Hmdb loader

Showing metabocard for PE(18:1(9Z)/22:0) (HMDB0009072)

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enzymes (43) Show 43 proteins
Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2008-09-12 01:47:43 UTC
Update Date2022-11-30 19:03:26 UTC
HMDB IDHMDB0009072
Secondary Accession Numbers
  • HMDB09072
Metabolite Identification
Common NamePE(18:1(9Z)/22:0)
DescriptionPE(18:1(9Z)/22:0) 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(18:1(9Z)/22:0), in particular, consists of one chain of oleic acid at the C-1 position and one chain of behenic acid at the C-2 position. The oleic acid moiety is derived from vegetable oils, especially olive and canola oil, while the behenic acid moiety is derived from groundnut oil. 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
Data?1582752660
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0009072 (PE(18:1(9Z)/22:0))


  Mrv0541 02231223102D          

 56 55  0  0  1  0            999 V2000
   24.4617   -3.8837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.7866   -4.2734    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   23.1115   -3.8837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.1369   -4.2734    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.4364   -4.2734    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.2598   -5.0530    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.8119   -3.8837    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   25.4222   -3.2085    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.2017   -4.5588    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.4871   -3.4939    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.1622   -3.8837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.8373   -3.4939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.5124   -3.8837    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.3744   -5.0827    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5758   -3.8609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2903   -4.2735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0047   -3.8609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7192   -4.2734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4337   -3.8609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1482   -4.2734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8627   -3.8609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5771   -4.2734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2916   -3.8609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0061   -3.8610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7205   -4.2735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4350   -3.8610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1495   -4.2735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8640   -3.8610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5785   -4.2735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2929   -3.8610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.0074   -4.2735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7219   -3.8610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7219   -3.0359    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5413   -5.0530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2558   -5.4655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9702   -5.0530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6848   -5.4655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3992   -5.0530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1137   -5.4655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8282   -5.0530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5427   -5.4655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2571   -5.0530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9716   -5.4655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6861   -5.0530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4006   -5.4655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1151   -5.0530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8295   -5.4655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5440   -5.0530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2585   -5.4655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9729   -5.0530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6874   -5.4655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4019   -5.0530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.1164   -5.4655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8309   -5.0530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.5453   -5.4655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.5453   -6.2905    0.0000 O   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
  4  1  1  0  0  0  0
  5  3  1  0  0  0  0
  2  6  1  6  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
  2 14  1  1  0  0  0
 16 15  1  0  0  0  0
 17 16  1  0  0  0  0
 18 17  1  0  0  0  0
 19 18  1  0  0  0  0
 20 19  1  0  0  0  0
 21 20  1  0  0  0  0
 22 21  1  0  0  0  0
 23 22  1  0  0  0  0
 24 23  2  0  0  0  0
 25 24  1  0  0  0  0
 26 25  1  0  0  0  0
 27 26  1  0  0  0  0
 28 27  1  0  0  0  0
 29 28  1  0  0  0  0
 30 29  1  0  0  0  0
 31 30  1  0  0  0  0
 32 31  1  0  0  0  0
 33 32  2  0  0  0  0
  5 32  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
 51 52  1  0  0  0  0
 52 53  1  0  0  0  0
 53 54  1  0  0  0  0
 54 55  1  0  0  0  0
 55  6  1  0  0  0  0
 55 56  2  0  0  0  0
M  END
Download

3D MOL for HMDB0009072 (PE(18:1(9Z)/22:0))

HMDB0009072
     RDKit          3D
PE(18:1(9Z)/22:0)
143142  0  0  0  0  0  0  0  0999 V2000
    0.3725   -6.9689   -2.7404 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7616   -6.2558   -3.4098 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6529   -4.7962   -3.2984 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4328   -4.0108   -3.8447 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8509   -4.1395   -3.5349 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2927   -4.0950   -2.1024 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8317   -3.9319   -2.0437 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2353   -3.9163   -0.5472 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5999   -3.4132   -0.3919 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7789   -2.3141    0.3938 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6332   -1.7743    1.0101 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7720   -1.4021    2.5503 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3914   -1.3578    3.0718 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9239   -0.7061    4.2768 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7584    0.8105    4.0664 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1819    1.5200    5.2660 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7719    2.9662    4.8150 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7785    2.6892    3.6760 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0799    2.8901    2.4837 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4551    2.1773    3.9822 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4639    1.7586    3.2229 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2591    2.3878    2.1998 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.0816    3.6729    2.6623 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7362    3.9842    1.4585 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5852    5.6112    0.9855 P   0  0  0  0  0  5  0  0  0  0  0  0
   -4.8567    6.2488    0.7108 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6202    6.4984    2.0398 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6004    5.4123   -0.4768 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4399    5.4271   -1.5613 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6607    4.8445   -2.7468 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3713    4.8418   -3.9581 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0402    1.5143    1.5477 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6168    1.3381    0.3332 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5316    2.2122   -0.5087 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2967    0.0398    0.0918 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4768   -0.1722   -0.7292 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6963   -1.7356   -0.6942 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0629   -2.0926    0.6965 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0175   -3.5531    1.0630 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6418   -4.1592    1.0079 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6861   -3.5478    2.0463 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3431   -4.2221    1.8732 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2589   -3.8081    2.7507 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6809   -2.4853    2.8518 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0223   -1.7651    1.7835 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7372   -1.3788    0.5845 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1029   -0.6047   -0.4490 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7428    0.5636    0.2163 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5452    1.5221   -0.5995 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5474    0.8566   -1.5132 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5403    1.9421   -1.9942 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4725    2.2304   -0.8003 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3898    3.3685   -1.1237 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4050    3.6024   -0.0190 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8130    3.8222    1.3374 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3550   -6.7767   -3.1577 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2498   -8.0857   -2.7238 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4174   -6.7170   -1.6365 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9343   -6.6260   -4.4510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7044   -6.6175   -2.8699 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6161   -4.3954   -3.8538 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9183   -4.4187   -2.2500 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1651   -2.9024   -3.6394 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3667   -3.9741   -5.0104 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4258   -4.9426   -4.0635 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3527   -3.1978   -4.0043 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0561   -4.9717   -1.4955 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8960   -3.1916   -1.5970 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2545   -4.8238   -2.5303 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1961   -3.0528   -2.5586 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4065   -3.4739   -0.0491 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2910   -5.0205   -0.2855 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4229   -3.8920   -0.8771 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7702   -1.9328    0.4988 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6801   -2.3249    1.0363 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4471   -0.7145    0.6012 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3471   -2.2070    2.9888 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3698   -0.4706    2.6341 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8020   -0.8791    2.2007 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9495   -2.4350    2.9690 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5357   -0.8799    5.1976 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8942   -1.0955    4.5621 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7532    1.2100    3.8097 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0595    0.9132    3.2308 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9771    1.6448    5.9969 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3178    1.0040    5.6589 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5957    3.4768    4.3352 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2769    3.4244    5.6494 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2547    0.6908    2.8053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2911    1.3819    4.0034 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6074    2.9681    1.4099 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8056    3.2718    3.3695 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4745    4.4479    3.0677 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1149    7.1869    1.5186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7221    6.4819   -1.8459 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3310    4.8455   -1.3961 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6087    5.1466   -2.7936 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

