Showing metabocard for PE(18:2(9Z,12Z)/18:2(9Z,12Z)) (MMDBc0056402)

Record Information
Version1.0
StatusDetected and Quantified
Creation Date2022-07-07 21:02:46 UTC
Update Date2024-04-30 20:55:42 UTC
Metabolite IDMMDBc0056402
Metabolite Identification
Common NamePE(18:2(9Z,12Z)/18:2(9Z,12Z))
DescriptionPE(18:2(9Z,12Z)/18:2(9Z,12Z)) is a phosphatidylethanolamine (PE or GPEtn). It is a glycerophospholipid in which a phosphorylethanolamine moiety occupies a glycerol substitution site. As is the case with diacylglycerols, glycerophosphoethanolamines 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. PE(18:2(9Z,12Z)/18:2(9Z,12Z)), in particular, consists of two chains of linoleic acid at the C-1 and C-2 positions. The linoleic acid moieties are derived from seed oils. Phospholipids, are ubiquitous in nature and are key components of the lipid bilayer of cells, as well as being involved in metabolism and signaling.While most phospholipids have a saturated fatty acid on C-1 and an unsaturated fatty acid on C-2 of the glycerol backbone, the fatty acid distribution at the C-1 and C-2 positions of glycerol within phospholipids is continually in flux, owing to phospholipid degradation and the continuous phospholipid remodeling that occurs while these molecules are in membranes. PEs are neutral zwitterions at physiological pH. They mostly have palmitic or stearic acid on carbon 1 and a long chain unsaturated fatty acid (e.g. 18:2, 20:4 and 22:6) on carbon 2. PE synthesis can occur via two pathways. The first requires that ethanolamine be activated by phosphorylation and then coupled to CDP. The ethanolamine is then transferred from CDP-ethanolamine to phosphatidic acid to yield PE. The second involves the decarboxylation of PS.
Structure
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for #<Metabolite:0x00007fecf43c4ec8>

PE(18:2(9Z,12Z)/18:2(9Z,12Z))
  Mrv1652308101903052D          

 52 51  0  0  1  0            999 V2000
   19.3839   -5.5239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7088   -5.9135    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   18.0337   -5.5239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0590   -5.9135    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.3586   -5.9135    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1819   -6.6932    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.7340   -5.5239    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   20.3443   -4.8487    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.1238   -6.1990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.4092   -5.1341    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.0843   -5.5239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7594   -5.1341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4345   -5.5239    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.2965   -6.7228    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.6440   -5.5010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6440   -4.7296    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.9299   -5.9142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2157   -5.5010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5016   -5.9142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7875   -5.5010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0734   -5.9142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3593   -5.5010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6452   -5.9142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9311   -5.5010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1061   -5.5010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3920   -5.9142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6778   -5.5010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8528   -5.5010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1387   -5.9142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4246   -5.5010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7105   -5.9142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9964   -5.5010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2823   -5.9142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4675   -7.1057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4675   -7.8771    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.7534   -6.6925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0392   -7.1057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3251   -6.6925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6110   -7.1057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8969   -6.6925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1828   -7.1057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4686   -6.6925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7545   -7.1057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9296   -7.1057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2155   -6.6925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5013   -7.1057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6763   -7.1057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9622   -6.6925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2481   -7.1057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5340   -6.6925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8198   -7.1057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1057   -6.6925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  2  6  1  0  0  0  0
  2 14  1  1  0  0  0
  3  2  1  0  0  0  0
  4  1  1  0  0  0  0
  5  3  1  0  0  0  0
  5 15  1  0  0  0  0
  7  4  1  0  0  0  0
  8  7  2  0  0  0  0
  9  7  1  0  0  0  0
 10  7  1  0  0  0  0
 11 10  1  0  0  0  0
 12 11  1  0  0  0  0
 13 12  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  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  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  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 33  1  0  0  0  0
 34  6  1  0  0  0  0
 34 35  2  0  0  0  0
 34 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  1  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 52  1  0  0  0  0
M  END
Download

