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Showing metabocard for PC(22:6(5Z,8E,10Z,13Z,15E,19Z)-2OH(7S, 17S)/16:1(9Z)) (HMDB0286068)

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enzymes (77)transporters (1) Show 78 proteins
Record Information
Version5.0
StatusPredicted
Creation Date2021-09-14 07:00:00 UTC
Update Date2022-11-30 20:05:16 UTC
HMDB IDHMDB0286068
Secondary Accession NumbersNone
Metabolite Identification
Common NamePC(22:6(5Z,8E,10Z,13Z,15E,19Z)-2OH(7S, 17S)/16:1(9Z))
DescriptionPC(22:6(5Z,8E,10Z,13Z,15E,19Z)-2OH(7S, 17S)/16:1(9Z)) is an oxidized phosphatidylcholine (PC or GPCho). Oxidized phosphatidylcholines are glycerophospholipids in which a phosphorylcholine moiety occupies a glycerol substitution site and at least one of the fatty acyl chains has undergone oxidation. As all oxidized lipids, oxidized phosphatidylcholines belong to a group of biomolecules that have a role as signaling molecules. The biosynthesis of oxidized lipids is mediated by several enzymatic families, including cyclooxygenases (COX), lipoxygenases (LOX) and cytochrome P450s (CYP). Non-enzymatically oxidized lipids are produced by uncontrolled oxidation through free radicals and are considered harmful to human health (PMID: 33329396 ). As is the case with diacylglycerols, glycerophosphocholines can have many different combinations of fatty acids of varying lengths, saturation and degrees of oxidation attached at the C-1 and C-2 positions. PC(22:6(5Z,8E,10Z,13Z,15E,19Z)-2OH(7S, 17S)/16:1(9Z)), in particular, consists of one chain of one Resolvin D5 at the C-1 position and one chain of 9Z-hexadecenoyl at the C-2 position. Phospholipids are ubiquitous in nature and are key components of the lipid bilayer of cells, as well as being involved in metabolism and signaling. Similarly to what occurs with phospholipids, the fatty acid distribution at the C-1 and C-2 positions of glycerol within oxidized phospholipids is continually in flux, owing to phospholipid degradation and the continuous phospholipid remodeling that occurs while these molecules are in membranes. Oxidized PCs can be synthesized via three different routes. In one route, the oxidized PC is synthetized de novo following the same mechanisms as for PCs but incorporating oxidized acyl chains (PMID: 33329396 ). An alternative is the transacylation of one of the non-oxidated acyl chains with an oxidated acylCoA (PMID: 33329396 ). The third pathway results from the oxidation of the acyl chain while still attached to the PC backbone, mainely through the action of LOX (PMID: 33329396 ).
Structure
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0286068 (PC(22:6(5Z,8E,10Z,13Z,15E,19Z)-2OH(7S, 17S)/16:1(9Z)))

PC(22:6(5Z,8E,10Z,13Z,15E,19Z)-2OH(7S, 17S)/16:1(9Z))
  Mrv1652309142109002D          

 59 58  0  0  1  0            999 V2000
   -3.8020    0.3607    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9591    0.3596    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2447    0.7720    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6571    1.4866    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1679    0.0575    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -3.0969    0.7716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3824    0.3590    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6679    0.7716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9699   -0.3554    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7950   -0.3554    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4699    1.1846    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1843    0.7721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8988    1.1846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6132    0.7721    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.2007    0.0576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2744    1.6358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3277    0.3596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5121    0.7695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5121    1.5410    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2262    0.3564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.6544    0.3564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3686    0.7695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1936    0.7695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  -10.3359    0.3564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  -12.5891    0.3564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.3032    0.7695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.1282    0.7695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.8423    0.3564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  -16.2706    0.3564    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
  -16.2706   -0.4150    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  -18.5238    0.3564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.6518   -0.7834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3660   -1.1965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0801   -0.7834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7942   -1.1965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5083   -0.7834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1 18  1  0  0  0  0
  2  8  1  0  0  0  0
  3  2  1  0  0  0  0
  4  3  2  0  0  0  0
  5  3  1  0  0  0  0
  6  1  1  0  0  0  0
  7  6  1  0  0  0  0
  7  9  1  1  0  0  0
  7 10  1  0  0  0  0
  8  7  1  0  0  0  0
 10 43  1  0  0  0  0
 11 12  1  0  0  0  0
 11  3  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  6  0  0  0
 25 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  6  0  0  0
 36 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 43 44  2  0  0  0  0
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 45 46  1  0  0  0  0
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 55 56  1  0  0  0  0
 56 57  1  0  0  0  0
 57 58  1  0  0  0  0
 58 59  1  0  0  0  0
M  CHG  2   5  -1  14   1
M  END
Download

3D MOL for HMDB0286068 (PC(22:6(5Z,8E,10Z,13Z,15E,19Z)-2OH(7S, 17S)/16:1(9Z)))

