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Showing metabocard for PC(DiMe(9,3)/20:5(7Z,9Z,11E,13E,17Z)-3OH(5,6,15)) (HMDB0289287)

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enzymes (77)transporters (1) Show 78 proteins
Record Information
Version5.0
StatusPredicted
Creation Date2021-09-14 15:05:48 UTC
Update Date2022-11-30 20:06:39 UTC
HMDB IDHMDB0289287
Secondary Accession NumbersNone
Metabolite Identification
Common NamePC(DiMe(9,3)/20:5(7Z,9Z,11E,13E,17Z)-3OH(5,6,15))
DescriptionPC(DiMe(9,3)/20:5(7Z,9Z,11E,13E,17Z)-3OH(5,6,15)) 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(DiMe(9,3)/20:5(7Z,9Z,11E,13E,17Z)-3OH(5,6,15)), in particular, consists of one chain of one 10,13-epoxy-11-methylhexadeca-10,12-dienoyl at the C-1 position and one chain of Lipoxin A5 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 HMDB0289287 (PC(DiMe(9,3)/20:5(7Z,9Z,11E,13E,17Z)-3OH(5,6,15)))

PC(DiMe(9,3)/20:5(7Z,9Z,11E,13E,17Z)-3OH(5,6,15))
  Mrv1652309142117062D          

 61 61  0  0  1  0            999 V2000
   -3.8021    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
   -3.0970    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
    1.1844    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
    2.6133    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    1.6359    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
   -4.5122    0.7696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5122    1.5410    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2263    0.3564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9404    0.7696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6545    0.3564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3686    0.7696    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
   -8.7969    0.7696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5110    0.3564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2251    0.7696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9392    0.3564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6533    0.7696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  -12.3674    1.1814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.0816    0.7683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.0816    1.5933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.0816    2.3647    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -13.7957    1.1802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.5098    1.5933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.2240    1.1802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5096   -1.1965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5096   -1.9679    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2237   -0.7834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.6519   -0.7834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3661   -1.1965    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.3661   -1.9679    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0802   -0.7834    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.0802   -0.0120    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7943   -1.1965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6193   -1.1965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3334   -0.7834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1584   -0.7834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8725   -1.1965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5866   -0.7834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3007   -1.1965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.0149   -0.7834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.7290   -1.1965    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
  -13.7290   -1.9679    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -14.4431   -0.7834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.1572   -1.1965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.9822   -1.1965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.6963   -0.7834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -17.4105   -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
  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 38  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  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 28 34  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  2  0  0  0  0
 33 34  1  0  0  0  0
 33 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 38 39  2  0  0  0  0
 38 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  1  0  0  0
 43 45  1  0  0  0  0
 45 46  1  1  0  0  0
 45 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
 52 53  1  0  0  0  0
 53 54  2  0  0  0  0
 54 55  1  0  0  0  0
 55 56  1  1  0  0  0
 55 57  1  0  0  0  0
 57 58  1  0  0  0  0
 58 59  2  0  0  0  0
 59 60  1  0  0  0  0
 60 61  1  0  0  0  0
M  CHG  2   5  -1  14   1
M  END
Download

3D MOL for HMDB0289287 (PC(DiMe(9,3)/20:5(7Z,9Z,11E,13E,17Z)-3OH(5,6,15)))