3D MOL for #<Metabolite:0x00007fecf43c4ec8>

HMDB0009093
     RDKit          3D
PE(18:2(9Z,12Z)/18:2(9Z,12Z))
125124  0  0  0  0  0  0  0  0999 V2000
  -11.5313    3.8597   -1.6330 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9593    2.9527   -0.4906 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.1595    2.1431   -0.8239 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.0645    1.2401   -1.9902 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0843    0.1254   -1.9513 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6780    0.4775   -1.8026 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9128    0.0588   -0.8259 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3491   -0.8234    0.2632 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5380   -2.0661    0.2457 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8075   -2.4156    1.2707 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6835   -1.6781    2.5203 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1997   -1.2958    2.7351 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7284   -0.4553    1.5992 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2407   -0.0611    1.7475 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0594    0.7394    2.9878 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7208    1.2706    3.3092 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6668    0.2499    3.5236 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3866   -0.5229    2.2910 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2060   -1.7866    2.3691 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2999    0.0204    1.0519 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0354   -0.4791   -0.1948 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7014   -1.0038   -0.5325 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3427   -2.2611    0.1883 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8160   -2.7620   -0.4626 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3259   -4.1973    0.2622 P   0  0  0  0  0  5  0  0  0  0  0  0
    0.9207   -4.1170    1.7238 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9780   -4.4221    0.1807 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4522   -5.4558   -0.4441 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5516   -5.4331   -1.8167 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2278   -6.5532   -2.4311 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2042   -7.8584   -2.0173 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3748   -0.0972   -0.3746 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2143    0.3386   -1.3640 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0424   -0.0891   -2.5272 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2897    1.2950   -1.0211 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5230    0.5442   -0.5440 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6402    1.4836   -0.1935 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8599    0.7183    0.2995 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3886   -0.2407   -0.7236 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5815   -0.9613   -0.2133 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7632   -0.0339    0.0836 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1163    0.6041   -1.1926 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1508    1.8836   -1.4696 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8533    2.9512   -0.5639 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7827    4.0417   -0.3304 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9686    4.2439   -0.7743 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8247    3.4402   -1.6555 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2399    3.3701   -1.1533 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5393    2.8603    0.1664 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3109    1.4542    0.5423 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9339    0.9256    0.4870 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4137    3.2972   -2.5709 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5099    4.2482   -1.3565 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1651    4.7481   -1.7193 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0882    2.4090   -0.1257 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2012    3.6923    0.3530 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.3846    1.5150    0.1002 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.0805    2.7969   -0.9093 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.0888    0.8144   -2.2344 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.8535    1.9023   -2.8925 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4052   -0.5802   -1.1670 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1685   -0.4198   -2.9577 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2132    1.1536   -2.5768 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8619    0.4135   -0.8497 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3981   -1.1301    0.1792 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3051   -0.2924    1.2534 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5522   -2.6948   -0.6330 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2031   -3.3650    1.2272 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9242   -2.3590    3.3969 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2650   -0.7895    2.6876 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1983   -0.7702    3.6986 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6108   -2.2173    2.8546 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8422   -0.9844    0.6363 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3124    0.4834    1.5704 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9792    0.4972    0.8310 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6698   -1.0370    1.7796 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4832    0.1487    3.8546 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7933    1.6056    2.8993 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7690    2.0154    4.1543 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3866    1.8551    2.3822 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7185    0.6919    3.9348 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9729   -0.5111    4.3015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7521   -1.3718   -0.3433 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4344    0.2194   -1.0021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7669   -1.2866   -1.6475 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0838   -1.9627    1.1940 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1063   -3.0192    0.2763 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3372   -4.3845   -0.7382 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1225   -4.4714   -2.1795 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6010   -5.4595   -2.1900 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1259   -6.4620   -3.5479 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3070   -6.4602   -2.2079 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7230   -8.3770   -2.7664 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6369   -7.9038   -1.0864 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5868    1.7886   -1.9853 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0153    2.0257   -0.2533 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8553   -0.0392   -1.4479 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3027   -0.1849    0.2383 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9710    2.0494   -1.0852 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3518    2.2176    0.5813 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5651    0.0772    1.1839 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6321    1.3940    0.6725 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6025   -0.9727   -1.0273 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6241    0.3195   -1.6722 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9301   -1.7720   -0.8729 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3061   -1.4511    0.7566 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6160   -0.7016    0.4261 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5048    0.6378    0.9101 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3821   -0.1067   -2.0038 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4110    2.1255   -2.5262 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6138    2.5463    0.4796 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8338    3.3957   -0.8597 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3607    4.8509    0.3770 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4552    5.2044   -0.4388 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4663    2.3848   -1.6349 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7804    3.7419   -2.7144 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.6732    4.4213   -1.2220 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.8600    2.8156   -1.9644 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.6335    3.0753    0.4428 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0065    3.5191    0.9314 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.6581    1.3475    1.6238 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.0117    0.7472    0.0088 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1424    1.6636    0.6103 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7774    0.1996    1.3485 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8136    0.2600   -0.4171 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  2  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 25 27  1  0
 25 28  1  0
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 29 30  1  0
 30 31  1  0
 22 32  1  0
 32 33  1  0
 33 34  2  0
 33 35  1  0
 35 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  2  0
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 17 81  1  0
 17 82  1  0
 21 83  1  0
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 22 85  1  6
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 27 88  1  0
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 31 93  1  0
 31 94  1  0
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 37100  1  0
 38101  1  0
 38102  1  0
 39103  1  0
 39104  1  0
 40105  1  0
 40106  1  0
 41107  1  0
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 49119  1  0
 49120  1  0
 50121  1  0
 50122  1  0
 51123  1  0
 51124  1  0
 51125  1  0
M  END
Download

