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Showing metabocard for PC(14:0/20:3(5Z,8Z,11Z)) (HMDB0007881)

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IdentificationTaxonomyOntologyPhysical propertiesSpectraBiological propertiesConcentrationsLinksReferencesenzymes (77)transporters (1) Show 78 proteinsXML
enzymes (77)transporters (1) Show 78 proteins
Record Information
Version5.0
StatusDetected and Quantified
Creation Date2008-09-12 01:27:40 UTC
Update Date2022-03-07 02:49:57 UTC
HMDB IDHMDB0007881
Secondary Accession Numbers
  • HMDB07881
Metabolite Identification
Common NamePC(14:0/20:3(5Z,8Z,11Z))
DescriptionPC(14:0/20:3(5Z,8Z,11Z)) is a phosphatidylcholine (PC or GPCho). It is a glycerophospholipid in which a phosphorylcholine moiety occupies a glycerol substitution site. As is the case with diacylglycerols, glycerophosphocholines can have many different combinations of fatty acids of varying lengths and saturation attached at the C-1 and C-2 positions. Fatty acids containing 16, 18 and 20 carbons are the most common. PC(14:0/20:3(5Z,8Z,11Z)), in particular, consists of one chain of myristic acid at the C-1 position and one chain of mead acid at the C-2 position. The myristic acid moiety is derived from nutmeg and butter, while the mead acid moiety is derived from fish oils, liver and kidney. Phospholipids, are ubiquitous in nature and are key components of the lipid bilayer of cells, as well as being involved in metabolism and signaling.While most phospholipids have a saturated fatty acid on C-1 and an unsaturated fatty acid on C-2 of the glycerol backbone, the fatty acid distribution at the C-1 and C-2 positions of glycerol within phospholipids is continually in flux, owing to phospholipid degradation and the continuous phospholipid remodeling that occurs while these molecules are in membranes. PCs can be synthesized via three different routes. In one route, choline is activated first by phosphorylation and then by coupling to CDP prior to attachment to phosphatidic acid. PCs can also synthesized by the addition of choline to CDP-activated 1,2-diacylglycerol. A third route to PC synthesis involves the conversion of either PS or PE to PC.
Structure
Data?1582752510
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0007881 (PC(14:0/20:3(5Z,8Z,11Z)))


  Mrv0541 02231221492D          

 53 52  0  0  1  0            999 V2000
   17.4671  -12.3899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7619  -12.7970    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.0568  -12.3899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1723  -12.7970    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.3516  -12.7970    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.7619  -13.6113    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.8775  -12.3899    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   19.2846  -13.0950    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   18.4704  -11.6846    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.5826  -11.9827    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.2878  -12.3899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9930  -11.9827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6982  -12.3899    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   21.2910  -13.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.4687  -11.5668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.4034  -12.7970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3489  -12.7970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0634  -12.3845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7778  -12.7970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4923  -12.3845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2068  -12.7970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9213  -12.3845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6358  -12.7970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3502  -12.3845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0647  -12.7970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7792  -12.3845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4937  -12.7970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2081  -12.3845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9227  -12.7970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6371  -12.3845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6371  -11.5595    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4724  -14.0238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1869  -13.6113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9014  -14.0238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6159  -13.6113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3304  -14.0238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0448  -13.6113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7593  -14.0238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4738  -13.6113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1882  -14.0238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9027  -14.0238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6172  -13.6113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3316  -14.0238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0461  -14.0238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7606  -13.6113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4751  -14.0238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1896  -14.0238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9040  -13.6113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6185  -14.0238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3330  -13.6113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0474  -14.0238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0474  -14.8488    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.5609  -13.2590    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  1  4  1  0  0  0  0
  3  5  1  0  0  0  0
  2  6  1  6  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  7 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30  5  1  0  0  0  0
 30 31  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  2  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  2  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
 51  6  1  0  0  0  0
 51 52  2  0  0  0  0
  2 53  1  1  0  0  0
M  CHG  2   8  -1  13   1
M  END
Download

3D MOL for HMDB0007881 (PC(14:0/20:3(5Z,8Z,11Z)))