HMDB0286068
     RDKit          3D
PC(22:6(5Z,8E,10Z,13Z,15E,19Z)-2OH(7S, 17S)/16:1(9Z))
136135  0  0  0  0  0  0  0  0999 V2000
    4.9478   -3.2183    0.2144 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9154   -4.5126   -0.6280 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3428   -4.1715   -1.9459 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2522   -4.7258   -2.3863 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4778   -5.7304   -1.6533 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1012   -5.0839   -1.4073 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5541   -4.7843   -2.6346 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2201   -6.0315   -0.7016 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8998   -5.7010   -0.0407 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6521   -6.7649    0.6030 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7338   -6.6152    1.2426 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4632   -5.3505    1.4754 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5963   -5.2794    2.9626 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3711   -4.2696    3.7101 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9447   -2.9561    3.2101 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.3769   -0.5928    3.9020 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8189   -0.2624    2.7384 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5269    0.2335    4.3869 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1141    1.1531    3.7218 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8653    1.6594    2.3893 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7255    3.1840    2.5069 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4504    3.8869    1.2433 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.3905    8.9354   -1.8035 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4743   11.2394   -1.1783 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6319    9.9766   -0.5387 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.7948    1.4219   -3.8871 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3440    1.6241   -4.3298 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5238    0.1044   -4.1022 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.7699   -6.4012    4.3438 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3688   -7.3792    3.3320 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.1393   -8.4124    1.1547 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4407   -2.4317   -0.3602 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8709   -2.9066    0.3632 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3441   -3.4199    1.2105 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0072   -4.7776   -0.7447 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3920   -5.2298   -0.0239 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8885   -3.4077   -2.5622 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8583   -4.4428   -3.3920 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8534   -6.0992   -0.7231 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2771   -6.5973   -2.3715 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3296   -4.1873   -0.8025 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3739   -4.4786   -2.5996 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4740   -7.0936   -0.7173 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1577   -4.6622   -0.0373 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.2567   -7.4986    1.7171 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9141   -4.4629    1.0956 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4829   -5.4474    1.0619 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9320   -6.2265    3.4766 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5069   -4.4071    4.7992 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7658   -2.7446    2.1918 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9810   -2.2844    5.1625 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5947   -0.4378    4.7108 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1583    0.4888    2.9083 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8501   -0.0309    5.4436 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9712    1.6423    4.2894 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7778    1.5478    1.7084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0360    1.3248    1.8086 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8687    3.4175    3.2138 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6056    3.6397    3.0026 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.0592   10.1695    0.4750 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.9289    0.0686   -2.8501 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6950   -1.5416   -3.5850 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7849   -1.8886   -1.4634 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0804   -2.4054   -1.2696 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6122   -0.4724   -0.2271 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9150    0.4111   -0.6045 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7386   -0.0560    1.7086 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1585   -0.8598    0.9800 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4429   -2.3640    1.7975 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0840   -3.0213    1.2311 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.3449   -8.3625    0.0882 H   0  0  0  0  0  0  0  0  0  0  0  0
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 57133  1  0
 58134  1  0
 58135  1  0
 58136  1  0
M  CHG  2  33  -1  37   1
M  END
Download

3D SDF for HMDB0286068 (PC(22:6(5Z,8E,10Z,13Z,15E,19Z)-2OH(7S, 17S)/16:1(9Z)))

PC(22:6(5Z,8E,10Z,13Z,15E,19Z)-2OH(7S, 17S)/16:1(9Z))
  Mrv1652309142109002D          

 59 58  0  0  1  0            999 V2000
   -3.8020    0.3607    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9591    0.3596    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.6571    1.4866    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1679    0.0575    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -3.0969    0.7716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3824    0.3590    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6679    0.7716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9699   -0.3554    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7950   -0.3554    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4699    1.1846    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1843    0.7721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8988    1.1846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6132    0.7721    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.2007    0.0576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.6544    0.3564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3686    0.7695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  -10.3359    0.3564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0500    0.7695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8750    0.7695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.5891    0.3564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.3032    0.7695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  -15.5565    0.7695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.2706    0.3564    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
  -16.2706   -0.4150    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  -19.2379    0.7695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.5095   -1.1965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -8.5083   -0.7834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  -14.3321   -1.1965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  1  0  0  0  0
  2  8  1  0  0  0  0
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  5  3  1  0  0  0  0
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 11  3  1  0  0  0  0
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 56 57  1  0  0  0  0
 57 58  1  0  0  0  0
 58 59  1  0  0  0  0
M  CHG  2   5  -1  14   1
M  END
> <DATABASE_ID>
HMDB0286068

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C46H78NO10P/c1-6-8-10-11-12-13-14-15-16-17-21-24-30-37-46(51)57-44(41-56-58(52,53)55-39-38-47(3,4)5)40-54-45(50)36-31-25-29-35-43(49)34-28-23-20-18-19-22-27-33-42(48)32-26-9-7-2/h9,13-14,19-20,22-23,26-29,33-35,42-44,48-49H,6-8,10-12,15-18,21,24-25,30-32,36-41H2,1-5H3/b14-13-,22-19-,23-20-,26-9-,33-27+,34-28+,35-29-/t42-,43-,44-/m1/s1

> <INCHI_KEY>
YCWGXTUNDQUYOG-DNOGKAJXSA-N

> <FORMULA>
C46H78NO10P

> <MOLECULAR_WEIGHT>
836.101

> <EXACT_MASS>
835.536334714

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
136

> <JCHEM_AVERAGE_POLARIZABILITY>
96.63063653322071

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2-{[(2R)-3-{[(5Z,7S,8E,10Z,13Z,15E,17R,19Z)-7,17-dihydroxydocosa-5,8,10,13,15,19-hexaenoyl]oxy}-2-[(9Z)-hexadec-9-enoyloxy]propyl phosphono]oxy}ethyl)trimethylazanium