3D SDF for HMDB0009072 (PE(18:1(9Z)/22:0))


  Mrv0541 02231223102D          

 56 55  0  0  1  0            999 V2000
   24.4617   -3.8837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.7866   -4.2734    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   23.1115   -3.8837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.1369   -4.2734    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.4364   -4.2734    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.2598   -5.0530    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.8119   -3.8837    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   25.4222   -3.2085    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.2017   -4.5588    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.4871   -3.4939    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.1622   -3.8837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.8373   -3.4939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.5124   -3.8837    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.3744   -5.0827    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   10.2903   -4.2735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   18.8640   -3.8610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5785   -4.2735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2929   -3.8610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   21.7219   -3.8610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7219   -3.0359    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  2 14  1  1  0  0  0
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 32 31  1  0  0  0  0
 33 32  2  0  0  0  0
  5 32  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
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 40 41  1  0  0  0  0
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 44 45  1  0  0  0  0
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 47 48  1  0  0  0  0
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 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
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 53 54  1  0  0  0  0
 54 55  1  0  0  0  0
 55  6  1  0  0  0  0
 55 56  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0009072

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C45H88NO8P/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-36-38-45(48)54-43(42-53-55(49,50)52-40-39-46)41-51-44(47)37-35-33-31-29-27-25-23-18-16-14-12-10-8-6-4-2/h18,23,43H,3-17,19-22,24-42,46H2,1-2H3,(H,49,50)/b23-18-/t43-/m1/s1

> <INCHI_KEY>
JEOYLNIOWTUTAE-UPLWMSSDSA-N

> <FORMULA>
C45H88NO8P

> <MOLECULAR_WEIGHT>
802.1559

> <EXACT_MASS>
801.624755309

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
100.14719303694562

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2-aminoethoxy)[(2R)-2-(docosanoyloxy)-3-[(9Z)-octadec-9-enoyloxy]propoxy]phosphinic acid

> <ALOGPS_LOGP>
9.43

> <JCHEM_LOGP>
13.645543022470086

> <ALOGPS_LOGS>
-7.27

> <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>
228.9285

> <JCHEM_ROTATABLE_BOND_COUNT>
46

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.30e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-aminoethoxy(2R)-2-(docosanoyloxy)-3-[(9Z)-octadec-9-enoyloxy]propoxyphosphinic acid

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0009072 (PE(18:1(9Z)/22:0))

HMDB0009072
     RDKit          3D
PE(18:1(9Z)/22:0)
143142  0  0  0  0  0  0  0  0999 V2000
    0.3725   -6.9689   -2.7404 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7616   -6.2558   -3.4098 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6529   -4.7962   -3.2984 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4328   -4.0108   -3.8447 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8509   -4.1395   -3.5349 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2927   -4.0950   -2.1024 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8317   -3.9319   -2.0437 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2353   -3.9163   -0.5472 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5999   -3.4132   -0.3919 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7789   -2.3141    0.3938 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6332   -1.7743    1.0101 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7720   -1.4021    2.5503 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3914   -1.3578    3.0718 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9239   -0.7061    4.2768 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7584    0.8105    4.0664 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1819    1.5200    5.2660 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7719    2.9662    4.8150 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

PDB for HMDB0009072 (PE(18:1(9Z)/22:0))