HMDB0007881
     RDKit          3D
PC(14:0/20:3(5Z,8Z,11Z))
130129  0  0  0  0  0  0  0  0999 V2000
   -2.1534   -1.2884  -10.4013 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0048   -0.7666   -9.5727 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0518   -1.2951   -8.1469 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3483   -0.8389   -7.5363 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3701   -1.3939   -6.0894 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6526   -0.9533   -5.4966 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9171   -1.3977   -4.1127 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0516   -0.8785   -3.0353 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6558   -1.1549   -3.1718 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7199   -0.2406   -3.1764 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0161    1.1766   -3.0395 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5433    1.9211   -4.2151 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3315    2.8894   -4.0804 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9220    3.3259   -2.8169 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5185    4.7448   -2.5367 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3406    5.7299   -2.4060 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7884    5.6508   -2.5066 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3294    6.1022   -1.1292 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8952    5.0256   -0.1214 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6075    3.7723   -0.3835 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5872    3.7963   -1.2244 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3729    2.5255    0.1632 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2054    1.4164   -0.2076 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4939    0.2599   -0.7765 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5884   -0.4123    0.0859 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8748   -1.4960   -0.3682 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0249   -1.8621   -1.5613 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9358   -2.2502    0.5008 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2741   -3.3278   -0.2795 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6167   -4.2857    0.3978 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8192   -3.8704    1.1173 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6595   -2.9969    2.3443 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8010   -3.6331    3.3693 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4157   -3.0328    4.6237 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2314   -2.5991    5.7282 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1584   -1.4791    5.8094 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3119   -1.3998    4.9117 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2288   -0.1914    5.2602 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3570   -0.2498    4.2464 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3526    0.8539    4.4355 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8883    1.0068    1.1170 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8868    0.6717    2.0388 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4338    0.2007    3.5326 P   0  0  0  0  0  5  0  0  0  0  0  0
    5.9405    0.1022    3.5110 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8518   -1.3620    3.8627 O   0  0  0  0  0  1  0  0  0  0  0  0
    4.0081    1.2555    4.7897 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8494    1.9408    4.5310 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4048    2.8670    5.6040 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1289    2.2634    6.8789 N   0  0  0  0  0  4  0  0  0  0  0  0
    3.3084    2.3608    7.7121 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0295    2.9314    7.5668 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7789    0.8670    6.8098 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8754   -0.4798  -10.6642 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7192   -2.0689   -9.8784 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7390   -1.7170  -11.3419 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0465    0.3424   -9.5496 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0500   -1.1337  -10.0146 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0504   -2.4020   -8.1329 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2134   -0.8440   -7.5738 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4192    0.2779   -7.4947 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2045   -1.2777   -8.0700 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4949   -1.0513   -5.5712 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4264   -2.5175   -6.1780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5129   -1.2197   -6.1864 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6667    0.1896   -5.5796 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9699   -1.0087   -3.8699 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9916   -2.5410   -4.0596 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3686    0.1834   -2.8825 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3853   -1.4581   -2.0914 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3270   -2.1976   -3.2819 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3518   -0.5051   -3.2870 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6056    1.5575   -2.0531 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0920    1.4525   -2.9334 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9183    1.6706   -5.1897 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6724    3.4411   -4.9796 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7205    2.7761   -1.9121 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0449    3.2368   -2.9573 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5844    4.9195   -2.4404 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9159    6.7324   -2.1943 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1398    6.4764   -3.2034 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2512    4.7143   -2.7478 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7989    7.0176   -0.8313 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4181    6.1483   -1.1189 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1501    5.4153    0.8818 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7874    4.9139   -0.1690 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0132    1.7348   -0.9115 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9674    0.5721   -1.7101 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2745   -0.5142   -1.0446 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4921   -2.6382    1.3556 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1314   -1.5175    0.7987 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1119   -3.9267   -0.7717 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2685   -2.8541   -1.1476 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9697   -5.0103   -0.4246 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0116   -5.0197    1.0225 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4536   -4.7488    1.4158 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4956   -3.2795    0.4223 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7336   -3.0728    2.7964 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5446   -1.9401    2.1769 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1312   -4.0267    2.7940 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2618   -4.6767    3.6277 H   0  0  0  0  0  0  0  0  0  0  0  0
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 52128  1  0
 52129  1  0
 52130  1  0
M  CHG  2  45  -1  49   1
M  END
Download