> <ALOGPS_LOGP>
4.50

> <JCHEM_LOGP>
5.942042098528257

> <ALOGPS_LOGS>
-7.25

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
17.01215661814339

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8552795560466717

> <JCHEM_PKA_STRONGEST_BASIC>
-1.435750710841539

> <JCHEM_POLAR_SURFACE_AREA>
151.65

> <JCHEM_REFRACTIVITY>
254.16430000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
39

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.02e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2-{[(2R)-3-{[(5Z,7S,8E,10Z,13Z,15E,17R,19Z)-7,17-dihydroxydocosa-5,8,10,13,15,19-hexaenoyl]oxy}-2-[(9Z)-hexadec-9-enoyloxy]propyl phosphono]oxy}ethyl)trimethylazanium

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0286068 (PC(22:6(5Z,8E,10Z,13Z,15E,19Z)-2OH(7S, 17S)/16:1(9Z)))

HMDB0286068
     RDKit          3D
PC(22:6(5Z,8E,10Z,13Z,15E,19Z)-2OH(7S, 17S)/16:1(9Z))
136135  0  0  0  0  0  0  0  0999 V2000
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M  CHG  2  33  -1  37   1
M  END
Download

PDB for HMDB0286068 (PC(22:6(5Z,8E,10Z,13Z,15E,19Z)-2OH(7S, 17S)/16:1(9Z)))

HEADER    PROTEIN                                 14-SEP-21   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: PC(22:6(5Z,8E,10Z,13Z,15E,19Z)-2OH(7S, 17S)/16:1(9
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   14-SEP-21         0                                  
HETATM    1  O   UNK     0      -7.097   0.673   0.000  0.00  0.00           O+0
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HETATM    3  P   UNK     0      -0.457   1.441   0.000  0.00  0.00           P+0
HETATM    4  O   UNK     0      -1.227   2.775   0.000  0.00  0.00           O+0
HETATM    5  O   UNK     0       0.313   0.107   0.000  0.00  0.00           O-1
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HETATM    7  C   UNK     0      -4.447   0.670   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -3.113   1.440   0.000  0.00  0.00           C+0
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HETATM   14  N   UNK     0       4.878   1.441   0.000  0.00  0.00           N+1
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HETATM   23  C   UNK     0     -13.755   1.436   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0     -15.295   1.436   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0     -16.628   0.665   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0     -16.628  -0.775   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0     -17.961   1.436   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0     -19.294   0.665   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0     -20.627   1.436   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0     -22.167   1.436   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0     -23.500   0.665   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0     -24.833   1.436   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0     -26.373   1.436   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0     -27.706   0.665   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0     -29.039   1.436   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0     -30.372   0.665   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0     -30.372  -0.775   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0     -31.705   1.436   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0     -33.038   0.665   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0     -34.578   0.665   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0     -35.911   1.436   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0     -37.244   0.665   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      -6.551  -2.233   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0      -6.551  -3.673   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0      -7.884  -1.462   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      -9.217  -2.233   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0     -10.550  -1.462   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0     -11.883  -2.233   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0     -13.216  -1.462   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0     -14.549  -2.233   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0     -15.882  -1.462   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0     -17.215  -2.233   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0     -18.755  -2.233   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0     -20.088  -1.462   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0     -21.421  -2.233   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0     -22.754  -1.462   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0     -24.087  -2.233   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0     -25.420  -1.462   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0     -26.753  -2.233   0.000  0.00  0.00           C+0
CONECT    1   18    6                                                       
CONECT    2    8    3                                                       
CONECT    3    2    4    5   11                                             
CONECT    4    3                                                            
CONECT    5    3                                                            
CONECT    6    1    7                                                       
CONECT    7    6    9   10    8                                             
CONECT    8    2    7                                                       
CONECT    9    7                                                            
CONECT   10    7   43                                                       
CONECT   11   12    3                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15   16   17                                             
CONECT   15   14                                                            
CONECT   16   14                                                            
CONECT   17   14                                                            
CONECT   18    1   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35   37   38                                                  
CONECT   37   36                                                            
CONECT   38   36   39                                                       
CONECT   39   38   40                                                       
CONECT   40   39   41                                                       
CONECT   41   40   42                                                       
CONECT   42   41                                                            
CONECT   43   10   44   45                                                  
CONECT   44   43                                                            
CONECT   45   43   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   56                                                       
CONECT   56   55   57                                                       
CONECT   57   56   58                                                       
CONECT   58   57   59                                                       
CONECT   59   58                                                            
MASTER        0    0    0    0    0    0    0    0   59    0  116    0
END
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3D PDB for HMDB0286068 (PC(22:6(5Z,8E,10Z,13Z,15E,19Z)-2OH(7S, 17S)/16:1(9Z)))

