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Showing metabocard for PC(P-18:1(9Z)/20:4(5Z,8Z,11Z,13E)+=O(15)) (HMDB0289785)

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enzymes (71)transporters (1) Show 72 proteins
Record Information
Version5.0
StatusPredicted
Creation Date2021-09-14 16:24:22 UTC
Update Date2022-11-30 20:06:52 UTC
HMDB IDHMDB0289785
Secondary Accession NumbersNone
Metabolite Identification
Common NamePC(P-18:1(9Z)/20:4(5Z,8Z,11Z,13E)+=O(15))
DescriptionPC(P-18:1(9Z)/20:4(5Z,8Z,11Z,13E)+=O(15)) 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(P-18:1(9Z)/20:4(5Z,8Z,11Z,13E)+=O(15)), in particular, consists of one chain of one 1Z,9Z-octadecadienyl at the C-1 position and one chain of 15-oxo-eicosatetraenoyl 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
Thumb
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0289785 (PC(P-18:1(9Z)/20:4(5Z,8Z,11Z,13E)+=O(15)))

PC(P-18:1(9Z)/20:4(5Z,8Z,11Z,13E)+=O(15))
  Mrv1652309142118242D          

 57 56  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
   -5.2262    0.3564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9403    0.7695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -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
   -8.0827    0.3564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -9.5109    0.3564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2250    0.7695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  -11.7641    0.3564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4782    0.7695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.1923    0.3564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.9065    0.7695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.6206    0.3564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  -13.1256   -1.1965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.8397   -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 36  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
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 36 37  2  0  0  0  0
 36 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  2  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  2  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  2  0  0  0  0
 48 49  1  0  0  0  0
 49 50  2  0  0  0  0
 50 51  1  0  0  0  0
 51 52  2  0  0  0  0
 51 53  1  0  0  0  0
 53 54  1  0  0  0  0
 54 55  1  0  0  0  0
 55 56  1  0  0  0  0
 56 57  1  0  0  0  0
M  CHG  2   5  -1  14   1
M  END
Download

3D MOL for HMDB0289785 (PC(P-18:1(9Z)/20:4(5Z,8Z,11Z,13E)+=O(15)))

HMDB0289785
     RDKit          3D
PC(P-18:1(9Z)/20:4(5Z,8Z,11Z,13E)+=O(15))
136135  0  0  0  0  0  0  0  0999 V2000
   -4.5694    8.8627    4.0934 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3618    8.0527    5.3384 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3248    6.9339    5.5350 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3302    5.8973    4.4609 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9701    5.2408    4.3006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1171    4.1936    3.2226 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8048    3.5366    2.9737 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1988    2.8803    4.2145 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9558    2.2764    3.8104 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7051    0.9945    3.9578 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5911    0.0454    4.5241 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9626   -1.1084    3.6695 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6586   -0.9060    2.3841 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9788   -0.2027    1.2827 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6800   -0.8857    0.8504 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0566   -0.2286   -0.3442 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8755   -0.3635   -1.5823 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8487   -1.1951   -1.6448 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7254   -1.4695   -2.6883 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6597   -2.7322   -3.3552 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4082   -2.9939   -4.0846 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5354   -2.1682   -5.4438 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6739   -0.8701   -4.9999 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7951    0.2586   -6.2289 P   0  0  0  0  0  5  0  0  0  0  0  0
   -3.1163    0.0931   -6.9213 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4797    0.0913   -7.3138 O   0  0  0  0  0  1  0  0  0  0  0  0
   -1.6956    1.8059   -5.5083 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.2387    3.4367   -4.5207 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6404    4.5460   -5.3309 N   0  0  0  0  0  4  0  0  0  0  0  0
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    0.4760    5.4432   -5.6123 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.1301   -6.2770   -5.2248 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4256   -6.7398   -5.7266 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6298   -6.6472   -4.8216 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4804   -7.3168   -3.5229 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6550   -6.7055   -2.3749 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0318   -5.2748   -2.2940 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3079   -5.0964   -1.5419 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3541   -4.3377   -0.4932 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1866   -3.5744    0.0745 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5789   -2.1432   -0.0134 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6350   -1.3694    1.0282 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3191   -1.8362    2.3555 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3809   -1.0227    3.4090 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0897   -1.3743    4.7803 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1828   -0.3949    5.6182 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7145   -2.6556    5.3224 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6393   -3.7704    5.3453 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9104   -3.8816    6.0390 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0644   -3.0352    5.7698 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9688   -1.5985    6.0873 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4104    9.5886    4.1973 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6214    8.2524    3.1834 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6607    9.5154    3.9847 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.4118    8.7556    6.2120 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3555    7.3213    5.6949 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0373    6.4089    6.4886 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5688    6.3228    3.4540 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0692    5.0999    4.6569 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6565    4.7658    5.2752 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2173    5.9962    4.0641 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4428    4.7754    2.3051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9147    3.4753    3.4479 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0736    4.2712    2.5329 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9457    2.7733    2.1644 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.2882    0.6408    3.6100 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.0165   -1.7188    3.3943 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5236   -1.8963    4.2716 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9674   -1.9295    2.0195 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6447   -0.3703    2.5490 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6919   -0.0576    0.4515 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6630    0.8341    1.5498 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7838   -1.9843    0.7603 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0270   -0.7528    1.7196 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9242   -0.7154   -0.5222 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1062    0.8331   -0.1804 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6411    0.2492   -2.4285 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0610   -1.8201   -0.7525 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.5345   -2.6976   -4.0715 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.0338   -5.6329   -4.8114 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2084   -8.3875   -3.4476 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5293   -7.2315   -1.4101 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2325   -4.7895   -3.2734 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1877   -4.7177   -1.8674 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1672   -5.6254   -1.9170 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.1504   -3.9502    1.1429 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2290   -3.7838   -0.3539 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8369   -1.7184   -1.0025 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.8054   -4.1433    4.2512 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.2722   -4.9940    5.9679 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.8103   -0.9508    5.2130 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0022   -1.2605    6.4743 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
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 55132  1  0
 55133  1  0
 56134  1  0
 56135  1  0
 56136  1  0
M  CHG  2  26  -1  30   1
M  END
Download