3D SDF for HMDB0007881 (PC(14:0/20:3(5Z,8Z,11Z)))


  Mrv0541 02231221492D          

 53 52  0  0  1  0            999 V2000
   17.4671  -12.3899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7619  -12.7970    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.0568  -12.3899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1723  -12.7970    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.3516  -12.7970    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   18.8775  -12.3899    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   19.2846  -13.0950    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   18.4704  -11.6846    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.5826  -11.9827    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.2878  -12.3899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9930  -11.9827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6982  -12.3899    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   21.2910  -13.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.4687  -11.5668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.4034  -12.7970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.9213  -12.3845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.2081  -12.3845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9227  -12.7970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
 51  6  1  0  0  0  0
 51 52  2  0  0  0  0
  2 53  1  1  0  0  0
M  CHG  2   8  -1  13   1
M  END
> <DATABASE_ID>
HMDB0007881

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C42H78NO8P/c1-6-8-10-12-14-16-18-19-20-21-22-23-25-27-29-31-33-35-42(45)51-40(39-50-52(46,47)49-37-36-43(3,4)5)38-48-41(44)34-32-30-28-26-24-17-15-13-11-9-7-2/h19-20,22-23,27,29,40H,6-18,21,24-26,28,30-39H2,1-5H3/b20-19-,23-22-,29-27-/t40-/m1/s1

> <INCHI_KEY>
XWHIBISICRMDDW-ZLBNXBDKSA-N

> <FORMULA>
C42H78NO8P

> <MOLECULAR_WEIGHT>
756.0444

> <EXACT_MASS>
755.546504989

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
91.64413677778711

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2-{[(2R)-2-[(5Z,8Z,11Z)-icosa-5,8,11-trienoyloxy]-3-(tetradecanoyloxy)propyl phosphonato]oxy}ethyl)trimethylazanium

> <ALOGPS_LOGP>
5.49

> <JCHEM_LOGP>
7.91716873919492

> <ALOGPS_LOGS>
-7.44

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8550572064466984

> <JCHEM_PKA_STRONGEST_BASIC>
-6.744217246680168

> <JCHEM_POLAR_SURFACE_AREA>
111.19

> <JCHEM_REFRACTIVITY>
228.41690000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
39

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.91e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
lecithin

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0007881 (PC(14:0/20:3(5Z,8Z,11Z)))

HMDB0007881
     RDKit          3D
PC(14:0/20:3(5Z,8Z,11Z))
130129  0  0  0  0  0  0  0  0999 V2000
   -2.1534   -1.2884  -10.4013 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0048   -0.7666   -9.5727 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.3701   -1.3939   -6.0894 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.9171   -1.3977   -4.1127 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0516   -0.8785   -3.0353 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6558   -1.1549   -3.1718 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7199   -0.2406   -3.1764 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0161    1.1766   -3.0395 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.3406    5.7299   -2.4060 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.3294    6.1022   -1.1292 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8952    5.0256   -0.1214 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6075    3.7723   -0.3835 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5872    3.7963   -1.2244 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3729    2.5255    0.1632 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.3563   -3.7948    5.0895 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4963   -2.4463    6.6439 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8023   -3.5612    6.1653 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5182   -0.5133    5.7393 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.9367   -2.2845    4.9200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9613   -1.1107    3.8702 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.7046    0.7596    5.1554 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9332   -0.1593    3.2128 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8478   -1.2476    4.3539 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3846    0.3972    4.4310 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3472    1.6071    3.6344 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2316    1.3473    5.4377 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5032    0.1166    0.9237 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.9139    2.5379    3.5908 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.0901    3.7505    5.7191 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4104    1.4935    8.4104 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2892    3.2919    8.3344 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2442    2.3950    7.1279 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9276    3.9852    7.2319 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0985    2.3463    7.3656 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8301    0.4903    7.8747 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4872    0.2441    6.2373 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7139    0.7182    6.5193 H   0  0  0  0  0  0  0  0  0  0  0  0
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 51126  1  0
 51127  1  0
 52128  1  0
 52129  1  0
 52130  1  0
M  CHG  2  45  -1  49   1
M  END
Download

PDB for HMDB0007881 (PC(14:0/20:3(5Z,8Z,11Z)))