COMPND    HMDB0286068
HETATM    1  C1  UNL     1       4.948  -3.218   0.214  1.00  0.00           C  
HETATM    2  C2  UNL     1       4.915  -4.513  -0.628  1.00  0.00           C  
HETATM    3  C3  UNL     1       4.343  -4.172  -1.946  1.00  0.00           C  
HETATM    4  C4  UNL     1       3.252  -4.726  -2.386  1.00  0.00           C  
HETATM    5  C5  UNL     1       2.478  -5.730  -1.653  1.00  0.00           C  
HETATM    6  C6  UNL     1       1.101  -5.084  -1.407  1.00  0.00           C  
HETATM    7  O1  UNL     1       0.554  -4.784  -2.635  1.00  0.00           O  
HETATM    8  C7  UNL     1       0.220  -6.032  -0.702  1.00  0.00           C  
HETATM    9  C8  UNL     1      -0.900  -5.701  -0.041  1.00  0.00           C  
HETATM   10  C9  UNL     1      -1.652  -6.765   0.603  1.00  0.00           C  
HETATM   11  C10 UNL     1      -2.734  -6.615   1.243  1.00  0.00           C  
HETATM   12  C11 UNL     1      -3.463  -5.350   1.475  1.00  0.00           C  
HETATM   13  C12 UNL     1      -3.596  -5.279   2.963  1.00  0.00           C  
HETATM   14  C13 UNL     1      -3.371  -4.270   3.710  1.00  0.00           C  
HETATM   15  C14 UNL     1      -2.945  -2.956   3.210  1.00  0.00           C  
HETATM   16  C15 UNL     1      -2.786  -2.022   4.091  1.00  0.00           C  
HETATM   17  C16 UNL     1      -2.377  -0.593   3.902  1.00  0.00           C  
HETATM   18  O2  UNL     1      -1.819  -0.262   2.738  1.00  0.00           O  
HETATM   19  C17 UNL     1      -3.527   0.234   4.387  1.00  0.00           C  
HETATM   20  C18 UNL     1      -4.114   1.153   3.722  1.00  0.00           C  
HETATM   21  C19 UNL     1      -3.865   1.659   2.389  1.00  0.00           C  
HETATM   22  C20 UNL     1      -3.726   3.184   2.507  1.00  0.00           C  
HETATM   23  C21 UNL     1      -3.450   3.887   1.243  1.00  0.00           C  
HETATM   24  C22 UNL     1      -2.134   3.691   0.619  1.00  0.00           C  
HETATM   25  O3  UNL     1      -1.165   3.374   1.383  1.00  0.00           O  
HETATM   26  O4  UNL     1      -1.954   3.850  -0.732  1.00  0.00           O  
HETATM   27  C23 UNL     1      -0.698   3.724  -1.314  1.00  0.00           C  
HETATM   28  C24 UNL     1      -0.781   3.639  -2.836  1.00  0.00           C  
HETATM   29  C25 UNL     1      -1.437   4.852  -3.428  1.00  0.00           C  
HETATM   30  O5  UNL     1      -0.708   5.955  -2.980  1.00  0.00           O  
HETATM   31  P1  UNL     1      -1.312   7.417  -3.579  1.00  0.00           P  
HETATM   32  O6  UNL     1      -1.074   7.544  -5.072  1.00  0.00           O  
HETATM   33  O7  UNL     1      -2.986   7.426  -3.297  1.00  0.00           O1-
HETATM   34  O8  UNL     1      -0.622   8.735  -2.813  1.00  0.00           O  
HETATM   35  C26 UNL     1       0.367   9.327  -3.564  1.00  0.00           C  
HETATM   36  C27 UNL     1       0.992  10.502  -2.845  1.00  0.00           C  
HETATM   37  N1  UNL     1       1.595  10.144  -1.591  1.00  0.00           N1+
HETATM   38  C28 UNL     1       2.391   8.935  -1.804  1.00  0.00           C  
HETATM   39  C29 UNL     1       2.474  11.239  -1.178  1.00  0.00           C  
HETATM   40  C30 UNL     1       0.632   9.977  -0.539  1.00  0.00           C  
HETATM   41  O9  UNL     1      -1.431   2.416  -3.155  1.00  0.00           O  
HETATM   42  C31 UNL     1      -0.795   1.422  -3.887  1.00  0.00           C  
HETATM   43  O10 UNL     1       0.344   1.624  -4.330  1.00  0.00           O  
HETATM   44  C32 UNL     1      -1.524   0.104  -4.102  1.00  0.00           C  
HETATM   45  C33 UNL     1      -1.142  -0.664  -2.803  1.00  0.00           C  
HETATM   46  C34 UNL     1       0.320  -0.870  -2.765  1.00  0.00           C  
HETATM   47  C35 UNL     1       0.774  -1.509  -1.452  1.00  0.00           C  
HETATM   48  C36 UNL     1       0.513  -0.599  -0.307  1.00  0.00           C  
HETATM   49  C37 UNL     1       1.008  -0.914   1.023  1.00  0.00           C  
HETATM   50  C38 UNL     1       0.627  -2.158   1.762  1.00  0.00           C  
HETATM   51  C39 UNL     1       1.262  -1.989   3.124  1.00  0.00           C  
HETATM   52  C40 UNL     1       2.067  -2.707   3.763  1.00  0.00           C  
HETATM   53  C41 UNL     1       2.641  -4.033   3.305  1.00  0.00           C  
HETATM   54  C42 UNL     1       2.300  -5.033   4.405  1.00  0.00           C  
HETATM   55  C43 UNL     1       2.770  -6.401   4.344  1.00  0.00           C  
HETATM   56  C44 UNL     1       2.369  -7.379   3.332  1.00  0.00           C  
HETATM   57  C45 UNL     1       2.657  -7.147   1.900  1.00  0.00           C  
HETATM   58  C46 UNL     1       2.139  -8.412   1.155  1.00  0.00           C  
HETATM   59  H1  UNL     1       5.441  -2.432  -0.360  1.00  0.00           H  
HETATM   60  H2  UNL     1       3.871  -2.907   0.363  1.00  0.00           H  
HETATM   61  H3  UNL     1       5.344  -3.420   1.211  1.00  0.00           H  
HETATM   62  H4  UNL     1       6.007  -4.778  -0.745  1.00  0.00           H  
HETATM   63  H5  UNL     1       4.392  -5.230  -0.024  1.00  0.00           H  
HETATM   64  H6  UNL     1       4.888  -3.408  -2.562  1.00  0.00           H  
HETATM   65  H7  UNL     1       2.858  -4.443  -3.392  1.00  0.00           H  
HETATM   66  H8  UNL     1       2.853  -6.099  -0.723  1.00  0.00           H  
HETATM   67  H9  UNL     1       2.277  -6.597  -2.371  1.00  0.00           H  
HETATM   68  H10 UNL     1       1.330  -4.187  -0.802  1.00  0.00           H  
HETATM   69  H11 UNL     1      -0.374  -4.479  -2.600  1.00  0.00           H  
HETATM   70  H12 UNL     1       0.474  -7.094  -0.717  1.00  0.00           H  
HETATM   71  H13 UNL     1      -1.158  -4.662  -0.037  1.00  0.00           H  
HETATM   72  H14 UNL     1      -1.264  -7.820   0.544  1.00  0.00           H  
HETATM   73  H15 UNL     1      -3.257  -7.499   1.717  1.00  0.00           H  
HETATM   74  H16 UNL     1      -2.914  -4.463   1.096  1.00  0.00           H  
HETATM   75  H17 UNL     1      -4.483  -5.447   1.062  1.00  0.00           H  
HETATM   76  H18 UNL     1      -3.932  -6.227   3.477  1.00  0.00           H  
HETATM   77  H19 UNL     1      -3.507  -4.407   4.799  1.00  0.00           H  