3D SDF for HMDB0289785 (PC(P-18:1(9Z)/20:4(5Z,8Z,11Z,13E)+=O(15)))

PC(P-18:1(9Z)/20:4(5Z,8Z,11Z,13E)+=O(15))
  Mrv1652309142118242D          

 57 56  0  0  1  0            999 V2000
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   -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
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   -5.9403    0.7695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6544    0.3564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  -10.2250    0.7695    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
  -11.7641    0.3564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4782    0.7695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.1923    0.3564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.9065    0.7695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.6206    0.3564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.3347    0.7695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.0489    0.3564    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
   -3.5095   -1.9679    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  -10.8724   -1.1965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  -17.4104   -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
  3  2  1  0  0  0  0
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 10 36  1  0  0  0  0
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 11  3  1  0  0  0  0
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 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
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 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 36 37  2  0  0  0  0
 36 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  2  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  2  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  2  0  0  0  0
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 49 50  2  0  0  0  0
 50 51  1  0  0  0  0
 51 52  2  0  0  0  0
 51 53  1  0  0  0  0
 53 54  1  0  0  0  0
 54 55  1  0  0  0  0
 55 56  1  0  0  0  0
 56 57  1  0  0  0  0
M  CHG  2   5  -1  14   1
M  END
> <DATABASE_ID>
HMDB0289785

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C46H80NO8P/c1-6-8-10-11-12-13-14-15-16-17-18-22-25-28-31-35-40-52-42-45(43-54-56(50,51)53-41-39-47(3,4)5)55-46(49)38-34-30-27-24-21-19-20-23-26-29-33-37-44(48)36-32-9-7-2/h15-16,19-20,24,26-27,29,33,35,37,40,45H,6-14,17-18,21-23,25,28,30-32,34,36,38-39,41-43H2,1-5H3/b16-15-,20-19-,27-24-,29-26-,37-33+,40-35+/t45-/m1/s1

> <INCHI_KEY>
ODEPSPVHOINZEC-CHBWTXOBSA-N

> <FORMULA>
C46H80NO8P

> <MOLECULAR_WEIGHT>
806.119

> <EXACT_MASS>
805.562155538

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
136

> <JCHEM_AVERAGE_POLARIZABILITY>
97.8571994385223

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
trimethyl(2-{[(2R)-3-[(1E,9Z)-octadeca-1,9-dien-1-yloxy]-2-{[(5Z,8Z,11Z,13E)-15-oxoicosa-5,8,11,13-tetraenoyl]oxy}propyl phosphono]oxy}ethyl)azanium

> <ALOGPS_LOGP>
5.73

> <JCHEM_LOGP>
8.544902147861588

> <ALOGPS_LOGS>
-7.40

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8550576417223006

> <JCHEM_PKA_STRONGEST_BASIC>
-4.353144009827583

> <JCHEM_POLAR_SURFACE_AREA>
111.19

> <JCHEM_REFRACTIVITY>
250.0107000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
40