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      32.605 -23.128   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      31.289 -23.888   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      29.973 -23.128   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0      33.922 -23.888   0.000  0.00  0.00           O+0
HETATM    5  O   UNK     0      28.656 -23.888   0.000  0.00  0.00           O+0
HETATM    6  O   UNK     0      31.289 -25.408   0.000  0.00  0.00           O+0
HETATM    7  P   UNK     0      35.238 -23.128   0.000  0.00  0.00           P+0
HETATM    8  O   UNK     0      35.998 -24.444   0.000  0.00  0.00           O-1
HETATM    9  O   UNK     0      34.478 -21.811   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0      36.554 -22.368   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0      37.871 -23.128   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      39.187 -22.368   0.000  0.00  0.00           C+0
HETATM   13  N   UNK     0      40.503 -23.128   0.000  0.00  0.00           N+1
HETATM   14  C   UNK     0      39.743 -24.444   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      41.942 -21.591   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      41.820 -23.888   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       9.985 -23.888   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      11.318 -23.118   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      12.652 -23.888   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      13.986 -23.118   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      15.319 -23.888   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      16.653 -23.118   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      17.987 -23.888   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      19.320 -23.118   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      20.654 -23.888   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      21.988 -23.118   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      23.322 -23.888   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      24.655 -23.118   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      25.989 -23.888   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      27.323 -23.118   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      27.323 -21.578   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0       4.615 -26.178   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       5.949 -25.408   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       7.283 -26.178   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       8.616 -25.408   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       9.950 -26.178   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      11.284 -25.408   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      12.617 -26.178   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      13.951 -25.408   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      15.285 -26.178   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      16.618 -26.178   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      17.952 -25.408   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      19.286 -26.178   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      20.619 -26.178   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      21.953 -25.408   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      23.287 -26.178   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      24.621 -26.178   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      25.954 -25.408   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      27.288 -26.178   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      28.622 -25.408   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      29.955 -26.178   0.000  0.00  0.00           C+0
HETATM   52  O   UNK     0      29.955 -27.718   0.000  0.00  0.00           O+0
HETATM   53  H   UNK     0      32.780 -24.750   0.000  0.00  0.00           H+0
CONECT    1    2    4                                                       
CONECT    2    1    3    6   53                                             
CONECT    3    2    5                                                       
CONECT    4    1    7                                                       
CONECT    5    3   30                                                       
CONECT    6    2   51                                                       
CONECT    7    4    8    9   10                                             
CONECT    8    7                                                            
CONECT    9    7                                                            
CONECT   10    7   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14   15   16                                             
CONECT   14   13                                                            
CONECT   15   13                                                            
CONECT   16   13                                                            
CONECT   17   18                                                            
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29    5   31                                                  
CONECT   31   30                                                            
CONECT   32   33                                                            
CONECT   33   32   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   39                                                       
CONECT   39   38   40                                                       
CONECT   40   39   41                                                       
CONECT   41   40   42                                                       
CONECT   42   41   43                                                       
CONECT   43   42   44                                                       
CONECT   44   43   45                                                       
CONECT   45   44   46                                                       
CONECT   46   45   47                                                       
CONECT   47   46   48                                                       
CONECT   48   47   49                                                       
CONECT   49   48   50                                                       
CONECT   50   49   51                                                       
CONECT   51   50    6   52                                                  
CONECT   52   51                                                            
CONECT   53    2                                                            
MASTER        0    0    0    0    0    0    0    0   53    0  104    0
END
Download

3D PDB for HMDB0007881 (PC(14:0/20:3(5Z,8Z,11Z)))