HETATM   78  H20 UNL     1      -2.766  -2.745   2.192  1.00  0.00           H  
HETATM   79  H21 UNL     1      -2.981  -2.284   5.162  1.00  0.00           H  
HETATM   80  H22 UNL     1      -1.595  -0.438   4.711  1.00  0.00           H  
HETATM   81  H23 UNL     1      -1.158   0.489   2.908  1.00  0.00           H  
HETATM   82  H24 UNL     1      -3.850  -0.031   5.444  1.00  0.00           H  
HETATM   83  H25 UNL     1      -4.971   1.642   4.289  1.00  0.00           H  
HETATM   84  H26 UNL     1      -4.778   1.548   1.708  1.00  0.00           H  
HETATM   85  H27 UNL     1      -3.036   1.325   1.809  1.00  0.00           H  
HETATM   86  H28 UNL     1      -2.869   3.417   3.214  1.00  0.00           H  
HETATM   87  H29 UNL     1      -4.606   3.640   3.003  1.00  0.00           H  
HETATM   88  H30 UNL     1      -4.261   3.660   0.474  1.00  0.00           H  
HETATM   89  H31 UNL     1      -3.561   5.011   1.363  1.00  0.00           H  
HETATM   90  H32 UNL     1      -0.095   4.618  -1.078  1.00  0.00           H  
HETATM   91  H33 UNL     1      -0.229   2.790  -0.945  1.00  0.00           H  
HETATM   92  H34 UNL     1       0.240   3.595  -3.231  1.00  0.00           H  
HETATM   93  H35 UNL     1      -2.523   4.943  -3.183  1.00  0.00           H  
HETATM   94  H36 UNL     1      -1.392   4.852  -4.541  1.00  0.00           H  
HETATM   95  H37 UNL     1       0.006   9.703  -4.554  1.00  0.00           H  
HETATM   96  H38 UNL     1       1.150   8.576  -3.776  1.00  0.00           H  
HETATM   97  H39 UNL     1       0.287  11.343  -2.694  1.00  0.00           H  
HETATM   98  H40 UNL     1       1.826  10.915  -3.487  1.00  0.00           H  
HETATM   99  H41 UNL     1       2.914   8.990  -2.775  1.00  0.00           H  
HETATM  100  H42 UNL     1       1.773   8.019  -1.815  1.00  0.00           H  
HETATM  101  H43 UNL     1       3.111   8.820  -0.958  1.00  0.00           H  
HETATM  102  H44 UNL     1       1.875  12.023  -0.713  1.00  0.00           H  
HETATM  103  H45 UNL     1       3.126  11.583  -1.997  1.00  0.00           H  
HETATM  104  H46 UNL     1       3.190  10.874  -0.382  1.00  0.00           H  
HETATM  105  H47 UNL     1       1.059  10.170   0.475  1.00  0.00           H  
HETATM  106  H48 UNL     1       0.256   8.955  -0.545  1.00  0.00           H  
HETATM  107  H49 UNL     1      -0.147  10.757  -0.677  1.00  0.00           H  
HETATM  108  H50 UNL     1      -1.082  -0.402  -4.941  1.00  0.00           H  
HETATM  109  H51 UNL     1      -2.591   0.204  -4.146  1.00  0.00           H  
HETATM  110  H52 UNL     1      -1.450   0.029  -2.001  1.00  0.00           H  
HETATM  111  H53 UNL     1      -1.671  -1.624  -2.758  1.00  0.00           H  
HETATM  112  H54 UNL     1       0.929   0.069  -2.850  1.00  0.00           H  
HETATM  113  H55 UNL     1       0.695  -1.542  -3.585  1.00  0.00           H  
HETATM  114  H56 UNL     1       1.785  -1.889  -1.463  1.00  0.00           H  
HETATM  115  H57 UNL     1       0.080  -2.405  -1.270  1.00  0.00           H  
HETATM  116  H58 UNL     1      -0.612  -0.472  -0.227  1.00  0.00           H  
HETATM  117  H59 UNL     1       0.915   0.411  -0.605  1.00  0.00           H  
HETATM  118  H60 UNL     1       0.739  -0.056   1.709  1.00  0.00           H  
HETATM  119  H61 UNL     1       2.158  -0.860   0.980  1.00  0.00           H  
HETATM  120  H62 UNL     1      -0.443  -2.364   1.798  1.00  0.00           H  
HETATM  121  H63 UNL     1       1.084  -3.021   1.231  1.00  0.00           H  
HETATM  122  H64 UNL     1       0.931  -1.023   3.642  1.00  0.00           H  
HETATM  123  H65 UNL     1       2.439  -2.387   4.780  1.00  0.00           H  
HETATM  124  H66 UNL     1       3.735  -3.909   3.311  1.00  0.00           H  
HETATM  125  H67 UNL     1       2.191  -4.234   2.347  1.00  0.00           H  
HETATM  126  H68 UNL     1       1.170  -4.942   4.497  1.00  0.00           H  
HETATM  127  H69 UNL     1       2.656  -4.590   5.405  1.00  0.00           H  
HETATM  128  H70 UNL     1       2.717  -6.897   5.388  1.00  0.00           H  
HETATM  129  H71 UNL     1       3.929  -6.327   4.238  1.00  0.00           H  
HETATM  130  H72 UNL     1       1.256  -7.584   3.480  1.00  0.00           H  
HETATM  131  H73 UNL     1       2.817  -8.401   3.604  1.00  0.00           H  
HETATM  132  H74 UNL     1       3.723  -7.118   1.676  1.00  0.00           H  
HETATM  133  H75 UNL     1       2.067  -6.329   1.494  1.00  0.00           H  
HETATM  134  H76 UNL     1       1.026  -8.375   1.331  1.00  0.00           H  
HETATM  135  H77 UNL     1       2.552  -9.282   1.681  1.00  0.00           H  
HETATM  136  H78 UNL     1       2.345  -8.363   0.088  1.00  0.00           H  
CONECT    1    2   59   60   61
CONECT    2    3   62   63
CONECT    3    4    4   64
CONECT    4    5   65
CONECT    5    6   66   67
CONECT    6    7    8   68
CONECT    7   69
CONECT    8    9    9   70
CONECT    9   10   71
CONECT   10   11   11   72
CONECT   11   12   73
CONECT   12   13   74   75
CONECT   13   14   14   76
CONECT   14   15   77
CONECT   15   16   16   78
CONECT   16   17   79
CONECT   17   18   19   80
CONECT   18   81
CONECT   19   20   20   82
CONECT   20   21   83
CONECT   21   22   84   85
CONECT   22   23   86   87
CONECT   23   24   88   89
CONECT   24   25   25   26
CONECT   26   27
CONECT   27   28   90   91
CONECT   28   29   41   92
CONECT   29   30   93   94
CONECT   30   31
CONECT   31   32   32   33   34
CONECT   34   35
CONECT   35   36   95   96
CONECT   36   37   97   98
CONECT   37   38   39   40
CONECT   38   99  100  101
CONECT   39  102  103  104
CONECT   40  105  106  107
CONECT   41   42
CONECT   42   43   43   44
CONECT   44   45  108  109
CONECT   45   46  110  111
CONECT   46   47  112  113
CONECT   47   48  114  115
CONECT   48   49  116  117
CONECT   49   50  118  119
CONECT   50   51  120  121
CONECT   51   52   52  122
CONECT   52   53  123
CONECT   53   54  124  125
CONECT   54   55  126  127
CONECT   55   56  128  129
CONECT   56   57  130  131
CONECT   57   58  132  133
CONECT   58  134  135  136
END
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SMILES for HMDB0286068 (PC(22:6(5Z,8E,10Z,13Z,15E,19Z)-2OH(7S, 17S)/16:1(9Z)))