3D SDF for #<Metabolite:0x00007fecf43c4ec8>

PE(18:2(9Z,12Z)/18:2(9Z,12Z))
  Mrv1652308101903052D          

 52 51  0  0  1  0            999 V2000
   19.3839   -5.5239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7088   -5.9135    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   18.0337   -5.5239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0590   -5.9135    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.3586   -5.9135    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1819   -6.6932    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.7340   -5.5239    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   20.3443   -4.8487    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.1238   -6.1990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.4092   -5.1341    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.0843   -5.5239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7594   -5.1341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4345   -5.5239    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.2965   -6.7228    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.6440   -5.5010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6440   -4.7296    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.9299   -5.9142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2157   -5.5010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5016   -5.9142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7875   -5.5010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0734   -5.9142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3593   -5.5010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6452   -5.9142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9311   -5.5010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1061   -5.5010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3920   -5.9142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6778   -5.5010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8528   -5.5010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1387   -5.9142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4246   -5.5010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7105   -5.9142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9964   -5.5010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2823   -5.9142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4675   -7.1057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4675   -7.8771    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.7534   -6.6925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0392   -7.1057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3251   -6.6925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6110   -7.1057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8969   -6.6925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1828   -7.1057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4686   -6.6925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7545   -7.1057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9296   -7.1057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2155   -6.6925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5013   -7.1057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6763   -7.1057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9622   -6.6925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2481   -7.1057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5340   -6.6925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8198   -7.1057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1057   -6.6925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  2  6  1  0  0  0  0
  2 14  1  1  0  0  0
  3  2  1  0  0  0  0
  4  1  1  0  0  0  0
  5  3  1  0  0  0  0
  5 15  1  0  0  0  0
  7  4  1  0  0  0  0
  8  7  2  0  0  0  0
  9  7  1  0  0  0  0
 10  7  1  0  0  0  0
 11 10  1  0  0  0  0
 12 11  1  0  0  0  0
 13 12  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  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  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  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 33  1  0  0  0  0
 34  6  1  0  0  0  0
 34 35  2  0  0  0  0
 34 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  1  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 52  1  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0056402

> <DATABASE_NAME>
MIME

> <SMILES>
[H][C@@](COC(=O)CCCCCCC\C=C/C\C=C/CCCCC)(COP(O)(=O)OCCN)OC(=O)CCCCCCC\C=C/C\C=C/CCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C41H74NO8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-40(43)47-37-39(38-49-51(45,46)48-36-35-42)50-41(44)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h11-14,17-20,39H,3-10,15-16,21-38,42H2,1-2H3,(H,45,46)/b13-11-,14-12-,19-17-,20-18-/t39-/m1/s1

> <INCHI_KEY>
SSCDRSKJTAQNNB-DWEQTYCFSA-N

> <FORMULA>
C41H74NO8P

> <MOLECULAR_WEIGHT>
740.0019

> <EXACT_MASS>
739.515204861

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
125

> <JCHEM_AVERAGE_POLARIZABILITY>
87.82160054882058

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2-aminoethoxy)[(2R)-2,3-bis[(9Z,12Z)-octadeca-9,12-dienoyloxy]propoxy]phosphinic acid

> <ALOGPS_LOGP>
8.52

> <JCHEM_LOGP>
10.781503392470091

> <ALOGPS_LOGS>
-6.99

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8688003136581992

> <JCHEM_PKA_STRONGEST_BASIC>
9.999929336362278

> <JCHEM_POLAR_SURFACE_AREA>
134.38

> <JCHEM_REFRACTIVITY>
213.87430000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
39

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.60e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-aminoethoxy((2R)-2,3-bis[(9Z,12Z)-octadeca-9,12-dienoyloxy]propoxy)phosphinic acid

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for #<Metabolite:0x00007fecf43c4ec8>