HEADER    PROTEIN                                 23-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-FEB-12         0                                  
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HETATM   34  C   UNK     0      14.077  -9.432   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      15.411 -10.202   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      16.744  -9.432   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      18.078 -10.202   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      19.412  -9.432   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      20.746 -10.202   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      22.079  -9.432   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      23.413 -10.202   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      24.747  -9.432   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      26.080 -10.202   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      27.414  -9.432   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      28.748 -10.202   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      30.082  -9.432   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      31.415 -10.202   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      32.749  -9.432   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      34.083 -10.202   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      35.416  -9.432   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      36.750 -10.202   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      38.084  -9.432   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      39.417 -10.202   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      40.751  -9.432   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      42.085 -10.202   0.000  0.00  0.00           C+0
HETATM   56  O   UNK     0      42.085 -11.742   0.000  0.00  0.00           O+0
CONECT    1    2    4                                                       
CONECT    2    1    3    6   14                                             
CONECT    3    2    5                                                       
CONECT    4    1    7                                                       
CONECT    5    3   32                                                       
CONECT    6    2   55                                                       
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   16                                                            
CONECT   16   15   17                                                       
CONECT   17   16   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    5                                                  
CONECT   33   32                                                            
CONECT   34   35                                                            
CONECT   35   34   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   39                                                       
CONECT   39   38   40                                                       
CONECT   40   39   41                                                       
CONECT   41   40   42                                                       
CONECT   42   41   43                                                       
CONECT   43   42   44                                                       
CONECT   44   43   45                                                       
CONECT   45   44   46                                                       
CONECT   46   45   47                                                       
CONECT   47   46   48                                                       
CONECT   48   47   49                                                       
CONECT   49   48   50                                                       
CONECT   50   49   51                                                       
CONECT   51   50   52                                                       
CONECT   52   51   53                                                       
CONECT   53   52   54                                                       
CONECT   54   53   55                                                       
CONECT   55   54    6   56                                                  
CONECT   56   55                                                            
MASTER        0    0    0    0    0    0    0    0   56    0  110    0
END
Download

3D PDB for HMDB0009072 (PE(18:1(9Z)/22:0))