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.41e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
trimethyl(2-{[(2R)-3-[(1E,9Z)-octadeca-1,9-dien-1-yloxy]-2-{[(5Z,8Z,11Z,13E)-15-oxoicosa-5,8,11,13-tetraenoyl]oxy}propyl phosphono]oxy}ethyl)azanium

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0289785 (PC(P-18:1(9Z)/20:4(5Z,8Z,11Z,13E)+=O(15)))

HMDB0289785
     RDKit          3D
PC(P-18:1(9Z)/20:4(5Z,8Z,11Z,13E)+=O(15))
136135  0  0  0  0  0  0  0  0999 V2000
   -4.5694    8.8627    4.0934 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3618    8.0527    5.3384 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3248    6.9339    5.5350 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3302    5.8973    4.4609 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9701    5.2408    4.3006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1171    4.1936    3.2226 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8048    3.5366    2.9737 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1988    2.8803    4.2145 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9558    2.2764    3.8104 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  CHG  2  26  -1  30   1
M  END
Download

PDB for HMDB0289785 (PC(P-18:1(9Z)/20:4(5Z,8Z,11Z,13E)+=O(15)))

HEADER    PROTEIN                                 14-SEP-21   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: PC(P-18:1(9Z)/20:4(5Z,8Z,11Z,13E)+=O(15))         
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   32  C   UNK     0     -27.292   0.665   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0     -28.625   1.436   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0     -29.958   0.665   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0     -31.291   1.436   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -6.551  -2.233   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0      -6.551  -3.673   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0      -7.884  -1.462   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      -9.217  -2.233   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0     -10.550  -1.462   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0     -11.883  -2.233   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0     -13.423  -2.233   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0     -14.756  -1.462   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0     -16.089  -2.233   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0     -17.629  -2.233   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0     -18.962  -1.462   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0     -20.295  -2.233   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0     -21.835  -2.233   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0     -23.168  -1.462   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0     -24.501  -2.233   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0     -25.834  -1.462   0.000  0.00  0.00           C+0
HETATM   52  O   UNK     0     -25.834  -0.022   0.000  0.00  0.00           O+0
HETATM   53  C   UNK     0     -27.167  -2.233   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0     -28.500  -1.462   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0     -29.833  -2.233   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0     -31.166  -1.462   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0     -32.499  -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   36                                                       
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                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34                                                            
CONECT   36   10   37   38                                                  
CONECT   37   36                                                            
CONECT   38   36   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   53                                                  
CONECT   52   51                                                            
CONECT   53   51   54                                                       
CONECT   54   53   55                                                       
CONECT   55   54   56                                                       
CONECT   56   55   57                                                       
CONECT   57   56                                                            
MASTER        0    0    0    0    0    0    0    0   57    0  112    0
END
Download

3D PDB for HMDB0289785 (PC(P-18:1(9Z)/20:4(5Z,8Z,11Z,13E)+=O(15)))