COMPND    HMDB0007881
HETATM    1  C1  UNL     1      -2.153  -1.288 -10.401  1.00  0.00           C  
HETATM    2  C2  UNL     1      -1.005  -0.767  -9.573  1.00  0.00           C  
HETATM    3  C3  UNL     1      -1.052  -1.295  -8.147  1.00  0.00           C  
HETATM    4  C4  UNL     1      -2.348  -0.839  -7.536  1.00  0.00           C  
HETATM    5  C5  UNL     1      -2.370  -1.394  -6.089  1.00  0.00           C  
HETATM    6  C6  UNL     1      -3.653  -0.953  -5.497  1.00  0.00           C  
HETATM    7  C7  UNL     1      -3.917  -1.398  -4.113  1.00  0.00           C  
HETATM    8  C8  UNL     1      -3.052  -0.878  -3.035  1.00  0.00           C  
HETATM    9  C9  UNL     1      -1.656  -1.155  -3.172  1.00  0.00           C  
HETATM   10  C10 UNL     1      -0.720  -0.241  -3.176  1.00  0.00           C  
HETATM   11  C11 UNL     1      -1.016   1.177  -3.040  1.00  0.00           C  
HETATM   12  C12 UNL     1      -0.543   1.921  -4.215  1.00  0.00           C  
HETATM   13  C13 UNL     1       0.332   2.889  -4.080  1.00  0.00           C  
HETATM   14  C14 UNL     1       0.922   3.326  -2.817  1.00  0.00           C  
HETATM   15  C15 UNL     1       0.519   4.745  -2.537  1.00  0.00           C  
HETATM   16  C16 UNL     1       1.341   5.730  -2.406  1.00  0.00           C  
HETATM   17  C17 UNL     1       2.788   5.651  -2.507  1.00  0.00           C  
HETATM   18  C18 UNL     1       3.329   6.102  -1.129  1.00  0.00           C  
HETATM   19  C19 UNL     1       2.895   5.026  -0.121  1.00  0.00           C  
HETATM   20  C20 UNL     1       3.607   3.772  -0.383  1.00  0.00           C  
HETATM   21  O1  UNL     1       4.587   3.796  -1.224  1.00  0.00           O  
HETATM   22  O2  UNL     1       3.373   2.526   0.163  1.00  0.00           O  
HETATM   23  C21 UNL     1       4.205   1.416  -0.208  1.00  0.00           C  
HETATM   24  C22 UNL     1       3.494   0.260  -0.777  1.00  0.00           C  
HETATM   25  O3  UNL     1       2.588  -0.412   0.086  1.00  0.00           O  
HETATM   26  C23 UNL     1       1.875  -1.496  -0.368  1.00  0.00           C  
HETATM   27  O4  UNL     1       2.025  -1.862  -1.561  1.00  0.00           O  
HETATM   28  C24 UNL     1       0.936  -2.250   0.501  1.00  0.00           C  
HETATM   29  C25 UNL     1       0.274  -3.328  -0.280  1.00  0.00           C  
HETATM   30  C26 UNL     1      -0.617  -4.286   0.398  1.00  0.00           C  
HETATM   31  C27 UNL     1      -1.819  -3.870   1.117  1.00  0.00           C  
HETATM   32  C28 UNL     1      -1.660  -2.997   2.344  1.00  0.00           C  
HETATM   33  C29 UNL     1      -0.801  -3.633   3.369  1.00  0.00           C  
HETATM   34  C30 UNL     1      -0.416  -3.033   4.624  1.00  0.00           C  
HETATM   35  C31 UNL     1      -1.231  -2.599   5.728  1.00  0.00           C  
HETATM   36  C32 UNL     1      -2.158  -1.479   5.809  1.00  0.00           C  
HETATM   37  C33 UNL     1      -3.312  -1.400   4.912  1.00  0.00           C  
HETATM   38  C34 UNL     1      -4.229  -0.191   5.260  1.00  0.00           C  
HETATM   39  C35 UNL     1      -5.357  -0.250   4.246  1.00  0.00           C  
HETATM   40  C36 UNL     1      -6.353   0.854   4.435  1.00  0.00           C  
HETATM   41  C37 UNL     1       4.888   1.007   1.117  1.00  0.00           C  
HETATM   42  O5  UNL     1       3.887   0.672   2.039  1.00  0.00           O  
HETATM   43  P1  UNL     1       4.434   0.201   3.533  1.00  0.00           P  
HETATM   44  O6  UNL     1       5.941   0.102   3.511  1.00  0.00           O  
HETATM   45  O7  UNL     1       3.852  -1.362   3.863  1.00  0.00           O1-
HETATM   46  O8  UNL     1       4.008   1.256   4.790  1.00  0.00           O  
HETATM   47  C38 UNL     1       2.849   1.941   4.531  1.00  0.00           C  
HETATM   48  C39 UNL     1       2.405   2.867   5.604  1.00  0.00           C  
HETATM   49  N1  UNL     1       2.129   2.263   6.879  1.00  0.00           N1+