[H][C@@](COC(=O)CCC\C=C/[C@H](O)\C=C\C=C/C\C=C/C=C/[C@H](O)C\C=C/CC)(COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCC\C=C/CCCCCC
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INCHI for HMDB0286068 (PC(22:6(5Z,8E,10Z,13Z,15E,19Z)-2OH(7S, 17S)/16:1(9Z)))

InChI=1S/C46H78NO10P/c1-6-8-10-11-12-13-14-15-16-17-21-24-30-37-46(51)57-44(41-56-58(52,53)55-39-38-47(3,4)5)40-54-45(50)36-31-25-29-35-43(49)34-28-23-20-18-19-22-27-33-42(48)32-26-9-7-2/h9,13-14,19-20,22-23,26-29,33-35,42-44,48-49H,6-8,10-12,15-18,21,24-25,30-32,36-41H2,1-5H3/b14-13-,22-19-,23-20-,26-9-,33-27+,34-28+,35-29-/t42-,43-,44-/m1/s1
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View in JSmolView Stereo Labels
SynonymsNot Available
Chemical FormulaC46H78NO10P
Average Molecular Weight836.101
Monoisotopic Molecular Weight835.536334714
IUPAC Name(2-{[(2R)-3-{[(5Z,7S,8E,10Z,13Z,15E,17R,19Z)-7,17-dihydroxydocosa-5,8,10,13,15,19-hexaenoyl]oxy}-2-[(9Z)-hexadec-9-enoyloxy]propyl phosphono]oxy}ethyl)trimethylazanium
Traditional Name(2-{[(2R)-3-{[(5Z,7S,8E,10Z,13Z,15E,17R,19Z)-7,17-dihydroxydocosa-5,8,10,13,15,19-hexaenoyl]oxy}-2-[(9Z)-hexadec-9-enoyloxy]propyl phosphono]oxy}ethyl)trimethylazanium
CAS Registry NumberNot Available
SMILES
[H][C@@](COC(=O)CCC\C=C/[C@H](O)\C=C\C=C/C\C=C/C=C/[C@H](O)C\C=C/CC)(COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCC\C=C/CCCCCC
InChI Identifier
InChI=1S/C46H78NO10P/c1-6-8-10-11-12-13-14-15-16-17-21-24-30-37-46(51)57-44(41-56-58(52,53)55-39-38-47(3,4)5)40-54-45(50)36-31-25-29-35-43(49)34-28-23-20-18-19-22-27-33-42(48)32-26-9-7-2/h9,13-14,19-20,22-23,26-29,33-35,42-44,48-49H,6-8,10-12,15-18,21,24-25,30-32,36-41H2,1-5H3/b14-13-,22-19-,23-20-,26-9-,33-27+,34-28+,35-29-/t42-,43-,44-/m1/s1
InChI KeyYCWGXTUNDQUYOG-DNOGKAJXSA-N
Chemical Taxonomy
ClassificationNot classified
Ontology
Physiological effect
Health effect
Disposition
Biological location
Process
Naturally occurring process
Role
Biological roleIndustrial application
Physical Properties
StateNot Available
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
logP4.5ALOGPS
logP5.94ChemAxon
logS-7.2ALOGPS
pKa (Strongest Acidic)1.86ChemAxon
pKa (Strongest Basic)-1.4ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count6ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area151.65 ŲChemAxon
Rotatable Bond Count39ChemAxon
Refractivity254.16 m³·mol⁻¹ChemAxon
Polarizability96.63 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
AllCCS[M+H]+295.6632859911
AllCCS[M+H-H2O]+295.47932859911
AllCCS[M+Na]+295.83732859911
AllCCS[M+NH4]+295.80132859911
AllCCS[M-H]-287.29132859911
AllCCS[M+Na-2H]-292.71832859911
AllCCS[M+HCOO]-298.65432859911
DeepCCS[M+H]+278.37530932474
DeepCCS[M-H]-276.0530932474
DeepCCS[M-2H]-309.15130932474
DeepCCS[M+Na]+284.11630932474