HMDB0009093
     RDKit          3D
PE(18:2(9Z,12Z)/18:2(9Z,12Z))
125124  0  0  0  0  0  0  0  0999 V2000
  -11.5313    3.8597   -1.6330 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9593    2.9527   -0.4906 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.1595    2.1431   -0.8239 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.0645    1.2401   -1.9902 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0843    0.1254   -1.9513 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6780    0.4775   -1.8026 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9128    0.0588   -0.8259 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3491   -0.8234    0.2632 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5380   -2.0661    0.2457 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8075   -2.4156    1.2707 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6835   -1.6781    2.5203 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1997   -1.2958    2.7351 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7284   -0.4553    1.5992 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2407   -0.0611    1.7475 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0594    0.7394    2.9878 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7208    1.2706    3.3092 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6668    0.2499    3.5236 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3866   -0.5229    2.2910 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2060   -1.7866    2.3691 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2999    0.0204    1.0519 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0354   -0.4791   -0.1948 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7014   -1.0038   -0.5325 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3427   -2.2611    0.1883 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8160   -2.7620   -0.4626 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3259   -4.1973    0.2622 P   0  0  0  0  0  5  0  0  0  0  0  0
    0.9207   -4.1170    1.7238 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9780   -4.4221    0.1807 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4522   -5.4558   -0.4441 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5516   -5.4331   -1.8167 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2278   -6.5532   -2.4311 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2042   -7.8584   -2.0173 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3748   -0.0972   -0.3746 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2143    0.3386   -1.3640 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0424   -0.0891   -2.5272 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2897    1.2950   -1.0211 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5230    0.5442   -0.5440 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6402    1.4836   -0.1935 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8599    0.7183    0.2995 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3886   -0.2407   -0.7236 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5815   -0.9613   -0.2133 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7632   -0.0339    0.0836 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1163    0.6041   -1.1926 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1508    1.8836   -1.4696 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8533    2.9512   -0.5639 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7827    4.0417   -0.3304 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9686    4.2439   -0.7743 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8247    3.4402   -1.6555 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2399    3.3701   -1.1533 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5393    2.8603    0.1664 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3109    1.4542    0.5423 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9339    0.9256    0.4870 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4137    3.2972   -2.5709 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5099    4.2482   -1.3565 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1651    4.7481   -1.7193 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0882    2.4090   -0.1257 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2012    3.6923    0.3530 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.3846    1.5150    0.1002 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.0805    2.7969   -0.9093 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.0888    0.8144   -2.2344 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.8535    1.9023   -2.8925 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4052   -0.5802   -1.1670 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1685   -0.4198   -2.9577 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2132    1.1536   -2.5768 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8619    0.4135   -0.8497 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3981   -1.1301    0.1792 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3051   -0.2924    1.2534 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5522   -2.6948   -0.6330 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2031   -3.3650    1.2272 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9242   -2.3590    3.3969 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2650   -0.7895    2.6876 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1983   -0.7702    3.6986 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6108   -2.2173    2.8546 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8422   -0.9844    0.6363 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3124    0.4834    1.5704 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9792    0.4972    0.8310 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6698   -1.0370    1.7796 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4832    0.1487    3.8546 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7933    1.6056    2.8993 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7690    2.0154    4.1543 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3866    1.8551    2.3822 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7185    0.6919    3.9348 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9729   -0.5111    4.3015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7521   -1.3718   -0.3433 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4344    0.2194   -1.0021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7669   -1.2866   -1.6475 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0838   -1.9627    1.1940 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1063   -3.0192    0.2763 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3372   -4.3845   -0.7382 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1225   -4.4714   -2.1795 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6010   -5.4595   -2.1900 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1259   -6.4620   -3.5479 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3070   -6.4602   -2.2079 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7230   -8.3770   -2.7664 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6369   -7.9038   -1.0864 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5868    1.7886   -1.9853 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0153    2.0257   -0.2533 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8553   -0.0392   -1.4479 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3027   -0.1849    0.2383 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9710    2.0494   -1.0852 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3518    2.2176    0.5813 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5651    0.0772    1.1839 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6321    1.3940    0.6725 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6025   -0.9727   -1.0273 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6241    0.3195   -1.6722 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9301   -1.7720   -0.8729 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3061   -1.4511    0.7566 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6160   -0.7016    0.4261 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5048    0.6378    0.9101 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3821   -0.1067   -2.0038 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4110    2.1255   -2.5262 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6138    2.5463    0.4796 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8338    3.3957   -0.8597 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3607    4.8509    0.3770 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4552    5.2044   -0.4388 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4663    2.3848   -1.6349 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7804    3.7419   -2.7144 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.6732    4.4213   -1.2220 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.8600    2.8156   -1.9644 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.6335    3.0753    0.4428 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0065    3.5191    0.9314 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.6581    1.3475    1.6238 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.0117    0.7472    0.0088 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1424    1.6636    0.6103 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7774    0.1996    1.3485 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8136    0.2600   -0.4171 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  2  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
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 25 27  1  0
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 28 29  1  0
 29 30  1  0
 30 31  1  0
 22 32  1  0
 32 33  1  0
 33 34  2  0
 33 35  1  0
 35 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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 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
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  1 52  1  0
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  1 54  1  0
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 49119  1  0
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 50121  1  0
 50122  1  0
 51123  1  0
 51124  1  0
 51125  1  0
M  END
Download