COMPND    HMDB0289785
HETATM    1  C1  UNL     1      -4.569   8.863   4.093  1.00  0.00           C  
HETATM    2  C2  UNL     1      -4.362   8.053   5.338  1.00  0.00           C  
HETATM    3  C3  UNL     1      -5.325   6.934   5.535  1.00  0.00           C  
HETATM    4  C4  UNL     1      -5.330   5.897   4.461  1.00  0.00           C  
HETATM    5  C5  UNL     1      -3.970   5.241   4.301  1.00  0.00           C  
HETATM    6  C6  UNL     1      -4.117   4.194   3.223  1.00  0.00           C  
HETATM    7  C7  UNL     1      -2.805   3.537   2.974  1.00  0.00           C  
HETATM    8  C8  UNL     1      -2.199   2.880   4.215  1.00  0.00           C  
HETATM    9  C9  UNL     1      -0.956   2.276   3.810  1.00  0.00           C  
HETATM   10  C10 UNL     1      -0.705   0.994   3.958  1.00  0.00           C  
HETATM   11  C11 UNL     1      -1.591   0.045   4.524  1.00  0.00           C  
HETATM   12  C12 UNL     1      -1.963  -1.108   3.669  1.00  0.00           C  
HETATM   13  C13 UNL     1      -2.659  -0.906   2.384  1.00  0.00           C  
HETATM   14  C14 UNL     1      -1.979  -0.203   1.283  1.00  0.00           C  
HETATM   15  C15 UNL     1      -0.680  -0.886   0.850  1.00  0.00           C  
HETATM   16  C16 UNL     1      -0.057  -0.229  -0.344  1.00  0.00           C  
HETATM   17  C17 UNL     1      -0.875  -0.364  -1.582  1.00  0.00           C  
HETATM   18  C18 UNL     1      -1.849  -1.195  -1.645  1.00  0.00           C  
HETATM   19  O1  UNL     1      -2.725  -1.470  -2.688  1.00  0.00           O  
HETATM   20  C19 UNL     1      -2.660  -2.732  -3.355  1.00  0.00           C  
HETATM   21  C20 UNL     1      -1.408  -2.994  -4.085  1.00  0.00           C  
HETATM   22  C21 UNL     1      -1.535  -2.168  -5.444  1.00  0.00           C  
HETATM   23  O2  UNL     1      -1.674  -0.870  -5.000  1.00  0.00           O  
HETATM   24  P1  UNL     1      -1.795   0.259  -6.229  1.00  0.00           P  
HETATM   25  O3  UNL     1      -3.116   0.093  -6.921  1.00  0.00           O  
HETATM   26  O4  UNL     1      -0.480   0.091  -7.314  1.00  0.00           O1-
HETATM   27  O5  UNL     1      -1.696   1.806  -5.508  1.00  0.00           O  
HETATM   28  C22 UNL     1      -0.386   2.090  -5.155  1.00  0.00           C  
HETATM   29  C23 UNL     1      -0.239   3.437  -4.521  1.00  0.00           C  
HETATM   30  N1  UNL     1      -0.640   4.546  -5.331  1.00  0.00           N1+
HETATM   31  C24 UNL     1      -1.604   5.359  -4.579  1.00  0.00           C  
HETATM   32  C25 UNL     1       0.476   5.443  -5.612  1.00  0.00           C  
HETATM   33  C26 UNL     1      -1.314   4.137  -6.529  1.00  0.00           C  
HETATM   34  O6  UNL     1      -1.267  -4.291  -4.586  1.00  0.00           O  
HETATM   35  C27 UNL     1      -0.025  -4.911  -4.759  1.00  0.00           C  
HETATM   36  O7  UNL     1       0.937  -4.197  -4.479  1.00  0.00           O  
HETATM   37  C28 UNL     1       0.130  -6.277  -5.225  1.00  0.00           C  
HETATM   38  C29 UNL     1       1.426  -6.740  -5.727  1.00  0.00           C  
HETATM   39  C30 UNL     1       2.630  -6.647  -4.822  1.00  0.00           C  
HETATM   40  C31 UNL     1       2.480  -7.317  -3.523  1.00  0.00           C  
HETATM   41  C32 UNL     1       2.655  -6.705  -2.375  1.00  0.00           C  
HETATM   42  C33 UNL     1       3.032  -5.275  -2.294  1.00  0.00           C  
HETATM   43  C34 UNL     1       4.308  -5.096  -1.542  1.00  0.00           C  
HETATM   44  C35 UNL     1       4.354  -4.338  -0.493  1.00  0.00           C  
HETATM   45  C36 UNL     1       3.187  -3.574   0.075  1.00  0.00           C  
HETATM   46  C37 UNL     1       3.579  -2.143  -0.013  1.00  0.00           C  
HETATM   47  C38 UNL     1       3.635  -1.369   1.028  1.00  0.00           C  
HETATM   48  C39 UNL     1       3.319  -1.836   2.355  1.00  0.00           C  
HETATM   49  C40 UNL     1       3.381  -1.023   3.409  1.00  0.00           C  
HETATM   50  C41 UNL     1       3.090  -1.374   4.780  1.00  0.00           C  
HETATM   51  O8  UNL     1       3.183  -0.395   5.618  1.00  0.00           O  