HMDB0289287
     RDKit          3D
PC(DiMe(9,3)/20:5(7Z,9Z,11E,13E,17Z)-3OH(5,6,15))
136136  0  0  0  0  0  0  0  0999 V2000
    1.2874   12.1942    3.7602 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0726   10.7203    4.0495 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7978    9.8454    3.1336 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7144    8.9617    3.4990 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1218    8.7505    4.8906 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8453    7.3324    5.3670 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2491    7.1390    6.6793 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4004    6.2927    4.5159 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8719    5.9048    3.3754 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4641    4.8609    2.5575 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9050    4.4910    1.3890 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4849    3.4557    0.5690 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9620    3.0925   -0.5622 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7657    3.6935   -1.0856 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2874    3.2845   -2.2513 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9900    2.2224   -2.9886 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9815    1.0111   -2.3155 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6281    2.1242   -4.4376 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6990    3.4320   -4.9630 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2773    1.6017   -4.7552 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0157    0.2214   -4.2502 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3962   -0.2553   -4.6772 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6350   -1.6323   -4.1032 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6163   -2.2662   -4.4826 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7708   -2.1591   -3.1746 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8461   -3.4001   -2.5496 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2561   -3.0836   -1.0764 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5257   -2.4964   -1.1014 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2236   -1.9832   -0.0275 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6530   -2.0295    1.0886 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5749   -1.4189   -0.2307 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1581   -0.7235    0.9603 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3943    0.4947    1.3933 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0920    1.1389    2.5494 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1315    0.2811    3.7683 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7191    0.0085    4.3010 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8642   -0.8441    5.5222 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6118   -1.1591    6.2508 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5594   -1.8633    5.5118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3425   -3.1673    5.6110 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3442   -3.5200    4.8435 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2660   -4.8580    4.6219 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5749   -4.9630    5.3977 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3145   -4.7814    6.8936 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1472   -2.3880    4.1805 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2569   -2.2792    3.2131 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6484   -1.3528    4.6296 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4656    0.0517    4.1956 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3871   -4.2141   -2.5265 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1453   -5.4213   -1.8787 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5696   -6.3340   -1.9003 P   0  0  0  0  0  5  0  0  0  0  0  0
    2.7171   -5.4764   -2.3826 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8586   -6.8961   -0.3496 O   0  0  0  0  0  1  0  0  0  0  0  0
    1.4177   -7.6606   -2.9500 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8575   -7.3473   -4.2242 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7214   -8.5178   -5.1598 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3970   -9.0057   -5.3354 N   0  0  0  0  0  4  0  0  0  0  0  0
    0.4437  -10.4753   -5.4095 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1865   -8.5785   -6.6087 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5444   -8.6641   -4.3080 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2759   12.5654    4.0373 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1480   12.4191    2.6784 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4555   12.7533    4.2765 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0394   10.5698    3.8465 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1636   10.5033    5.1218 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5835    9.9014    2.0528 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1761    8.3784    2.6836 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7892    9.4987    5.6181 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2533    8.8250    4.9132 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7183    7.1818    5.3935 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7389    6.4799    7.1800 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3223    5.7798    4.8239 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9474    6.3850    3.0428 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3594    4.3714    2.8837 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0084    5.0452    1.1552 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3894    2.9740    0.9251 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4893    2.2911   -1.0930 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2409    4.4818   -0.5404 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4017    3.6996   -2.6814 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0836    2.5483   -2.9966 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7632    0.4549   -2.5450 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4504    1.5552   -4.9293 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2834    3.4468   -5.7607 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1718    1.5926   -5.8669 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4727    2.2835   -4.3007 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7756   -0.5049   -4.4477 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0625    0.3042   -3.1239 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.1516    0.4590   -4.3108 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.3184   -4.0276   -0.5061 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4693   -0.7010   -1.0961 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2820   -2.1975   -0.6331 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2001   -0.4026    0.7287 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2522   -1.4331    1.8151 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3403    0.2757    1.6139 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3814    1.2704    0.5699 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1654    1.3824    2.2977 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6216    2.1420    2.7994 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6718   -0.6545    3.5808 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7261    0.7966    4.5839 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1956    0.9653    4.4799 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1827   -0.5336    3.4840 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3939   -1.7981    5.2754 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5228   -0.2830    6.2376 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8922   -1.7703    7.1557 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1717   -0.2201    6.7061 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4322   -5.6836    4.8867 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5158   -4.9681    3.5528 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2426   -4.1681    5.0614 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0552   -5.9431    5.2602 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7921   -3.8380    7.2428 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2465   -4.7504    7.1217 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7875   -5.6102    7.4650 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1027   -1.6680    3.6044 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5783   -3.3012    2.9402 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8849   -1.7319    2.3072 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8883    0.7269    4.9628 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6318    0.2739    4.1322 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9325    0.2148    3.2075 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125   -3.6977   -1.9478 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7573   -4.4625   -3.5469 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3538   -6.4886   -4.6703 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9379   -7.0764   -4.1334 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1148   -8.2304   -6.1647 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3984   -9.3467   -4.8208 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4569  -10.8336   -5.6986 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0994   -7.5669   -6.8969 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5712   -8.9281   -4.7133 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5486   -7.5671   -4.1775 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4499   -9.2500   -3.3945 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
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 47 39  2  0
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 59132  1  0
 59133  1  0
 60134  1  0
 60135  1  0
 60136  1  0
M  CHG  2  53  -1  57   1
M  END
Download