PDB for #<Metabolite:0x00007fecf43c4ec8>

HEADER    PROTEIN                                 10-AUG-19   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: PE(18:2(9Z,12Z)/18:2(9Z,12Z))                     
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   10-AUG-19         0                                  
HETATM    1  C   UNK     0      36.183 -10.311   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      34.923 -11.039   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      33.663 -10.311   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0      37.443 -11.039   0.000  0.00  0.00           O+0
HETATM    5  O   UNK     0      32.403 -11.039   0.000  0.00  0.00           O+0
HETATM    6  O   UNK     0      33.940 -12.494   0.000  0.00  0.00           O+0
HETATM    7  P   UNK     0      38.703 -10.311   0.000  0.00  0.00           P+0
HETATM    8  O   UNK     0      37.976  -9.051   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0      39.431 -11.571   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0      39.964  -9.584   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0      41.224 -10.311   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      42.484  -9.584   0.000  0.00  0.00           C+0
HETATM   13  N   UNK     0      43.744 -10.311   0.000  0.00  0.00           N+0
HETATM   14  H   UNK     0      36.020 -12.549   0.000  0.00  0.00           H+0
HETATM   15  C   UNK     0      31.069 -10.269   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      31.069  -8.829   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0      29.736 -11.040   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      28.403 -10.269   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      27.070 -11.040   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      25.737 -10.269   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      24.404 -11.040   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      23.071 -10.269   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      21.738 -11.040   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      20.405 -10.269   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      18.865 -10.269   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      17.532 -11.040   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      16.199 -10.269   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      14.659 -10.269   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      13.326 -11.040   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      11.993 -10.269   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      10.660 -11.040   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       9.327 -10.269   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       7.994 -11.040   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      32.606 -13.264   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0      32.606 -14.704   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0      31.273 -12.493   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      29.940 -13.264   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      28.607 -12.493   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      27.274 -13.264   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      25.941 -12.493   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      24.608 -13.264   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      23.275 -12.493   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      21.942 -13.264   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      20.402 -13.264   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      19.069 -12.493   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      17.736 -13.264   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      16.196 -13.264   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      14.863 -12.493   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      13.530 -13.264   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      12.197 -12.493   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      10.864 -13.264   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0       9.531 -12.493   0.000  0.00  0.00           C+0
CONECT    1    2    4                                                       
CONECT    2    1    6   14    3                                             
CONECT    3    2    5                                                       
CONECT    4    1    7                                                       
CONECT    5    3   15                                                       
CONECT    6    2   34                                                       
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                                                            
CONECT   14    2                                                            
CONECT   15    5   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   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   33                                                       
CONECT   33   32                                                            
CONECT   34    6   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34   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                                                       
CONECT   52   51                                                            
MASTER        0    0    0    0    0    0    0    0   52    0  102    0
END
Download