HETATM   52  C42 UNL     1       2.715  -2.656   5.322  1.00  0.00           C  
HETATM   53  C43 UNL     1       3.639  -3.770   5.345  1.00  0.00           C  
HETATM   54  C44 UNL     1       4.910  -3.882   6.039  1.00  0.00           C  
HETATM   55  C45 UNL     1       6.064  -3.035   5.770  1.00  0.00           C  
HETATM   56  C46 UNL     1       5.969  -1.598   6.087  1.00  0.00           C  
HETATM   57  H1  UNL     1      -5.410   9.589   4.197  1.00  0.00           H  
HETATM   58  H2  UNL     1      -4.621   8.252   3.183  1.00  0.00           H  
HETATM   59  H3  UNL     1      -3.661   9.515   3.985  1.00  0.00           H  
HETATM   60  H4  UNL     1      -3.311   7.665   5.302  1.00  0.00           H  
HETATM   61  H5  UNL     1      -4.412   8.756   6.212  1.00  0.00           H  
HETATM   62  H6  UNL     1      -6.355   7.321   5.695  1.00  0.00           H  
HETATM   63  H7  UNL     1      -5.037   6.409   6.489  1.00  0.00           H  
HETATM   64  H8  UNL     1      -5.569   6.323   3.454  1.00  0.00           H  
HETATM   65  H9  UNL     1      -6.069   5.100   4.657  1.00  0.00           H  
HETATM   66  H10 UNL     1      -3.657   4.766   5.275  1.00  0.00           H  
HETATM   67  H11 UNL     1      -3.217   5.996   4.064  1.00  0.00           H  
HETATM   68  H12 UNL     1      -4.443   4.775   2.305  1.00  0.00           H  
HETATM   69  H13 UNL     1      -4.915   3.475   3.448  1.00  0.00           H  
HETATM   70  H14 UNL     1      -2.074   4.271   2.533  1.00  0.00           H  
HETATM   71  H15 UNL     1      -2.946   2.773   2.164  1.00  0.00           H  
HETATM   72  H16 UNL     1      -2.983   2.326   4.673  1.00  0.00           H  
HETATM   73  H17 UNL     1      -1.947   3.752   4.892  1.00  0.00           H  
HETATM   74  H18 UNL     1      -0.198   2.911   3.370  1.00  0.00           H  
HETATM   75  H19 UNL     1       0.288   0.641   3.610  1.00  0.00           H  
HETATM   76  H20 UNL     1      -1.095  -0.432   5.457  1.00  0.00           H  
HETATM   77  H21 UNL     1      -2.539   0.423   4.964  1.00  0.00           H  
HETATM   78  H22 UNL     1      -1.016  -1.719   3.394  1.00  0.00           H  
HETATM   79  H23 UNL     1      -2.524  -1.896   4.272  1.00  0.00           H  
HETATM   80  H24 UNL     1      -2.967  -1.930   2.020  1.00  0.00           H  
HETATM   81  H25 UNL     1      -3.645  -0.370   2.549  1.00  0.00           H  
HETATM   82  H26 UNL     1      -2.692  -0.058   0.451  1.00  0.00           H  
HETATM   83  H27 UNL     1      -1.663   0.834   1.550  1.00  0.00           H  
HETATM   84  H28 UNL     1      -0.784  -1.984   0.760  1.00  0.00           H  
HETATM   85  H29 UNL     1       0.027  -0.753   1.720  1.00  0.00           H  
HETATM   86  H30 UNL     1       0.924  -0.715  -0.522  1.00  0.00           H  
HETATM   87  H31 UNL     1       0.106   0.833  -0.180  1.00  0.00           H  
HETATM   88  H32 UNL     1      -0.641   0.249  -2.429  1.00  0.00           H  
HETATM   89  H33 UNL     1      -2.061  -1.820  -0.753  1.00  0.00           H  
HETATM   90  H34 UNL     1      -2.958  -3.554  -2.650  1.00  0.00           H  
HETATM   91  H35 UNL     1      -3.535  -2.698  -4.072  1.00  0.00           H  
HETATM   92  H36 UNL     1      -0.499  -2.535  -3.688  1.00  0.00           H  
HETATM   93  H37 UNL     1      -2.514  -2.501  -5.825  1.00  0.00           H  
HETATM   94  H38 UNL     1      -0.678  -2.380  -6.073  1.00  0.00           H  
HETATM   95  H39 UNL     1       0.320   2.035  -6.024  1.00  0.00           H  
HETATM   96  H40 UNL     1       0.023   1.330  -4.436  1.00  0.00           H  
HETATM   97  H41 UNL     1      -0.892   3.416  -3.601  1.00  0.00           H  
HETATM   98  H42 UNL     1       0.824   3.622  -4.219  1.00  0.00           H  
HETATM   99  H43 UNL     1      -1.344   5.370  -3.499  1.00  0.00           H  
HETATM  100  H44 UNL     1      -1.562   6.385  -4.955  1.00  0.00           H  
HETATM  101  H45 UNL     1      -2.652   4.970  -4.718  1.00  0.00           H  
HETATM  102  H46 UNL     1       1.028   5.096  -6.510  1.00  0.00           H  