Predicted Kovats Retention Indices

Not Available
Spectra

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - PC(22:6(5Z,8E,10Z,13Z,15E,19Z)-2OH(7S, 17S)/16:1(9Z)) 10V, Negative-QTOFsplash10-00di-0000000090-769a7f33d9f1bda1e30a2021-10-19Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - PC(22:6(5Z,8E,10Z,13Z,15E,19Z)-2OH(7S, 17S)/16:1(9Z)) 20V, Negative-QTOFsplash10-00di-0011000090-341025564d4fbd01a7232021-10-19Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - PC(22:6(5Z,8E,10Z,13Z,15E,19Z)-2OH(7S, 17S)/16:1(9Z)) 40V, Negative-QTOFsplash10-14vi-0099000090-85cb1eb57ce6cd638c942021-10-19Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - PC(22:6(5Z,8E,10Z,13Z,15E,19Z)-2OH(7S, 17S)/16:1(9Z)) 10V, Positive-QTOFsplash10-000i-0000000090-0256ddddd5546773719f2021-10-19Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - PC(22:6(5Z,8E,10Z,13Z,15E,19Z)-2OH(7S, 17S)/16:1(9Z)) 20V, Positive-QTOFsplash10-0019-0600000090-1197cbfb14c73fdb38c92021-10-19Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - PC(22:6(5Z,8E,10Z,13Z,15E,19Z)-2OH(7S, 17S)/16:1(9Z)) 40V, Positive-QTOFsplash10-001i-1900212120-5ba4f80d4e1a523c66d42021-10-19Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - PC(22:6(5Z,8E,10Z,13Z,15E,19Z)-2OH(7S, 17S)/16:1(9Z)) 10V, Positive-QTOFsplash10-0006-0000000090-f6e9be8cd5bf40b920592021-10-19Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - PC(22:6(5Z,8E,10Z,13Z,15E,19Z)-2OH(7S, 17S)/16:1(9Z)) 20V, Positive-QTOFsplash10-0006-0000000190-abbce2306520fa21331b2021-10-19Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - PC(22:6(5Z,8E,10Z,13Z,15E,19Z)-2OH(7S, 17S)/16:1(9Z)) 40V, Positive-QTOFsplash10-0a59-0100359110-9ecd33eb4ed271c756572021-10-19Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - PC(22:6(5Z,8E,10Z,13Z,15E,19Z)-2OH(7S, 17S)/16:1(9Z)) 10V, Positive-QTOFsplash10-0a4i-0000000090-efe060e0c4d7ac9c7c752021-10-19Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - PC(22:6(5Z,8E,10Z,13Z,15E,19Z)-2OH(7S, 17S)/16:1(9Z)) 20V, Positive-QTOFsplash10-0a4i-0000000190-d81d2901139be960c9192021-10-19Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - PC(22:6(5Z,8E,10Z,13Z,15E,19Z)-2OH(7S, 17S)/16:1(9Z)) 40V, Positive-QTOFsplash10-002b-0600229110-79e3e60c4efdfd66fa3e2021-10-19Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
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 CompoundNot Available
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 References
  1. Hajeyah AA, Griffiths WJ, Wang Y, Finch AJ, O'Donnell VB: The Biosynthesis of Enzymatically Oxidized Lipids. Front Endocrinol (Lausanne). 2020 Nov 19;11:591819. doi: 10.3389/fendo.2020.591819. eCollection 2020. [PubMed:33329396 ]

Only showing the first 10 proteins. There are 78 proteins in total.