3D PDB for #<Metabolite:0x00007fecf43c4ec8>

COMPND    HMDB0009093
HETATM    1  C1  UNL     1     -11.531   3.860  -1.633  1.00  0.00           C  
HETATM    2  C2  UNL     1     -11.959   2.953  -0.491  1.00  0.00           C  
HETATM    3  C3  UNL     1     -13.160   2.143  -0.824  1.00  0.00           C  
HETATM    4  C4  UNL     1     -13.065   1.240  -1.990  1.00  0.00           C  
HETATM    5  C5  UNL     1     -12.084   0.125  -1.951  1.00  0.00           C  
HETATM    6  C6  UNL     1     -10.678   0.478  -1.803  1.00  0.00           C  
HETATM    7  C7  UNL     1      -9.913   0.059  -0.826  1.00  0.00           C  
HETATM    8  C8  UNL     1     -10.349  -0.823   0.263  1.00  0.00           C  
HETATM    9  C9  UNL     1      -9.538  -2.066   0.246  1.00  0.00           C  
HETATM   10  C10 UNL     1      -8.807  -2.416   1.271  1.00  0.00           C  
HETATM   11  C11 UNL     1      -8.683  -1.678   2.520  1.00  0.00           C  
HETATM   12  C12 UNL     1      -7.200  -1.296   2.735  1.00  0.00           C  
HETATM   13  C13 UNL     1      -6.728  -0.455   1.599  1.00  0.00           C  
HETATM   14  C14 UNL     1      -5.241  -0.061   1.748  1.00  0.00           C  
HETATM   15  C15 UNL     1      -5.059   0.739   2.988  1.00  0.00           C  
HETATM   16  C16 UNL     1      -3.721   1.271   3.309  1.00  0.00           C  
HETATM   17  C17 UNL     1      -2.667   0.250   3.524  1.00  0.00           C  
HETATM   18  C18 UNL     1      -2.387  -0.523   2.291  1.00  0.00           C  
HETATM   19  O1  UNL     1      -2.206  -1.787   2.369  1.00  0.00           O  
HETATM   20  O2  UNL     1      -2.300   0.020   1.052  1.00  0.00           O  
HETATM   21  C19 UNL     1      -2.035  -0.479  -0.195  1.00  0.00           C  
HETATM   22  C20 UNL     1      -0.701  -1.004  -0.532  1.00  0.00           C  
HETATM   23  C21 UNL     1      -0.343  -2.261   0.188  1.00  0.00           C  
HETATM   24  O3  UNL     1       0.816  -2.762  -0.463  1.00  0.00           O  
HETATM   25  P1  UNL     1       1.326  -4.197   0.262  1.00  0.00           P  
HETATM   26  O4  UNL     1       0.921  -4.117   1.724  1.00  0.00           O  
HETATM   27  O5  UNL     1       2.978  -4.422   0.181  1.00  0.00           O  
HETATM   28  O6  UNL     1       0.452  -5.456  -0.444  1.00  0.00           O  
HETATM   29  C22 UNL     1       0.552  -5.433  -1.817  1.00  0.00           C  
HETATM   30  C23 UNL     1      -0.228  -6.553  -2.431  1.00  0.00           C  
HETATM   31  N1  UNL     1       0.204  -7.858  -2.017  1.00  0.00           N  
HETATM   32  O7  UNL     1       0.375  -0.097  -0.375  1.00  0.00           O  
HETATM   33  C24 UNL     1       1.214   0.339  -1.364  1.00  0.00           C  
HETATM   34  O8  UNL     1       1.042  -0.089  -2.527  1.00  0.00           O  
HETATM   35  C25 UNL     1       2.290   1.295  -1.021  1.00  0.00           C  
HETATM   36  C26 UNL     1       3.523   0.544  -0.544  1.00  0.00           C  
HETATM   37  C27 UNL     1       4.640   1.484  -0.194  1.00  0.00           C  
HETATM   38  C28 UNL     1       5.860   0.718   0.300  1.00  0.00           C  
HETATM   39  C29 UNL     1       6.389  -0.241  -0.724  1.00  0.00           C  
HETATM   40  C30 UNL     1       7.581  -0.961  -0.213  1.00  0.00           C  
HETATM   41  C31 UNL     1       8.763  -0.034   0.084  1.00  0.00           C  
HETATM   42  C32 UNL     1       9.116   0.604  -1.193  1.00  0.00           C  
HETATM   43  C33 UNL     1       9.151   1.884  -1.470  1.00  0.00           C  
HETATM   44  C34 UNL     1       8.853   2.951  -0.564  1.00  0.00           C  
HETATM   45  C35 UNL     1       9.783   4.042  -0.330  1.00  0.00           C  
HETATM   46  C36 UNL     1      10.969   4.244  -0.774  1.00  0.00           C  
HETATM   47  C37 UNL     1      11.825   3.440  -1.655  1.00  0.00           C  
HETATM   48  C38 UNL     1      13.240   3.370  -1.153  1.00  0.00           C  
HETATM   49  C39 UNL     1      13.539   2.860   0.166  1.00  0.00           C  
HETATM   50  C40 UNL     1      13.311   1.454   0.542  1.00  0.00           C  
HETATM   51  C41 UNL     1      11.934   0.926   0.487  1.00  0.00           C  
HETATM   52  H1  UNL     1     -11.414   3.297  -2.571  1.00  0.00           H  
HETATM   53  H2  UNL     1     -10.510   4.248  -1.357  1.00  0.00           H  
HETATM   54  H3  UNL     1     -12.165   4.748  -1.719  1.00  0.00           H  
HETATM   55  H4  UNL     1     -11.088   2.409  -0.126  1.00  0.00           H  
HETATM   56  H5  UNL     1     -12.201   3.692   0.353  1.00  0.00           H  
HETATM   57  H6  UNL     1     -13.385   1.515   0.100  1.00  0.00           H  
HETATM   58  H7  UNL     1     -14.081   2.797  -0.909  1.00  0.00           H  
HETATM   59  H8  UNL     1     -14.089   0.814  -2.234  1.00  0.00           H  
HETATM   60  H9  UNL     1     -12.853   1.902  -2.893  1.00  0.00           H  
HETATM   61  H10 UNL     1     -12.405  -0.580  -1.167  1.00  0.00           H  
HETATM   62  H11 UNL     1     -12.168  -0.420  -2.958  1.00  0.00           H  
HETATM   63  H12 UNL     1     -10.213   1.154  -2.577  1.00  0.00           H  
HETATM   64  H13 UNL     1      -8.862   0.413  -0.850  1.00  0.00           H  
HETATM   65  H14 UNL     1     -11.398  -1.130   0.179  1.00  0.00           H  
HETATM   66  H15 UNL     1     -10.305  -0.292   1.253  1.00  0.00           H  
HETATM   67  H16 UNL     1      -9.552  -2.695  -0.633  1.00  0.00           H  
HETATM   68  H17 UNL     1      -8.203  -3.365   1.227  1.00  0.00           H  
HETATM   69  H18 UNL     1      -8.924  -2.359   3.397  1.00  0.00           H  
HETATM   70  H19 UNL     1      -9.265  -0.790   2.688  1.00  0.00           H  