HETATM  103  H47 UNL     1       1.106   5.490  -4.713  1.00  0.00           H  
HETATM  104  H48 UNL     1       0.079   6.459  -5.847  1.00  0.00           H  
HETATM  105  H49 UNL     1      -2.372   3.890  -6.266  1.00  0.00           H  
HETATM  106  H50 UNL     1      -1.394   5.033  -7.195  1.00  0.00           H  
HETATM  107  H51 UNL     1      -0.849   3.308  -7.069  1.00  0.00           H  
HETATM  108  H52 UNL     1      -0.145  -6.994  -4.365  1.00  0.00           H  
HETATM  109  H53 UNL     1      -0.700  -6.497  -5.954  1.00  0.00           H  
HETATM  110  H54 UNL     1       1.320  -7.857  -5.936  1.00  0.00           H  
HETATM  111  H55 UNL     1       1.677  -6.331  -6.748  1.00  0.00           H  
HETATM  112  H56 UNL     1       3.411  -7.315  -5.375  1.00  0.00           H  
HETATM  113  H57 UNL     1       3.034  -5.633  -4.811  1.00  0.00           H  
HETATM  114  H58 UNL     1       2.208  -8.387  -3.448  1.00  0.00           H  
HETATM  115  H59 UNL     1       2.529  -7.232  -1.410  1.00  0.00           H  
HETATM  116  H60 UNL     1       3.232  -4.789  -3.273  1.00  0.00           H  
HETATM  117  H61 UNL     1       2.188  -4.718  -1.867  1.00  0.00           H  
HETATM  118  H62 UNL     1       5.167  -5.625  -1.917  1.00  0.00           H  
HETATM  119  H63 UNL     1       5.330  -4.247   0.016  1.00  0.00           H  
HETATM  120  H64 UNL     1       3.150  -3.950   1.143  1.00  0.00           H  
HETATM  121  H65 UNL     1       2.229  -3.784  -0.354  1.00  0.00           H  
HETATM  122  H66 UNL     1       3.837  -1.718  -1.003  1.00  0.00           H  
HETATM  123  H67 UNL     1       3.945  -0.318   0.848  1.00  0.00           H  
HETATM  124  H68 UNL     1       3.010  -2.829   2.565  1.00  0.00           H  
HETATM  125  H69 UNL     1       3.687   0.009   3.186  1.00  0.00           H  
HETATM  126  H70 UNL     1       2.223  -2.508   6.369  1.00  0.00           H  
HETATM  127  H71 UNL     1       1.742  -2.941   4.744  1.00  0.00           H  
HETATM  128  H72 UNL     1       3.000  -4.655   5.799  1.00  0.00           H  
HETATM  129  H73 UNL     1       3.805  -4.143   4.251  1.00  0.00           H  
HETATM  130  H74 UNL     1       4.655  -3.876   7.171  1.00  0.00           H  
HETATM  131  H75 UNL     1       5.272  -4.994   5.968  1.00  0.00           H  
HETATM  132  H76 UNL     1       6.357  -3.101   4.669  1.00  0.00           H  
HETATM  133  H77 UNL     1       6.952  -3.478   6.329  1.00  0.00           H  
HETATM  134  H78 UNL     1       5.246  -1.454   6.916  1.00  0.00           H  
HETATM  135  H79 UNL     1       5.810  -0.951   5.213  1.00  0.00           H  
HETATM  136  H80 UNL     1       7.002  -1.260   6.474  1.00  0.00           H  
CONECT    1    2   57   58   59
CONECT    2    3   60   61
CONECT    3    4   62   63
CONECT    4    5   64   65
CONECT    5    6   66   67
CONECT    6    7   68   69
CONECT    7    8   70   71
CONECT    8    9   72   73
CONECT    9   10   10   74
CONECT   10   11   75
CONECT   11   12   76   77
CONECT   12   13   78   79
CONECT   13   14   80   81
CONECT   14   15   82   83
CONECT   15   16   84   85
CONECT   16   17   86   87
CONECT   17   18   18   88
CONECT   18   19   89
CONECT   19   20
CONECT   20   21   90   91
CONECT   21   22   34   92
CONECT   22   23   93   94
CONECT   23   24
CONECT   24   25   25   26   27
CONECT   27   28
CONECT   28   29   95   96
CONECT   29   30   97   98
CONECT   30   31   32   33
CONECT   31   99  100  101
CONECT   32  102  103  104
CONECT   33  105  106  107
CONECT   34   35
CONECT   35   36   36   37
CONECT   37   38  108  109
CONECT   38   39  110  111
CONECT   39   40  112  113
CONECT   40   41   41  114
CONECT   41   42  115
CONECT   42   43  116  117
CONECT   43   44   44  118
CONECT   44   45  119
CONECT   45   46  120  121
CONECT   46   47   47  122
CONECT   47   48  123
CONECT   48   49   49  124
CONECT   49   50  125
CONECT   50   51   51   52
CONECT   52   53  126  127
CONECT   53   54  128  129
CONECT   54   55  130  131
CONECT   55   56  132  133
CONECT   56  134  135  136
END
Download