COMPND    HMDB0009072
HETATM    1  C1  UNL     1       0.372  -6.969  -2.740  1.00  0.00           C  
HETATM    2  C2  UNL     1      -0.762  -6.256  -3.410  1.00  0.00           C  
HETATM    3  C3  UNL     1      -0.653  -4.796  -3.298  1.00  0.00           C  
HETATM    4  C4  UNL     1       0.433  -4.011  -3.845  1.00  0.00           C  
HETATM    5  C5  UNL     1       1.851  -4.140  -3.535  1.00  0.00           C  
HETATM    6  C6  UNL     1       2.293  -4.095  -2.102  1.00  0.00           C  
HETATM    7  C7  UNL     1       3.832  -3.932  -2.044  1.00  0.00           C  
HETATM    8  C8  UNL     1       4.235  -3.916  -0.547  1.00  0.00           C  
HETATM    9  C9  UNL     1       5.600  -3.413  -0.392  1.00  0.00           C  
HETATM   10  C10 UNL     1       5.779  -2.314   0.394  1.00  0.00           C  
HETATM   11  C11 UNL     1       4.633  -1.774   1.010  1.00  0.00           C  
HETATM   12  C12 UNL     1       4.772  -1.402   2.550  1.00  0.00           C  
HETATM   13  C13 UNL     1       3.391  -1.358   3.072  1.00  0.00           C  
HETATM   14  C14 UNL     1       2.924  -0.706   4.277  1.00  0.00           C  
HETATM   15  C15 UNL     1       2.758   0.810   4.066  1.00  0.00           C  
HETATM   16  C16 UNL     1       2.182   1.520   5.266  1.00  0.00           C  
HETATM   17  C17 UNL     1       1.772   2.966   4.815  1.00  0.00           C  
HETATM   18  C18 UNL     1       0.778   2.689   3.676  1.00  0.00           C  
HETATM   19  O1  UNL     1       1.080   2.890   2.484  1.00  0.00           O  
HETATM   20  O2  UNL     1      -0.455   2.177   3.982  1.00  0.00           O  
HETATM   21  C19 UNL     1      -1.464   1.759   3.223  1.00  0.00           C  
HETATM   22  C20 UNL     1      -2.259   2.388   2.200  1.00  0.00           C  
HETATM   23  C21 UNL     1      -3.082   3.673   2.662  1.00  0.00           C  
HETATM   24  O3  UNL     1      -3.736   3.984   1.458  1.00  0.00           O  
HETATM   25  P1  UNL     1      -3.585   5.611   0.985  1.00  0.00           P  
HETATM   26  O4  UNL     1      -4.857   6.249   0.711  1.00  0.00           O  
HETATM   27  O5  UNL     1      -2.620   6.498   2.040  1.00  0.00           O  
HETATM   28  O6  UNL     1      -2.600   5.412  -0.477  1.00  0.00           O  
HETATM   29  C22 UNL     1      -3.440   5.427  -1.561  1.00  0.00           C  
HETATM   30  C23 UNL     1      -2.661   4.845  -2.747  1.00  0.00           C  
HETATM   31  N1  UNL     1      -3.371   4.842  -3.958  1.00  0.00           N  
HETATM   32  O7  UNL     1      -3.040   1.514   1.548  1.00  0.00           O  
HETATM   33  C24 UNL     1      -3.617   1.338   0.333  1.00  0.00           C  
HETATM   34  O8  UNL     1      -3.532   2.212  -0.509  1.00  0.00           O  
HETATM   35  C25 UNL     1      -4.297   0.040   0.092  1.00  0.00           C  
HETATM   36  C26 UNL     1      -5.477  -0.172  -0.729  1.00  0.00           C  
HETATM   37  C27 UNL     1      -5.696  -1.736  -0.694  1.00  0.00           C  
HETATM   38  C28 UNL     1      -6.063  -2.093   0.697  1.00  0.00           C  
HETATM   39  C29 UNL     1      -6.017  -3.553   1.063  1.00  0.00           C  
HETATM   40  C30 UNL     1      -4.642  -4.159   1.008  1.00  0.00           C  
HETATM   41  C31 UNL     1      -3.686  -3.548   2.046  1.00  0.00           C  
HETATM   42  C32 UNL     1      -2.343  -4.222   1.873  1.00  0.00           C  
HETATM   43  C33 UNL     1      -1.259  -3.808   2.751  1.00  0.00           C  
HETATM   44  C34 UNL     1      -0.681  -2.485   2.852  1.00  0.00           C  
HETATM   45  C35 UNL     1       0.022  -1.765   1.784  1.00  0.00           C  
HETATM   46  C36 UNL     1      -0.737  -1.379   0.584  1.00  0.00           C  
HETATM   47  C37 UNL     1       0.103  -0.605  -0.449  1.00  0.00           C  
HETATM   48  C38 UNL     1       0.743   0.564   0.216  1.00  0.00           C  
HETATM   49  C39 UNL     1       1.545   1.522  -0.599  1.00  0.00           C  
HETATM   50  C40 UNL     1       2.547   0.857  -1.513  1.00  0.00           C  
HETATM   51  C41 UNL     1       3.540   1.942  -1.994  1.00  0.00           C  
HETATM   52  C42 UNL     1       4.472   2.230  -0.800  1.00  0.00           C  
HETATM   53  C43 UNL     1       5.390   3.369  -1.124  1.00  0.00           C  
HETATM   54  C44 UNL     1       6.405   3.602  -0.019  1.00  0.00           C  
HETATM   55  C45 UNL     1       5.813   3.822   1.337  1.00  0.00           C  
HETATM   56  H1  UNL     1       1.355  -6.777  -3.158  1.00  0.00           H  
HETATM   57  H2  UNL     1       0.250  -8.086  -2.724  1.00  0.00           H  
HETATM   58  H3  UNL     1       0.417  -6.717  -1.637  1.00  0.00           H  
HETATM   59  H4  UNL     1      -0.934  -6.626  -4.451  1.00  0.00           H  
HETATM   60  H5  UNL     1      -1.704  -6.618  -2.870  1.00  0.00           H  
HETATM   61  H6  UNL     1      -1.616  -4.395  -3.854  1.00  0.00           H  
HETATM   62  H7  UNL     1      -0.918  -4.419  -2.250  1.00  0.00           H  
HETATM   63  H8  UNL     1       0.165  -2.902  -3.639  1.00  0.00           H  
HETATM   64  H9  UNL     1       0.367  -3.974  -5.010  1.00  0.00           H  
HETATM   65  H10 UNL     1       2.426  -4.943  -4.064  1.00  0.00           H  
HETATM   66  H11 UNL     1       2.353  -3.198  -4.004  1.00  0.00           H  
HETATM   67  H12 UNL     1       2.056  -4.972  -1.496  1.00  0.00           H  
HETATM   68  H13 UNL     1       1.896  -3.192  -1.597  1.00  0.00           H  
HETATM   69  H14 UNL     1       4.255  -4.824  -2.530  1.00  0.00           H  
HETATM   70  H15 UNL     1       4.196  -3.053  -2.559  1.00  0.00           H  
HETATM   71  H16 UNL     1       3.406  -3.474  -0.049  1.00  0.00           H  
HETATM   72  H17 UNL     1       4.291  -5.021  -0.286  1.00  0.00           H  
HETATM   73  H18 UNL     1       6.423  -3.892  -0.877  1.00  0.00           H  
HETATM   74  H19 UNL     1       6.770  -1.933   0.499  1.00  0.00           H  
HETATM   75  H20 UNL     1       3.680  -2.325   1.036  1.00  0.00           H  
HETATM   76  H21 UNL     1       4.447  -0.714   0.601  1.00  0.00           H  
HETATM   77  H22 UNL     1       5.347  -2.207   2.989  1.00  0.00           H  
HETATM   78  H23 UNL     1       5.370  -0.471   2.634  1.00  0.00           H  
HETATM   79  H24 UNL     1       2.802  -0.879   2.201  1.00  0.00           H  
HETATM   80  H25 UNL     1       2.949  -2.435   2.969  1.00  0.00           H  