HETATM   50  C40 UNL     1       3.308   2.361   7.712  1.00  0.00           C  
HETATM   51  C41 UNL     1       1.030   2.931   7.567  1.00  0.00           C  
HETATM   52  C42 UNL     1       1.779   0.867   6.810  1.00  0.00           C  
HETATM   53  H1  UNL     1      -2.875  -0.480 -10.664  1.00  0.00           H  
HETATM   54  H2  UNL     1      -2.719  -2.069  -9.878  1.00  0.00           H  
HETATM   55  H3  UNL     1      -1.739  -1.717 -11.342  1.00  0.00           H  
HETATM   56  H4  UNL     1      -1.046   0.342  -9.550  1.00  0.00           H  
HETATM   57  H5  UNL     1      -0.050  -1.134 -10.015  1.00  0.00           H  
HETATM   58  H6  UNL     1      -1.050  -2.402  -8.133  1.00  0.00           H  
HETATM   59  H7  UNL     1      -0.213  -0.844  -7.574  1.00  0.00           H  
HETATM   60  H8  UNL     1      -2.419   0.278  -7.495  1.00  0.00           H  
HETATM   61  H9  UNL     1      -3.205  -1.278  -8.070  1.00  0.00           H  
HETATM   62  H10 UNL     1      -1.495  -1.051  -5.571  1.00  0.00           H  
HETATM   63  H11 UNL     1      -2.426  -2.518  -6.178  1.00  0.00           H  
HETATM   64  H12 UNL     1      -4.513  -1.220  -6.186  1.00  0.00           H  
HETATM   65  H13 UNL     1      -3.667   0.190  -5.580  1.00  0.00           H  
HETATM   66  H14 UNL     1      -4.970  -1.009  -3.870  1.00  0.00           H  
HETATM   67  H15 UNL     1      -3.992  -2.541  -4.060  1.00  0.00           H  
HETATM   68  H16 UNL     1      -3.369   0.183  -2.882  1.00  0.00           H  
HETATM   69  H17 UNL     1      -3.385  -1.458  -2.091  1.00  0.00           H  
HETATM   70  H18 UNL     1      -1.327  -2.198  -3.282  1.00  0.00           H  
HETATM   71  H19 UNL     1       0.352  -0.505  -3.287  1.00  0.00           H  
HETATM   72  H20 UNL     1      -0.606   1.557  -2.053  1.00  0.00           H  
HETATM   73  H21 UNL     1      -2.092   1.453  -2.933  1.00  0.00           H  
HETATM   74  H22 UNL     1      -0.918   1.671  -5.190  1.00  0.00           H  
HETATM   75  H23 UNL     1       0.672   3.441  -4.980  1.00  0.00           H  
HETATM   76  H24 UNL     1       0.721   2.776  -1.912  1.00  0.00           H  
HETATM   77  H25 UNL     1       2.045   3.237  -2.957  1.00  0.00           H  
HETATM   78  H26 UNL     1      -0.584   4.920  -2.440  1.00  0.00           H  
HETATM   79  H27 UNL     1       0.916   6.732  -2.194  1.00  0.00           H  
HETATM   80  H28 UNL     1       3.140   6.476  -3.203  1.00  0.00           H  
HETATM   81  H29 UNL     1       3.251   4.714  -2.748  1.00  0.00           H  
HETATM   82  H30 UNL     1       2.799   7.018  -0.831  1.00  0.00           H  
HETATM   83  H31 UNL     1       4.418   6.148  -1.119  1.00  0.00           H  
HETATM   84  H32 UNL     1       3.150   5.415   0.882  1.00  0.00           H  
HETATM   85  H33 UNL     1       1.787   4.914  -0.169  1.00  0.00           H  
HETATM   86  H34 UNL     1       5.013   1.735  -0.912  1.00  0.00           H  
HETATM   87  H35 UNL     1       2.967   0.572  -1.710  1.00  0.00           H  
HETATM   88  H36 UNL     1       4.274  -0.514  -1.045  1.00  0.00           H  
HETATM   89  H37 UNL     1       1.492  -2.638   1.356  1.00  0.00           H  
HETATM   90  H38 UNL     1       0.131  -1.518   0.799  1.00  0.00           H  
HETATM   91  H39 UNL     1       1.112  -3.927  -0.772  1.00  0.00           H  
HETATM   92  H40 UNL     1      -0.268  -2.854  -1.148  1.00  0.00           H  
HETATM   93  H41 UNL     1      -0.970  -5.010  -0.425  1.00  0.00           H  
HETATM   94  H42 UNL     1       0.012  -5.020   1.022  1.00  0.00           H  
HETATM   95  H43 UNL     1      -2.454  -4.749   1.416  1.00  0.00           H  
HETATM   96  H44 UNL     1      -2.496  -3.280   0.422  1.00  0.00           H  
HETATM   97  H45 UNL     1      -2.734  -3.073   2.796  1.00  0.00           H  
HETATM   98  H46 UNL     1      -1.545  -1.940   2.177  1.00  0.00           H  