3D SDF for HMDB0289287 (PC(DiMe(9,3)/20:5(7Z,9Z,11E,13E,17Z)-3OH(5,6,15)))

PC(DiMe(9,3)/20:5(7Z,9Z,11E,13E,17Z)-3OH(5,6,15))
  Mrv1652309142117062D          

 61 61  0  0  1  0            999 V2000
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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
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    1.8988    1.1846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6133    0.7721    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
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   -9.3334   -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
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 57 58  1  0  0  0  0
 58 59  2  0  0  0  0
 59 60  1  0  0  0  0
 60 61  1  0  0  0  0
M  CHG  2   5  -1  14   1
M  END
> <DATABASE_ID>
HMDB0289287

> <DATABASE_NAME>
hmdb

> <SMILES>
[H][C@@](COC(=O)CCCCCCCCC1=C(C)C(C)=C(CCC)O1)(COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCC[C@@H](O)[C@H](O)\C=C/C=C\C=C\C=C\[C@@H](O)C\C=C/CC

> <INCHI_IDENTIFIER>
InChI=1S/C46H76NO12P/c1-8-10-19-26-39(48)27-20-15-11-12-16-21-28-41(49)42(50)29-24-32-46(52)58-40(36-57-60(53,54)56-34-33-47(5,6)7)35-55-45(51)31-23-18-14-13-17-22-30-44-38(4)37(3)43(59-44)25-9-2/h10-12,15-16,19-21,27-28,39-42,48-50H,8-9,13-14,17-18,22-26,29-36H2,1-7H3/b15-11+,16-12-,19-10-,27-20+,28-21-/t39-,40+,41+,42+/m0/s1

> <INCHI_KEY>
GSEVIZCYADKTEC-RRCWZSFYSA-N

> <FORMULA>
C46H76NO12P

> <MOLECULAR_WEIGHT>
866.083

> <EXACT_MASS>
865.510513889

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
136

> <JCHEM_AVERAGE_POLARIZABILITY>
100.45340872130802

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2-{[(2R)-3-{[9-(3,4-dimethyl-5-propylfuran-2-yl)nonanoyl]oxy}-2-{[(5R,6R,7Z,9Z,11E,13E,15S,17Z)-5,6,15-trihydroxyicosa-7,9,11,13,17-pentaenoyl]oxy}propyl phosphono]oxy}ethyl)trimethylazanium

> <ALOGPS_LOGP>
3.50

> <JCHEM_LOGP>
4.11016334319492

> <ALOGPS_LOGS>
-5.35

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.658348178984632

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8552224896826273

> <JCHEM_PKA_STRONGEST_BASIC>
-1.5645635890097367

> <JCHEM_POLAR_SURFACE_AREA>
185.01999999999998

> <JCHEM_REFRACTIVITY>
253.63560000000007

> <JCHEM_ROTATABLE_BOND_COUNT>
36

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.07e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2-{[(2R)-3-{[9-(3,4-dimethyl-5-propylfuran-2-yl)nonanoyl]oxy}-2-{[(5R,6R,7Z,9Z,11E,13E,15S,17Z)-5,6,15-trihydroxyicosa-7,9,11,13,17-pentaenoyl]oxy}propyl phosphono]oxy}ethyl)trimethylazanium

> <JCHEM_VEBER_RULE>
0

$$$$
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3D-SDF for HMDB0289287 (PC(DiMe(9,3)/20:5(7Z,9Z,11E,13E,17Z)-3OH(5,6,15)))

HMDB0289287
     RDKit          3D
PC(DiMe(9,3)/20:5(7Z,9Z,11E,13E,17Z)-3OH(5,6,15))
136136  0  0  0  0  0  0  0  0999 V2000
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M  CHG  2  53  -1  57   1
M  END
Download

PDB for HMDB0289287 (PC(DiMe(9,3)/20:5(7Z,9Z,11E,13E,17Z)-3OH(5,6,15)))