HETATM   71  H20 UNL     1      -7.198  -0.770   3.699  1.00  0.00           H  
HETATM   72  H21 UNL     1      -6.611  -2.217   2.855  1.00  0.00           H  
HETATM   73  H22 UNL     1      -6.842  -0.984   0.636  1.00  0.00           H  
HETATM   74  H23 UNL     1      -7.312   0.483   1.570  1.00  0.00           H  
HETATM   75  H24 UNL     1      -4.979   0.497   0.831  1.00  0.00           H  
HETATM   76  H25 UNL     1      -4.670  -1.037   1.780  1.00  0.00           H  
HETATM   77  H26 UNL     1      -5.483   0.149   3.855  1.00  0.00           H  
HETATM   78  H27 UNL     1      -5.793   1.606   2.899  1.00  0.00           H  
HETATM   79  H28 UNL     1      -3.769   2.015   4.154  1.00  0.00           H  
HETATM   80  H29 UNL     1      -3.387   1.855   2.382  1.00  0.00           H  
HETATM   81  H30 UNL     1      -1.718   0.692   3.935  1.00  0.00           H  
HETATM   82  H31 UNL     1      -2.973  -0.511   4.301  1.00  0.00           H  
HETATM   83  H32 UNL     1      -2.752  -1.372  -0.343  1.00  0.00           H  
HETATM   84  H33 UNL     1      -2.434   0.219  -1.002  1.00  0.00           H  
HETATM   85  H34 UNL     1      -0.767  -1.287  -1.648  1.00  0.00           H  
HETATM   86  H35 UNL     1       0.084  -1.963   1.194  1.00  0.00           H  
HETATM   87  H36 UNL     1      -1.106  -3.019   0.276  1.00  0.00           H  
HETATM   88  H37 UNL     1       3.337  -4.385  -0.738  1.00  0.00           H  
HETATM   89  H38 UNL     1       0.122  -4.471  -2.180  1.00  0.00           H  
HETATM   90  H39 UNL     1       1.601  -5.460  -2.190  1.00  0.00           H  
HETATM   91  H40 UNL     1      -0.126  -6.462  -3.548  1.00  0.00           H  
HETATM   92  H41 UNL     1      -1.307  -6.460  -2.208  1.00  0.00           H  
HETATM   93  H42 UNL     1       0.723  -8.377  -2.766  1.00  0.00           H  
HETATM   94  H43 UNL     1       0.637  -7.904  -1.086  1.00  0.00           H  
HETATM   95  H44 UNL     1       2.587   1.789  -1.985  1.00  0.00           H  
HETATM   96  H45 UNL     1       2.015   2.026  -0.253  1.00  0.00           H  
HETATM   97  H46 UNL     1       3.855  -0.039  -1.448  1.00  0.00           H  
HETATM   98  H47 UNL     1       3.303  -0.185   0.238  1.00  0.00           H  
HETATM   99  H48 UNL     1       4.971   2.049  -1.085  1.00  0.00           H  
HETATM  100  H49 UNL     1       4.352   2.218   0.581  1.00  0.00           H  
HETATM  101  H50 UNL     1       5.565   0.077   1.184  1.00  0.00           H  
HETATM  102  H51 UNL     1       6.632   1.394   0.673  1.00  0.00           H  
HETATM  103  H52 UNL     1       5.603  -0.973  -1.027  1.00  0.00           H  
HETATM  104  H53 UNL     1       6.624   0.319  -1.672  1.00  0.00           H  
HETATM  105  H54 UNL     1       7.930  -1.772  -0.873  1.00  0.00           H  
HETATM  106  H55 UNL     1       7.306  -1.451   0.757  1.00  0.00           H  
HETATM  107  H56 UNL     1       9.616  -0.702   0.426  1.00  0.00           H  
HETATM  108  H57 UNL     1       8.505   0.638   0.910  1.00  0.00           H  
HETATM  109  H58 UNL     1       9.382  -0.107  -2.004  1.00  0.00           H  
HETATM  110  H59 UNL     1       9.411   2.125  -2.526  1.00  0.00           H  
HETATM  111  H60 UNL     1       8.614   2.546   0.480  1.00  0.00           H  
HETATM  112  H61 UNL     1       7.834   3.396  -0.860  1.00  0.00           H  
HETATM  113  H62 UNL     1       9.361   4.851   0.377  1.00  0.00           H  
HETATM  114  H63 UNL     1      11.455   5.204  -0.439  1.00  0.00           H  
HETATM  115  H64 UNL     1      11.466   2.385  -1.635  1.00  0.00           H  
HETATM  116  H65 UNL     1      11.780   3.742  -2.714  1.00  0.00           H  
HETATM  117  H66 UNL     1      13.673   4.421  -1.222  1.00  0.00           H  
HETATM  118  H67 UNL     1      13.860   2.816  -1.964  1.00  0.00           H  
HETATM  119  H68 UNL     1      14.633   3.075   0.443  1.00  0.00           H  
HETATM  120  H69 UNL     1      13.007   3.519   0.931  1.00  0.00           H  
HETATM  121  H70 UNL     1      13.658   1.348   1.624  1.00  0.00           H  
HETATM  122  H71 UNL     1      14.012   0.747   0.009  1.00  0.00           H  
HETATM  123  H72 UNL     1      11.142   1.664   0.610  1.00  0.00           H  
HETATM  124  H73 UNL     1      11.777   0.200   1.349  1.00  0.00           H  
HETATM  125  H74 UNL     1      11.814   0.260  -0.417  1.00  0.00           H  
CONECT    1    2   52   53   54
CONECT    2    3   55   56
CONECT    3    4   57   58
CONECT    4    5   59   60
CONECT    5    6   61   62
CONECT    6    7    7   63
CONECT    7    8   64
CONECT    8    9   65   66
CONECT    9   10   10   67
CONECT   10   11   68
CONECT   11   12   69   70
CONECT   12   13   71   72
CONECT   13   14   73   74
CONECT   14   15   75   76
CONECT   15   16   77   78
CONECT   16   17   79   80
CONECT   17   18   81   82
CONECT   18   19   19   20
CONECT   20   21
CONECT   21   22   83   84
CONECT   22   23   32   85
CONECT   23   24   86   87
CONECT   24   25
CONECT   25   26   26   27   28
CONECT   27   88
CONECT   28   29
CONECT   29   30   89   90
CONECT   30   31   91   92
CONECT   31   93   94
CONECT   32   33
CONECT   33   34   34   35
CONECT   35   36   95   96
CONECT   36   37   97   98
CONECT   37   38   99  100
CONECT   38   39  101  102
CONECT   39   40  103  104
CONECT   40   41  105  106
CONECT   41   42  107  108
CONECT   42   43   43  109
CONECT   43   44  110
CONECT   44   45  111  112
CONECT   45   46   46  113
CONECT   46   47  114
CONECT   47   48  115  116
CONECT   48   49  117  118
CONECT   49   50  119  120
CONECT   50   51  121  122
CONECT   51  123  124  125
END
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SMILES for #<Metabolite:0x00007fecf43c4ec8>