HETATM   81  H26 UNL     1       3.536  -0.880   5.198  1.00  0.00           H  
HETATM   82  H27 UNL     1       1.894  -1.096   4.562  1.00  0.00           H  
HETATM   83  H28 UNL     1       3.753   1.210   3.810  1.00  0.00           H  
HETATM   84  H29 UNL     1       2.059   0.913   3.231  1.00  0.00           H  
HETATM   85  H30 UNL     1       2.977   1.645   5.997  1.00  0.00           H  
HETATM   86  H31 UNL     1       1.318   1.004   5.659  1.00  0.00           H  
HETATM   87  H32 UNL     1       2.596   3.477   4.335  1.00  0.00           H  
HETATM   88  H33 UNL     1       1.277   3.424   5.649  1.00  0.00           H  
HETATM   89  H34 UNL     1      -1.255   0.691   2.805  1.00  0.00           H  
HETATM   90  H35 UNL     1      -2.291   1.382   4.003  1.00  0.00           H  
HETATM   91  H36 UNL     1      -1.607   2.968   1.410  1.00  0.00           H  
HETATM   92  H37 UNL     1      -3.806   3.272   3.370  1.00  0.00           H  
HETATM   93  H38 UNL     1      -2.475   4.448   3.068  1.00  0.00           H  
HETATM   94  H39 UNL     1      -2.115   7.187   1.519  1.00  0.00           H  
HETATM   95  H40 UNL     1      -3.722   6.482  -1.846  1.00  0.00           H  
HETATM   96  H41 UNL     1      -4.331   4.845  -1.396  1.00  0.00           H  
HETATM   97  H42 UNL     1      -1.609   5.147  -2.794  1.00  0.00           H  
HETATM   98  H43 UNL     1      -2.549   3.703  -2.484  1.00  0.00           H  
HETATM   99  H44 UNL     1      -2.900   4.499  -4.797  1.00  0.00           H  
HETATM  100  H45 UNL     1      -4.355   4.534  -3.936  1.00  0.00           H  
HETATM  101  H46 UNL     1      -4.281  -0.611   0.968  1.00  0.00           H  
HETATM  102  H47 UNL     1      -3.397  -0.515  -0.543  1.00  0.00           H  
HETATM  103  H48 UNL     1      -5.268   0.050  -1.778  1.00  0.00           H  
HETATM  104  H49 UNL     1      -6.354   0.322  -0.331  1.00  0.00           H  
HETATM  105  H50 UNL     1      -6.447  -1.968  -1.471  1.00  0.00           H  
HETATM  106  H51 UNL     1      -4.689  -2.164  -0.928  1.00  0.00           H  
HETATM  107  H52 UNL     1      -5.664  -1.480   1.471  1.00  0.00           H  
HETATM  108  H53 UNL     1      -7.227  -1.866   0.727  1.00  0.00           H  
HETATM  109  H54 UNL     1      -6.412  -3.606   2.128  1.00  0.00           H  
HETATM  110  H55 UNL     1      -6.686  -4.167   0.443  1.00  0.00           H  
HETATM  111  H56 UNL     1      -4.164  -3.976   0.038  1.00  0.00           H  
HETATM  112  H57 UNL     1      -4.707  -5.250   1.211  1.00  0.00           H  
HETATM  113  H58 UNL     1      -3.671  -2.472   2.036  1.00  0.00           H  
HETATM  114  H59 UNL     1      -4.163  -3.879   3.037  1.00  0.00           H  
HETATM  115  H60 UNL     1      -2.555  -5.333   2.148  1.00  0.00           H  
HETATM  116  H61 UNL     1      -2.030  -4.244   0.827  1.00  0.00           H  
HETATM  117  H62 UNL     1      -1.541  -4.207   3.810  1.00  0.00           H  
HETATM  118  H63 UNL     1      -0.397  -4.573   2.546  1.00  0.00           H  
HETATM  119  H64 UNL     1      -1.497  -1.776   3.312  1.00  0.00           H  
HETATM  120  H65 UNL     1       0.016  -2.517   3.785  1.00  0.00           H  
HETATM  121  H66 UNL     1       0.488  -0.828   2.274  1.00  0.00           H  
HETATM  122  H67 UNL     1       0.907  -2.395   1.444  1.00  0.00           H  
HETATM  123  H68 UNL     1      -1.532  -0.674   0.867  1.00  0.00           H  
HETATM  124  H69 UNL     1      -1.131  -2.292   0.088  1.00  0.00           H  
HETATM  125  H70 UNL     1      -0.585  -0.275  -1.254  1.00  0.00           H  
HETATM  126  H71 UNL     1       0.847  -1.301  -0.882  1.00  0.00           H  
HETATM  127  H72 UNL     1      -0.080   1.178   0.743  1.00  0.00           H  
HETATM  128  H73 UNL     1       1.449   0.248   1.053  1.00  0.00           H  
HETATM  129  H74 UNL     1       1.928   2.377  -0.049  1.00  0.00           H  
HETATM  130  H75 UNL     1       0.801   2.006  -1.345  1.00  0.00           H  
HETATM  131  H76 UNL     1       2.059   0.486  -2.446  1.00  0.00           H  
HETATM  132  H77 UNL     1       3.099   0.024  -1.073  1.00  0.00           H  
HETATM  133  H78 UNL     1       4.136   1.576  -2.831  1.00  0.00           H  
HETATM  134  H79 UNL     1       2.951   2.833  -2.231  1.00  0.00           H  
HETATM  135  H80 UNL     1       3.856   2.350   0.090  1.00  0.00           H  
HETATM  136  H81 UNL     1       5.132   1.303  -0.668  1.00  0.00           H  
HETATM  137  H82 UNL     1       5.946   3.177  -2.058  1.00  0.00           H  
HETATM  138  H83 UNL     1       4.743   4.268  -1.260  1.00  0.00           H  
HETATM  139  H84 UNL     1       7.166   2.814  -0.001  1.00  0.00           H  
HETATM  140  H85 UNL     1       6.979   4.548  -0.311  1.00  0.00           H  
HETATM  141  H86 UNL     1       5.009   4.548   1.389  1.00  0.00           H  
HETATM  142  H87 UNL     1       6.651   4.243   1.975  1.00  0.00           H  
HETATM  143  H88 UNL     1       5.573   2.835   1.828  1.00  0.00           H  
CONECT    1    2   56   57   58
CONECT    2    3   59   60
CONECT    3    4   61   62
CONECT    4    5   63   64
CONECT    5    6   65   66
CONECT    6    7   67   68
CONECT    7    8   69   70
CONECT    8    9   71   72
CONECT    9   10   10   73
CONECT   10   11   74
CONECT   11   12   75   76
CONECT   12   13   77   78
CONECT   13   14   79   80
CONECT   14   15   81   82
CONECT   15   16   83   84
CONECT   16   17   85   86
CONECT   17   18   87   88
CONECT   18   19   19   20
CONECT   20   21
CONECT   21   22   89   90
CONECT   22   23   32   91
CONECT   23   24   92   93
CONECT   24   25
CONECT   25   26   26   27   28
CONECT   27   94
CONECT   28   29
CONECT   29   30   95   96
CONECT   30   31   97   98
CONECT   31   99  100
CONECT   32   33
CONECT   33   34   34   35
CONECT   35   36  101  102
CONECT   36   37  103  104
CONECT   37   38  105  106
CONECT   38   39  107  108
CONECT   39   40  109  110
CONECT   40   41  111  112
CONECT   41   42  113  114
CONECT   42   43  115  116
CONECT   43   44  117  118
CONECT   44   45  119  120
CONECT   45   46  121  122
CONECT   46   47  123  124
CONECT   47   48  125  126
CONECT   48   49  127  128
CONECT   49   50  129  130
CONECT   50   51  131  132
CONECT   51   52  133  134
CONECT   52   53  135  136
CONECT   53   54  137  138
CONECT   54   55  139  140
CONECT   55  141  142  143
END
Download

