1n7/18:1n9)	ChEBI
PC(16:1W7/18:1W9)	ChEBI
Phosphatidylcholine(16:1/18:1)	ChEBI
Phosphatidylcholine(16:1n7/18:1n9)	ChEBI
Phosphatidylcholine(16:1W7/18:1W9)	ChEBI
Lecithin	HMDB
PC Aa C34:2	HMDB
PC(34:2)	HMDB
Phosphatidylcholine(34:2)	HMDB
1-(9Z-Hexadecenoyl)-2-(9Z-octadecenoyl)-sn-glycero-3-phosphocholine	HMDB
PC(16:1(9Z)/18:1(9Z))	Lipid Annotator

Molecular Formula

C₄₂H₈₀NO₈P

Average Mass

758.0603

Monoisotopic Mass

757.562155053

IUPAC Name

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

Traditional Name

lecithin

CAS Registry Number

8002-43-5

SMILES

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

InChI Identifier

InChI=1S/C42H80NO8P/c1-6-8-10-12-14-16-18-20-21-23-25-27-29-31-33-35-42(45)51-40(39-50-52(46,47)49-37-36-43(3,4)5)38-48-41(44)34-32-30-28-26-24-22-19-17-15-13-11-9-7-2/h17,19-21,40H,6-16,18,22-39H2,1-5H3/b19-17-,21-20-/t40-/m1/s1

InChI Key

ZRCWDIULNHKQRD-RWGOWQMXSA-N

Chemical Taxonomy

Description

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

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Glycerophospholipids

Sub Class

Glycerophosphocholines

Direct Parent

Phosphatidylcholines

Alternative Parents

Substituents

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

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

phosphatidylcholine 34:2 (CHEBI:84811 )
Diacylglycerophosphocholines (LMGP01010688 )

Functional Ontology

Not Available

Physical Properties

State

Solid

Predicted Properties

Property	Value	Source
Water Solubility	2.5e-05 g/L	ALOGPS
logP	5.45	ALOGPS
logP	8.28	ChemAxon
logS	-7.5	ALOGPS
pKa (Strongest Acidic)	1.86	ChemAxon
pKa (Strongest Basic)	-6.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	111.19 Å²	ChemAxon
Rotatable Bond Count	40	ChemAxon
Refractivity	227.3 m³·mol⁻¹	ChemAxon
Polarizability	92.23 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	Deposition Date	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0fi7-0000695200-48a7f33446bf9eeade79	2016-09-19	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0zgr-0090000200-050a6e388a232f6cba53	2017-09-01	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0udi-0090001000-46261eb1776c4edb01c7	2017-09-01	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0kci-3090000000-5aa95502dd53f2e1a499	2017-09-01	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0a4i-0000000900-b382b9772ae071121f32	2021-09-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0a59-0600000900-e509931f6dd2f1ba96fd	2021-09-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-001i-1900231200-c69772b3d60645bd7fa7	2021-09-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0a4i-0000000900-4f45d46462d3badb869e	2021-09-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0bt9-0090042700-0f3cc049f13654c0a4dc	2021-09-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0pc0-3191300000-8a3c20947e4487def4fc	2021-09-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0006-0000000900-e3f5d1861df776418aef	2021-09-23	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0006-0030000900-80e8e19a84edd518095b	2021-09-23	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0uf6-0090000400-79f4ee6d8252a51c2b49	2021-09-23	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-03di-0000000900-02ab676d31620f046e54	2021-09-23	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-03di-0000000900-80f99b213a3cb752bf9c	2021-09-23	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-001i-0100390200-652b5161d9c2cb1b0984	2021-09-23	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-001i-0000000900-8ecd56b42b9f6b271e5d	2021-09-25	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-001i-0000000900-ab98c2d6a7f897263cd4	2021-09-25	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0002-0500390200-462303c5fc844785f467	2021-09-25	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)		2022-08-18	View Spectrum

Biological Properties

Cellular Locations

Extracellular
Membrane

Biospecimen Locations

All Tissues
Blood
Feces
Saliva
Urine

Tissue Locations

All Tissues

Associated OMIM IDs

114500 (Colorectal cancer)
610247 (Eosinophilic esophagitis)

Human Proteins and Enzymes

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

Human Pathways

Pathways

Name	SMPDB/PathBank

Metabolic Reactions

Reactions

Reaction ID	Precursor	Product	Enzyme	Reaction Type	Data Source	Reference

Health Effects and Bioactivity

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

Microbial Sources

Superkingdom/Kingdom	Phylum	Total species	Hosts and Body Sites	Microbial Links
Eukaryota/Fungi	Ascomycota	1	Human feces; Human saliva	Unknown

Exposure Sources

Source Type	Source Sub-type	Species	Data Source	Reference

Host Biospecimen and Location

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

External Links

HMDB ID

HMDB0008005

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB025196

KNApSAcK ID

Not Available

Chemspider ID

24766674

KEGG Compound ID

C00157

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

24778767

PDB ID

Not Available

ChEBI ID

84811

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

General References

Ejsing CS, Sampaio JL, Surendranath V, Duchoslav E, Ekroos K, Klemm RW, Simons K, Shevchenko A: Global analysis of the yeast lipidome by quantitative shotgun mass spectrometry. Proc Natl Acad Sci U S A. 2009 Feb 17;106(7):2136-41. doi: 10.1073/pnas.0811700106. Epub 2009 Jan 27. [PubMed:19174513 ]

Showing metabocard for PC(16:1(9Z)/18:1(9Z)) (MMDBc0033277)

MOL for #<Metabolite:0x00007fecdddbe580>

3D MOL for #<Metabolite:0x00007fecdddbe580>

3D SDF for #<Metabolite:0x00007fecdddbe580>

3D-SDF for #<Metabolite:0x00007fecdddbe580>

PDB for #<Metabolite:0x00007fecdddbe580>

3D PDB for #<Metabolite:0x00007fecdddbe580>

SMILES for #<Metabolite:0x00007fecdddbe580>

INCHI for #<Metabolite:0x00007fecdddbe580>

Structure for #<Metabolite:0x00007fecdddbe580>

3D Structure for #<Metabolite:0x00007fecdddbe580>