[H][C@@](COC(=O)CCCCCCC\C=C/C\C=C/CCCCC)(COP(O)(=O)OCCN)OC(=O)CCCCCCC\C=C/C\C=C/CCCCC
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INCHI for #<Metabolite:0x00007fecf43c4ec8>

InChI=1S/C41H74NO8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-40(43)47-37-39(38-49-51(45,46)48-36-35-42)50-41(44)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h11-14,17-20,39H,3-10,15-16,21-38,42H2,1-2H3,(H,45,46)/b13-11-,14-12-,19-17-,20-18-/t39-/m1/s1
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Synonyms
ValueSource
1,2-Di-linoleoyl-sn-glycero-3-phosphoethanolamineChEBI
GPEtn(18:2/18:2)ChEBI
GPEtn(18:2n6/18:2n6)ChEBI
GPEtn(18:2W6/18:2W6)ChEBI
PE(18:2/18:2)ChEBI
Phophatidylethanolamine(18:2/18:2)ChEBI
Phophatidylethanolamine(18:2n6/18:2n6)ChEBI
Phophatidylethanolamine(18:2W6/18:2W6)ChEBI
Phophatidylethanolamine(36:4)HMDB
GPEtn(36:4)HMDB
PE(36:4)HMDB
1,2-Dilinoleoyl-rac-glycero-3-phosphoethanolamineHMDB
1,2-Di(9Z,12Z-octadecadienoyl)-rac-glycero-3-phosphoethanolamineHMDB
1,2-Dilinoleoyl-gpeHMDB
PE(18:2(9Z,12Z)/18:2(9Z,12Z))Lipid Annotator
Molecular FormulaC41H74NO8P
Average Mass740.0019
Monoisotopic Mass739.515204861
IUPAC Name(2-aminoethoxy)[(2R)-2,3-bis[(9Z,12Z)-octadeca-9,12-dienoyloxy]propoxy]phosphinic acid
Traditional Name2-aminoethoxy((2R)-2,3-bis[(9Z,12Z)-octadeca-9,12-dienoyloxy]propoxy)phosphinic acid
CAS Registry NumberNot Available
SMILES
[H][C@@](COC(=O)CCCCCCC\C=C/C\C=C/CCCCC)(COP(O)(=O)OCCN)OC(=O)CCCCCCC\C=C/C\C=C/CCCCC
InChI Identifier
InChI=1S/C41H74NO8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-40(43)47-37-39(38-49-51(45,46)48-36-35-42)50-41(44)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h11-14,17-20,39H,3-10,15-16,21-38,42H2,1-2H3,(H,45,46)/b13-11-,14-12-,19-17-,20-18-/t39-/m1/s1
InChI KeySSCDRSKJTAQNNB-DWEQTYCFSA-N