SMILES for HMDB0009072 (PE(18:1(9Z)/22:0))

[H][C@@](COC(=O)CCCCCCC\C=C/CCCCCCCC)(COP(O)(=O)OCCN)OC(=O)CCCCCCCCCCCCCCCCCCCCC
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INCHI for HMDB0009072 (PE(18:1(9Z)/22:0))

InChI=1S/C45H88NO8P/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-36-38-45(48)54-43(42-53-55(49,50)52-40-39-46)41-51-44(47)37-35-33-31-29-27-25-23-18-16-14-12-10-8-6-4-2/h18,23,43H,3-17,19-22,24-42,46H2,1-2H3,(H,49,50)/b23-18-/t43-/m1/s1
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Synonyms
ValueSource
Phophatidylethanolamine(40:1)HMDB
Phophatidylethanolamine(18:1/22:0)HMDB
GPEtn(18:1/22:0)HMDB
1-Oleoyl-2-behenoyl-sn-glycero-3-phosphoethanolamineHMDB
PE(40:1)HMDB
GPEtn(40:1)HMDB
1-(9Z-Octadecenoyl)-2-docosanoyl-sn-glycero-3-phosphoethanolamineHMDB
PE(18:1/22:0)HMDB
PE(18:1(9Z)/22:0)Lipid Annotator
Chemical FormulaC45H88NO8P
Average Molecular Weight802.1559
Monoisotopic Molecular Weight801.624755309
IUPAC Name(2-aminoethoxy)[(2R)-2-(docosanoyloxy)-3-[(9Z)-octadec-9-enoyloxy]propoxy]phosphinic acid
Traditional Name2-aminoethoxy(2R)-2-(docosanoyloxy)-3-[(9Z)-octadec-9-enoyloxy]propoxyphosphinic acid
CAS Registry NumberNot Available
SMILES
[H][C@@](COC(=O)CCCCCCC\C=C/CCCCCCCC)(COP(O)(=O)OCCN)OC(=O)CCCCCCCCCCCCCCCCCCCCC
InChI Identifier
InChI=1S/C45H88NO8P/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-36-38-45(48)54-43(42-53-55(49,50)52-40-39-46)41-51-44(47)37-35-33-31-29-27-25-23-18-16-14-12-10-8-6-4-2/h18,23,43H,3-17,19-22,24-42,46H2,1-2H3,(H,49,50)/b23-18-/t43-/m1/s1
InChI KeyJEOYLNIOWTUTAE-UPLWMSSDSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as phosphatidylethanolamines. These are glycerophosphoetahnolamines in which two fatty acids are bonded to the glycerol moiety through ester linkages.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassGlycerophospholipids
Sub ClassGlycerophosphoethanolamines
Direct ParentPhosphatidylethanolamines
Alternative Parents
Substituents
  • Diacylglycero-3-phosphoethanolamine
  • Phosphoethanolamine
  • Fatty acid ester
  • Dialkyl phosphate
  • Dicarboxylic acid or derivatives
  • Organic phosphoric acid derivative
  • Phosphoric acid ester
  • Alkyl phosphate
  • Fatty acyl
  • Amino acid or derivatives
  • Carboxylic acid ester
  • Carboxylic acid derivative
  • Organopnictogen compound
  • Organic oxygen compound
  • Organooxygen compound
  • Organonitrogen compound
  • Amine
  • Primary aliphatic amine
  • Organic nitrogen compound
  • Primary amine
  • Carbonyl group
  • Organic oxide
  • Hydrocarbon derivative
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
Ontology
Physiological effect
Health effect
Disposition
Biological locationSource
Process
Naturally occurring process
Role
Biological roleIndustrial application
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility4.3e-05 g/LALOGPS
logP9.43ALOGPS
logP13.65ChemAxon
logS-7.3ALOGPS
pKa (Strongest Acidic)1.87ChemAxon
pKa (Strongest Basic)10ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area134.38 ŲChemAxon
Rotatable Bond Count46ChemAxon
Refractivity228.93 m³·mol⁻¹ChemAxon
Polarizability100.15 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+300.96431661259
DarkChem[M-H]-286.45331661259
DeepCCS[M+H]+292.78130932474
DeepCCS[M-H]-290.38630932474
DeepCCS[M-2H]-323.29530932474
DeepCCS[M+Na]+299.15430932474
AllCCS[M+H]+298.732859911
AllCCS[M+H-H2O]+298.632859911
AllCCS[M+NH4]+298.732859911
AllCCS[M+Na]+298.732859911
AllCCS[M-H]-286.432859911
AllCCS[M+Na-2H]-292.132859911
AllCCS[M+HCOO]-298.432859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
PE(18:1(9Z)/22:0)[H][C@@](COC(=O)CCCCCCC\C=C/CCCCCCCC)(COP(O)(=O)OCCN)OC(=O)CCCCCCCCCCCCCCCCCCCCC4965.2Standard polar33892256
PE(18:1(9Z)/22:0)[H][C@@](COC(=O)CCCCCCC\C=C/CCCCCCCC)(COP(O)(=O)OCCN)OC(=O)CCCCCCCCCCCCCCCCCCCCC4872.4Standard non polar33892256
PE(18:1(9Z)/22:0)[H][C@@](COC(=O)CCCCCCC\C=C/CCCCCCCC)(COP(O)(=O)OCCN)OC(=O)CCCCCCCCCCCCCCCCCCCCC5675.4Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
PE(18:1(9Z)/22:0),1TMS,isomer #1CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@H](COP(=O)(OCCN)O[Si](C)(C)C)OC(=O)CCCCCCCCCCCCCCCCCCCCC5705.9Semi standard non polar33892256
PE(18:1(9Z)/22:0),1TMS,isomer #1CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@H](COP(=O)(OCCN)O[Si](C)(C)C)OC(=O)CCCCCCCCCCCCCCCCCCCCC4981.1Standard non polar33892256
PE(18:1(9Z)/22:0),1TMS,isomer #1CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@H](COP(=O)(OCCN)O[Si](C)(C)C)OC(=O)CCCCCCCCCCCCCCCCCCCCC7465.9Standard polar33892256
PE(18:1(9Z)/22:0),1TMS,isomer #2CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN[Si](C)(C)C)OC(=O)CCCCCCCCCCCCCCCCCCCCC5717.2Semi standard non polar33892256
PE(18:1(9Z)/22:0),1TMS,isomer #2CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN[Si](C)(C)C)OC(=O)CCCCCCCCCCCCCCCCCCCCC5176.3Standard non polar33892256
PE(18:1(9Z)/22:0),1TMS,isomer #2CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN[Si](C)(C)C)OC(=O)CCCCCCCCCCCCCCCCCCCCC7147.7Standard polar33892256
Spectra