HETATM   99  H47 UNL     1       0.131  -4.027   2.794  1.00  0.00           H  
HETATM  100  H48 UNL     1      -1.262  -4.677   3.628  1.00  0.00           H  
HETATM  101  H49 UNL     1       0.286  -2.113   4.395  1.00  0.00           H  
HETATM  102  H50 UNL     1       0.356  -3.795   5.089  1.00  0.00           H  
HETATM  103  H51 UNL     1      -0.496  -2.446   6.644  1.00  0.00           H  
HETATM  104  H52 UNL     1      -1.802  -3.561   6.165  1.00  0.00           H  
HETATM  105  H53 UNL     1      -1.518  -0.513   5.739  1.00  0.00           H  
HETATM  106  H54 UNL     1      -2.553  -1.365   6.889  1.00  0.00           H  
HETATM  107  H55 UNL     1      -3.937  -2.284   4.920  1.00  0.00           H  
HETATM  108  H56 UNL     1      -2.961  -1.111   3.870  1.00  0.00           H  
HETATM  109  H57 UNL     1      -4.629  -0.303   6.273  1.00  0.00           H  
HETATM  110  H58 UNL     1      -3.705   0.760   5.155  1.00  0.00           H  
HETATM  111  H59 UNL     1      -4.933  -0.159   3.213  1.00  0.00           H  
HETATM  112  H60 UNL     1      -5.848  -1.248   4.354  1.00  0.00           H  
HETATM  113  H61 UNL     1      -7.385   0.397   4.431  1.00  0.00           H  
HETATM  114  H62 UNL     1      -6.347   1.607   3.634  1.00  0.00           H  
HETATM  115  H63 UNL     1      -6.232   1.347   5.438  1.00  0.00           H  
HETATM  116  H64 UNL     1       5.503   0.117   0.924  1.00  0.00           H  
HETATM  117  H65 UNL     1       5.554   1.811   1.486  1.00  0.00           H  
HETATM  118  H66 UNL     1       2.914   2.538   3.591  1.00  0.00           H  
HETATM  119  H67 UNL     1       2.050   1.191   4.352  1.00  0.00           H  
HETATM  120  H68 UNL     1       1.424   3.306   5.259  1.00  0.00           H  
HETATM  121  H69 UNL     1       3.090   3.751   5.719  1.00  0.00           H  
HETATM  122  H70 UNL     1       3.410   1.494   8.410  1.00  0.00           H  
HETATM  123  H71 UNL     1       3.289   3.292   8.334  1.00  0.00           H  
HETATM  124  H72 UNL     1       4.244   2.395   7.128  1.00  0.00           H  
HETATM  125  H73 UNL     1       0.928   3.985   7.232  1.00  0.00           H  
HETATM  126  H74 UNL     1       1.250   2.929   8.650  1.00  0.00           H  
HETATM  127  H75 UNL     1       0.098   2.346   7.366  1.00  0.00           H  
HETATM  128  H76 UNL     1       1.830   0.490   7.875  1.00  0.00           H  
HETATM  129  H77 UNL     1       2.487   0.244   6.237  1.00  0.00           H  
HETATM  130  H78 UNL     1       0.714   0.718   6.519  1.00  0.00           H  
CONECT    1    2   53   54   55
CONECT    2    3   56   57
CONECT    3    4   58   59
CONECT    4    5   60   61
CONECT    5    6   62   63
CONECT    6    7   64   65
CONECT    7    8   66   67
CONECT    8    9   68   69
CONECT    9   10   10   70
CONECT   10   11   71
CONECT   11   12   72   73
CONECT   12   13   13   74
CONECT   13   14   75
CONECT   14   15   76   77
CONECT   15   16   16   78
CONECT   16   17   79
CONECT   17   18   80   81
CONECT   18   19   82   83
CONECT   19   20   84   85
CONECT   20   21   21   22
CONECT   22   23
CONECT   23   24   41   86
CONECT   24   25   87   88
CONECT   25   26
CONECT   26   27   27   28
CONECT   28   29   89   90
CONECT   29   30   91   92
CONECT   30   31   93   94
CONECT   31   32   95   96
CONECT   32   33   97   98
CONECT   33   34   99  100
CONECT   34   35  101  102
CONECT   35   36  103  104
CONECT   36   37  105  106
CONECT   37   38  107  108
CONECT   38   39  109  110
CONECT   39   40  111  112
CONECT   40  113  114  115
CONECT   41   42  116  117
CONECT   42   43
CONECT   43   44   44   45   46
CONECT   46   47
CONECT   47   48  118  119
CONECT   48   49  120  121
CONECT   49   50   51   52
CONECT   50  122  123  124
CONECT   51  125  126  127
CONECT   52  128  129  130
END
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SMILES for HMDB0007881 (PC(14:0/20:3(5Z,8Z,11Z)))