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Enzymes

Enzyme Details
1. Acyl-protein thioesterase 1
General function:
Involved in hydrolase activity
Specific function:
Hydrolyzes fatty acids from S-acylated cysteine residues in proteins such as trimeric G alpha proteins or HRAS. Has depalmitoylating activity and also low lysophospholipase activity.
Gene Name:
LYPLA1
Uniprot ID:
O75608
Molecular weight:
24669.355
Enzyme Details
2. Group XV phospholipase A2
General function:
Involved in phosphatidylcholine-sterol O-acyltransferase activity
Specific function:
Has transacylase and calcium-independent phospholipase A2 activity. Catalyzes the formation of 1-O-acyl-N-acetylsphingosine and the concomitant release of a lyso-phospholipid (By similarity). May have weak lysophospholipase activity.
Gene Name:
PLA2G15
Uniprot ID:
Q8NCC3
Molecular weight:
Not Available
Enzyme Details
3. Calcium-dependent phospholipase A2
General function:
Involved in phospholipase A2 activity
Specific function:
PA2 catalyzes the calcium-dependent hydrolysis of the 2-acyl groups in 3-sn-phosphoglycerides. This isozyme hydrolyzes more efficiently L-alpha-1-palmitoyl-2-oleoyl phosphatidylcholine than L-alpha-1-palmitoyl-2-arachidonyl phosphatidylcholine, L-alpha-1-palmitoyl-2-arachidonyl phosphatidylethanolamine, or L-alpha-1-stearoyl-2-arachidonyl phosphatidylinositol. May be involved in the production of lung surfactant, the remodeling or regulation of cardiac muscle.
Gene Name:
PLA2G5
Uniprot ID:
P39877
Molecular weight:
15674.065
Enzyme Details
4. Group IIF secretory phospholipase A2
General function:
Involved in phospholipase A2 activity
Specific function:
PA2 catalyzes the calcium-dependent hydrolysis of the 2-acyl groups in 3-sn-phosphoglycerides. Hydrolyzes phosphatidylglycerol versus phosphatidylcholine with a 15-fold preference.
Gene Name:
PLA2G2F
Uniprot ID:
Q9BZM2
Molecular weight:
23256.29
Enzyme Details
5. Cytosolic phospholipase A2
General function:
Involved in metabolic process
Specific function:
Selectively hydrolyzes arachidonyl phospholipids in the sn-2 position releasing arachidonic acid. Together with its lysophospholipid activity, it is implicated in the initiation of the inflammatory response.
Gene Name:
PLA2G4A
Uniprot ID:
P47712
Molecular weight:
85210.19
Enzyme Details
6. Phospholipase A2
General function:
Involved in phospholipase A2 activity
Specific function:
PA2 catalyzes the calcium-dependent hydrolysis of the 2-acyl groups in 3-sn-phosphoglycerides.
Gene Name:
PLA2G1B
Uniprot ID:
P04054
Molecular weight:
16359.535
Enzyme Details
7. Group XIIB secretory phospholipase A2-like protein
General function:
Involved in phospholipase A2 activity
Specific function:
Not known; does not seem to have catalytic activity.
Gene Name:
PLA2G12B
Uniprot ID:
Q9BX93
Molecular weight:
Not Available
Enzyme Details
8. Group 10 secretory phospholipase A2
General function:
Involved in phospholipase A2 activity
Specific function:
PA2 catalyzes the calcium-dependent hydrolysis of the 2-acyl groups in 3-sn-phosphoglycerides. Has a powerful potency for releasing arachidonic acid from cell membrane phospholipids. Prefers phosphatidylethanolamine and phosphatidylcholine liposomes to those of phosphatidylserine.
Gene Name:
PLA2G10
Uniprot ID:
O15496
Molecular weight:
18153.04
Enzyme Details
9. Group IIE secretory phospholipase A2
General function:
Involved in phospholipase A2 activity
Specific function:
PA2 catalyzes the calcium-dependent hydrolysis of the 2-acyl groups in 3-sn-phosphoglycerides. Has a preference for arachidonic-containing phospholipids.
Gene Name:
PLA2G2E
Uniprot ID:
Q9NZK7
Molecular weight:
15988.525
Enzyme Details
10. Acyl-protein thioesterase 2
General function:
Involved in hydrolase activity
Specific function:
May hydrolyze fatty acids from S-acylated cysteine residues in proteins such as trimeric G alpha proteins or HRAS. Has lysophospholipase activity (By similarity). Deacylates GAP43.
Gene Name:
LYPLA2
Uniprot ID:
O95372
Molecular weight:
24736.71

Transporters

Enzyme Details
1. Multidrug resistance protein 3
General function:
Involved in ATP binding
Specific function:
Mediates ATP-dependent export of organic anions and drugs from the cytoplasm. Hydrolyzes ATP with low efficiency. Human MDR3 is not capable of conferring drug resistance. Mediates the translocation of phosphatidylcholine across the canalicular membrane of the hepatocyte
Gene Name:
ABCB4
Uniprot ID:
P21439
Molecular weight:
141521.8

Only showing the first 10 proteins. There are 78 proteins in total.

Show all enzymes and transporters