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - PE(18:1(9Z)/22:0) 10V, Negative-QTOFsplash10-0udi-0011000090-cf78fdf47f7b35e59f752017-10-04Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - PE(18:1(9Z)/22:0) 20V, Negative-QTOFsplash10-0udi-0011000090-cf78fdf47f7b35e59f752017-10-04Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - PE(18:1(9Z)/22:0) 40V, Negative-QTOFsplash10-0f80-0399330060-ed5ce14d0f49b8bd8b8d2017-10-04Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - PE(18:1(9Z)/22:0) 10V, Positive-QTOFsplash10-0udi-0000001190-1844a06a3d73c6ec87402017-10-04Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - PE(18:1(9Z)/22:0) 20V, Positive-QTOFsplash10-0ik9-0003339160-29fe4ee0b6a55fe2f7f92017-10-04Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - PE(18:1(9Z)/22:0) 40V, Positive-QTOFsplash10-03di-0003339110-301ecb406180d5ac63902017-10-04Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - PE(18:1(9Z)/22:0) 10V, Negative-QTOFsplash10-0udi-0011000090-8b59e293ef845676a28d2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - PE(18:1(9Z)/22:0) 20V, Negative-QTOFsplash10-0udi-0011000090-8b59e293ef845676a28d2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - PE(18:1(9Z)/22:0) 40V, Negative-QTOFsplash10-0f80-0399330060-a8d23723ab61ba9016782021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - PE(18:1(9Z)/22:0) 10V, Positive-QTOFsplash10-0udi-0000001190-8e11d1c106f03d9b82982021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - PE(18:1(9Z)/22:0) 20V, Positive-QTOFsplash10-0ik9-0003339160-ed2d6e9487805dfa50732021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - PE(18:1(9Z)/22:0) 40V, Positive-QTOFsplash10-03di-0003339110-3c880d36d141118996012021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - PE(18:1(9Z)/22:0) 10V, Positive-QTOFsplash10-00di-0000001090-e98e4916f981bbdfd8f02021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - PE(18:1(9Z)/22:0) 20V, Positive-QTOFsplash10-00e9-0000002290-bb935ea23dfc9bcf237a2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - PE(18:1(9Z)/22:0) 40V, Positive-QTOFsplash10-001i-0100301910-768db5c7773ebb52404e2021-09-24Wishart LabView Spectrum
Biological Properties
Cellular Locations
  • Extracellular
  • Membrane
Biospecimen LocationsNot Available
Tissue Locations
  • All Tissues
  • Brain
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Predicted Concentrations
BiospecimenValueOriginal ageOriginal sexOriginal conditionComments
Blood0.047 +/- 0.026 uMAdult (>18 years old)BothNormal (Most Probable)Calculated using MetaboAnalyst
Blood0.633 +/- 0.208 uMAdult (>18 years old)BothNormal (Upper Limit)Calculated using MetaboAnalyst
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound9546860
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available

Only showing the first 10 proteins. There are 43 proteins in total.