CCCCCCCCCCCCCC(=O)OC[C@]([H])(COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCC\C=C/C\C=C/C\C=C/CCCCCCCC
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INCHI for HMDB0007881 (PC(14:0/20:3(5Z,8Z,11Z)))

InChI=1S/C42H78NO8P/c1-6-8-10-12-14-16-18-19-20-21-22-23-25-27-29-31-33-35-42(45)51-40(39-50-52(46,47)49-37-36-43(3,4)5)38-48-41(44)34-32-30-28-26-24-17-15-13-11-9-7-2/h19-20,22-23,27,29,40H,6-18,21,24-26,28,30-39H2,1-5H3/b20-19-,23-22-,29-27-/t40-/m1/s1
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View in JSmolView Stereo Labels
Synonyms
ValueSource
1-Myristoyl-2-meadoyl-sn-glycero-3-phosphocholineHMDB
Phosphatidylcholine(14:0/20:3)HMDB
LecithinHMDB
Phosphatidylcholine(34:3)HMDB
GPCho(34:3)HMDB
GPCho(14:0/20:3)HMDB
PC(14:0/20:3)HMDB
1-Tetradecanoyl-2-(5Z,8Z,11Z-eicosatrienoyl)-sn-glycero-3-phosphocholineHMDB
PC(34:3)HMDB
PC(14:0/20:3(5Z,8Z,11Z))Lipid Annotator
Chemical FormulaC42H78NO8P
Average Molecular Weight756.0444
Monoisotopic Molecular Weight755.546504989
IUPAC Name(2-{[(2R)-2-[(5Z,8Z,11Z)-icosa-5,8,11-trienoyloxy]-3-(tetradecanoyloxy)propyl phosphonato]oxy}ethyl)trimethylazanium
Traditional Namelecithin
CAS Registry NumberNot Available
SMILES
CCCCCCCCCCCCCC(=O)OC[C@]([H])(COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCC\C=C/C\C=C/C\C=C/CCCCCCCC
InChI Identifier
InChI=1S/C42H78NO8P/c1-6-8-10-12-14-16-18-19-20-21-22-23-25-27-29-31-33-35-42(45)51-40(39-50-52(46,47)49-37-36-43(3,4)5)38-48-41(44)34-32-30-28-26-24-17-15-13-11-9-7-2/h19-20,22-23,27,29,40H,6-18,21,24-26,28,30-39H2,1-5H3/b20-19-,23-22-,29-27-/t40-/m1/s1
InChI KeyXWHIBISICRMDDW-ZLBNXBDKSA-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.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassGlycerophospholipids
Sub ClassGlycerophosphocholines
Direct ParentPhosphatidylcholines
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 FrameworkAliphatic acyclic compounds
External Descriptors
Ontology
Physiological effect
Health effect
Disposition
Biological locationSource
Process
Naturally occurring process