SMILES for HMDB0289785 (PC(P-18:1(9Z)/20:4(5Z,8Z,11Z,13E)+=O(15)))

[H][C@@](CO\C=C\CCCCCC\C=C/CCCCCCCC)(COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCC\C=C/C\C=C/C\C=C/C=C/C(=O)CCCCC
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INCHI for HMDB0289785 (PC(P-18:1(9Z)/20:4(5Z,8Z,11Z,13E)+=O(15)))

InChI=1S/C46H80NO8P/c1-6-8-10-11-12-13-14-15-16-17-18-22-25-28-31-35-40-52-42-45(43-54-56(50,51)53-41-39-47(3,4)5)55-46(49)38-34-30-27-24-21-19-20-23-26-29-33-37-44(48)36-32-9-7-2/h15-16,19-20,24,26-27,29,33,35,37,40,45H,6-14,17-18,21-23,25,28,30-32,34,36,38-39,41-43H2,1-5H3/b16-15-,20-19-,27-24-,29-26-,37-33+,40-35+/t45-/m1/s1
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SynonymsNot Available
Chemical FormulaC46H80NO8P
Average Molecular Weight806.119
Monoisotopic Molecular Weight805.562155538
IUPAC Nametrimethyl(2-{[(2R)-3-[(1E,9Z)-octadeca-1,9-dien-1-yloxy]-2-{[(5Z,8Z,11Z,13E)-15-oxoicosa-5,8,11,13-tetraenoyl]oxy}propyl phosphono]oxy}ethyl)azanium
Traditional Nametrimethyl(2-{[(2R)-3-[(1E,9Z)-octadeca-1,9-dien-1-yloxy]-2-{[(5Z,8Z,11Z,13E)-15-oxoicosa-5,8,11,13-tetraenoyl]oxy}propyl phosphono]oxy}ethyl)azanium
CAS Registry NumberNot Available
SMILES
[H][C@@](CO\C=C\CCCCCC\C=C/CCCCCCCC)(COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCC\C=C/C\C=C/C\C=C/C=C/C(=O)CCCCC
InChI Identifier
InChI=1S/C46H80NO8P/c1-6-8-10-11-12-13-14-15-16-17-18-22-25-28-31-35-40-52-42-45(43-54-56(50,51)53-41-39-47(3,4)5)55-46(49)38-34-30-27-24-21-19-20-23-26-29-33-37-44(48)36-32-9-7-2/h15-16,19-20,24,26-27,29,33,35,37,40,45H,6-14,17-18,21-23,25,28,30-32,34,36,38-39,41-43H2,1-5H3/b16-15-,20-19-,27-24-,29-26-,37-33+,40-35+/t45-/m1/s1
InChI KeyODEPSPVHOINZEC-CHBWTXOBSA-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
logP5.73ALOGPS
logP8.54ChemAxon
logS-7.4ALOGPS
pKa (Strongest Acidic)1.86ChemAxon
pKa (Strongest Basic)-4.4ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area111.19 ŲChemAxon
Rotatable Bond Count40ChemAxon
Refractivity250.01 m³·mol⁻¹ChemAxon
Polarizability97.86 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]+292.94532859911
AllCCS[M+H-H2O]+292.78932859911
AllCCS[M+Na]+293.09232859911
AllCCS[M+NH4]+293.06332859911
AllCCS[M-H]-280.88832859911
AllCCS[M+Na-2H]-286.16732859911
AllCCS[M+HCOO]-291.95232859911
DeepCCS[M+H]+276.15130932474
DeepCCS[M-H]-274.05530932474
DeepCCS[M-2H]-307.29530932474
DeepCCS[M+Na]+281.89130932474