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Enzymes

Enzyme Details
1. Calcium-dependent phospholipase A2
General function:
Involved in phospholipase A2 activity
Specific function:
PA2 catalyzes the calcium-dependent hydrolysis of the 2-acyl groups in 3-sn-phosphoglycerides. This isozyme hydrolyzes more efficiently L-alpha-1-palmitoyl-2-oleoyl phosphatidylcholine than L-alpha-1-palmitoyl-2-arachidonyl phosphatidylcholine, L-alpha-1-palmitoyl-2-arachidonyl phosphatidylethanolamine, or L-alpha-1-stearoyl-2-arachidonyl phosphatidylinositol. May be involved in the production of lung surfactant, the remodeling or regulation of cardiac muscle.
Gene Name:
PLA2G5
Uniprot ID:
P39877
Molecular weight:
15674.065
Enzyme Details
2. Group IIF secretory phospholipase A2
General function:
Involved in phospholipase A2 activity
Specific function:
PA2 catalyzes the calcium-dependent hydrolysis of the 2-acyl groups in 3-sn-phosphoglycerides. Hydrolyzes phosphatidylglycerol versus phosphatidylcholine with a 15-fold preference.
Gene Name:
PLA2G2F
Uniprot ID:
Q9BZM2
Molecular weight:
23256.29
Enzyme Details
3. Cytosolic phospholipase A2
General function:
Involved in metabolic process
Specific function:
Selectively hydrolyzes arachidonyl phospholipids in the sn-2 position releasing arachidonic acid. Together with its lysophospholipid activity, it is implicated in the initiation of the inflammatory response.
Gene Name:
PLA2G4A
Uniprot ID:
P47712
Molecular weight:
85210.19
Enzyme Details
4. Phospholipase A2
General function:
Involved in phospholipase A2 activity
Specific function:
PA2 catalyzes the calcium-dependent hydrolysis of the 2-acyl groups in 3-sn-phosphoglycerides.
Gene Name:
PLA2G1B
Uniprot ID:
P04054
Molecular weight:
16359.535
Enzyme Details
5. Group XIIB secretory phospholipase A2-like protein
General function:
Involved in phospholipase A2 activity
Specific function:
Not known; does not seem to have catalytic activity.
Gene Name:
PLA2G12B
Uniprot ID:
Q9BX93
Molecular weight:
Not Available
Enzyme Details
6. Group 10 secretory phospholipase A2
General function:
Involved in phospholipase A2 activity
Specific function:
PA2 catalyzes the calcium-dependent hydrolysis of the 2-acyl groups in 3-sn-phosphoglycerides. Has a powerful potency for releasing arachidonic acid from cell membrane phospholipids. Prefers phosphatidylethanolamine and phosphatidylcholine liposomes to those of phosphatidylserine.
Gene Name:
PLA2G10
Uniprot ID:
O15496
Molecular weight:
18153.04
Enzyme Details
7. Group IIE secretory phospholipase A2
General function:
Involved in phospholipase A2 activity
Specific function:
PA2 catalyzes the calcium-dependent hydrolysis of the 2-acyl groups in 3-sn-phosphoglycerides. Has a preference for arachidonic-containing phospholipids.
Gene Name:
PLA2G2E
Uniprot ID:
Q9NZK7
Molecular weight:
15988.525
Enzyme Details
8. 85/88 kDa calcium-independent phospholipase A2
General function:
Involved in metabolic process
Specific function:
Catalyzes the release of fatty acids from phospholipids. It has been implicated in normal phospholipid remodeling, nitric oxide-induced or vasopressin-induced arachidonic acid release and in leukotriene and prostaglandin production. May participate in fas mediated apoptosis and in regulating transmembrane ion flux in glucose-stimulated B-cells. Has a role in cardiolipin (CL) deacylation. Required for both speed and directionality of monocyte MCP1/CCL2-induced chemotaxis through regulation of F-actin polymerization at the pseudopods. Isoform ankyrin-iPLA2-1 and isoform ankyrin-iPLA2-2, which lack the catalytic domain, are probably involved in the negative regulation of iPLA2 activity.
Gene Name:
PLA2G6
Uniprot ID:
O60733
Molecular weight:
84092.635
Enzyme Details
9. Group IID secretory phospholipase A2
General function:
Involved in phospholipase A2 activity
Specific function:
PA2 catalyzes the calcium-dependent hydrolysis of the 2-acyl groups in 3-sn-phosphoglycerides. L-alpha-1-palmitoyl-2-linoleoyl phosphatidylethanolamine is more efficiently hydrolyzed than the other phospholipids examined.
Gene Name:
PLA2G2D
Uniprot ID:
Q9UNK4
Molecular weight:
16546.1
Enzyme Details
10. Phospholipase D2
General function:
Involved in protein binding
Specific function:
May have a role in signal-induced cytoskeletal regulation and/or endocytosis (By similarity).
Gene Name:
PLD2
Uniprot ID:
O14939
Molecular weight:
104656.485

Only showing the first 10 proteins. There are 43 proteins in total.

Show all enzymes and transporters