Predicted Kovats Retention Indices

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
PC(P-18:1(9Z)/20:4(5Z,8Z,11Z,13E)+=O(15)),1TMS,isomer #1CCCCC=C(/C=C/C=C\C/C=C\C/C=C\CCCC(=O)O[C@H](CO/C=C/CCCCCC/C=C\CCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C)O[Si](C)(C)C5644.0Semi standard non polar33892256
PC(P-18:1(9Z)/20:4(5Z,8Z,11Z,13E)+=O(15)),1TMS,isomer #1CCCCC=C(/C=C/C=C\C/C=C\C/C=C\CCCC(=O)O[C@H](CO/C=C/CCCCCC/C=C\CCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C)O[Si](C)(C)C5644.0Semi standard non polar33892256
PC(P-18:1(9Z)/20:4(5Z,8Z,11Z,13E)+=O(15)),1TMS,isomer #1CCCCC=C(/C=C/C=C\C/C=C\C/C=C\CCCC(=O)O[C@H](CO/C=C/CCCCCC/C=C\CCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C)O[Si](C)(C)C4818.4Standard non polar33892256
PC(P-18:1(9Z)/20:4(5Z,8Z,11Z,13E)+=O(15)),1TMS,isomer #1CCCCC=C(/C=C/C=C\C/C=C\C/C=C\CCCC(=O)O[C@H](CO/C=C/CCCCCC/C=C\CCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C)O[Si](C)(C)C4818.4Standard non polar33892256
PC(P-18:1(9Z)/20:4(5Z,8Z,11Z,13E)+=O(15)),1TMS,isomer #1CCCCC=C(/C=C/C=C\C/C=C\C/C=C\CCCC(=O)O[C@H](CO/C=C/CCCCCC/C=C\CCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C)O[Si](C)(C)C5917.7Standard polar33892256
PC(P-18:1(9Z)/20:4(5Z,8Z,11Z,13E)+=O(15)),1TMS,isomer #1CCCCC=C(/C=C/C=C\C/C=C\C/C=C\CCCC(=O)O[C@H](CO/C=C/CCCCCC/C=C\CCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C)O[Si](C)(C)C5917.7Standard polar33892256
Spectra

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - PC(P-18:1(9Z)/20:4(5Z,8Z,11Z,13E)+=O(15)) 10V, Negative-QTOFsplash10-0006-0000000090-16b357af2387839179b02021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - PC(P-18:1(9Z)/20:4(5Z,8Z,11Z,13E)+=O(15)) 20V, Negative-QTOFsplash10-0006-0000000090-16b357af2387839179b02021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - PC(P-18:1(9Z)/20:4(5Z,8Z,11Z,13E)+=O(15)) 40V, Negative-QTOFsplash10-0006-0004920710-449a9c6a75e222127d712021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - PC(P-18:1(9Z)/20:4(5Z,8Z,11Z,13E)+=O(15)) 10V, Positive-QTOFsplash10-0a4i-0000000090-489803391fb15e1d23f42021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - PC(P-18:1(9Z)/20:4(5Z,8Z,11Z,13E)+=O(15)) 20V, Positive-QTOFsplash10-053r-0900000050-041f172cac5fe06d818f2021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - PC(P-18:1(9Z)/20:4(5Z,8Z,11Z,13E)+=O(15)) 40V, Positive-QTOFsplash10-0a61-1900331690-5b3ab9057d96fe102c4b2021-10-21Wishart 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 72 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 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
6. 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
7. Group XIIA 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. Does not exhibit detectable activity toward sn-2-arachidonoyl- or linoleoyl-phosphatidylcholine or -phosphatidylethanolamine.
Gene Name:
PLA2G12A
Uniprot ID:
Q9BZM1
Molecular weight:
21066.99
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. Phosphatidylcholine-sterol acyltransferase
General function:
Involved in phosphatidylcholine-sterol O-acyltransferase activity
Specific function:
Central enzyme in the extracellular metabolism of plasma lipoproteins. Synthesized mainly in the liver and secreted into plasma where it converts cholesterol and phosphatidylcholines (lecithins) to cholesteryl esters and lysophosphatidylcholines on the surface of high and low density lipoproteins (HDLs and LDLs). The cholesterol ester is then transported back to the liver. Has a preference for plasma 16:0-18:2 or 18:O-18:2 phosphatidylcholines. Also produced in the brain by primary astrocytes, and esterifies free cholesterol on nascent APOE-containing lipoproteins secreted from glia and influences cerebral spinal fluid (CSF) APOE- and APOA1 levels. Together with APOE and the cholesterol transporter ABCA1, plays a key role in the maturation of glial-derived, nascent lipoproteins. Required for remodeling high-density lipoprotein particles into their spherical forms.
Gene Name:
LCAT
Uniprot ID:
P04180
Molecular weight:
49577.545
Enzyme Details
10. Phospholipase A2, membrane associated
General function:
Involved in phospholipase A2 activity
Specific function:
Thought to participate in the regulation of the phospholipid metabolism in biomembranes including eicosanoid biosynthesis. Catalyzes the calcium-dependent hydrolysis of the 2-acyl groups in 3-sn-phosphoglycerides.
Gene Name:
PLA2G2A
Uniprot ID:
P14555
Molecular weight:
16082.525

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 72 proteins in total.

Show all enzymes and transporters