HEADER    PROTEIN                                 14-SEP-21   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: PC(DiMe(9,3)/20:5(7Z,9Z,11E,13E,17Z)-3OH(5,6,15)) 
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    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
HETATM    6  C   UNK     0      -5.781   1.440   0.000  0.00  0.00           C+0
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
HETATM    9  H   UNK     0      -3.677  -0.663   0.000  0.00  0.00           H+0
HETATM   10  O   UNK     0      -5.217  -0.663   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0       0.877   2.211   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       2.211   1.441   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       3.544   2.211   0.000  0.00  0.00           C+0
HETATM   14  N   UNK     0       4.878   1.441   0.000  0.00  0.00           N+1
HETATM   15  C   UNK     0       4.108   0.107   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       6.112   3.054   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       6.212   0.671   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -8.423   1.436   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      -8.423   2.876   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0      -9.756   0.665   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0     -11.089   1.436   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0     -12.422   0.665   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0     -13.755   1.436   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0     -15.088   0.665   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0     -16.421   1.436   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0     -17.754   0.665   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0     -19.087   1.436   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0     -20.420   0.665   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0     -21.753   1.436   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0     -23.086   0.665   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0     -23.086   2.205   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0     -24.419   1.434   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0     -24.419   2.974   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0     -24.419   4.414   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0     -25.752   2.203   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0     -27.085   2.974   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0     -28.418   2.203   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      -6.551  -2.233   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0      -6.551  -3.673   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0      -7.884  -1.462   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      -9.217  -2.233   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0     -10.550  -1.462   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0     -11.883  -2.233   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0     -11.883  -3.673   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0     -13.216  -1.462   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0     -13.216  -0.022   0.000  0.00  0.00           O+0
HETATM   47  C   UNK     0     -14.549  -2.233   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0     -16.089  -2.233   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0     -17.422  -1.462   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0     -18.962  -1.462   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0     -20.295  -2.233   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0     -21.628  -1.462   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0     -22.961  -2.233   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0     -24.294  -1.462   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0     -25.627  -2.233   0.000  0.00  0.00           C+0
HETATM   56  O   UNK     0     -25.627  -3.673   0.000  0.00  0.00           O+0
HETATM   57  C   UNK     0     -26.960  -1.462   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0     -28.293  -2.233   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0     -29.833  -2.233   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0     -31.166  -1.462   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0     -32.500  -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   38                                                       
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                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29   34                                                  
CONECT   29   28   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31   34   35                                                  
CONECT   34   28   33                                                       
CONECT   35   33   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36                                                            
CONECT   38   10   39   40                                                  
CONECT   39   38                                                            
CONECT   40   38   41                                                       
CONECT   41   40   42                                                       
CONECT   42   41   43                                                       
CONECT   43   42   44   45                                                  
CONECT   44   43                                                            
CONECT   45   43   46   47                                                  
CONECT   46   45                                                            
CONECT   47   45   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   57                                                  
CONECT   56   55                                                            
CONECT   57   55   58                                                       
CONECT   58   57   59                                                       
CONECT   59   58   60                                                       
CONECT   60   59   61                                                       
CONECT   61   60                                                            
MASTER        0    0    0    0    0    0    0    0   61    0  122    0
END
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3D PDB for HMDB0289287 (PC(DiMe(9,3)/20:5(7Z,9Z,11E,13E,17Z)-3OH(5,6,15)))

COMPND    HMDB0289287
HETATM    1  C1  UNL     1       1.287  12.194   3.760  1.00  0.00           C  
HETATM    2  C2  UNL     1       1.073  10.720   4.050  1.00  0.00           C  
HETATM    3  C3  UNL     1       1.798   9.845   3.134  1.00  0.00           C  
HETATM    4  C4  UNL     1       2.714   8.962   3.499  1.00  0.00           C  
HETATM    5  C5  UNL     1       3.122   8.751   4.891  1.00  0.00           C  
HETATM    6  C6  UNL     1       2.845   7.332   5.367  1.00  0.00           C  
HETATM    7  O1  UNL     1       3.249   7.139   6.679  1.00  0.00           O  
HETATM    8  C7  UNL     1       3.400   6.293   4.516  1.00  0.00           C  
HETATM    9  C8  UNL     1       2.872   5.905   3.375  1.00  0.00           C  
HETATM   10  C9  UNL     1       3.464   4.861   2.558  1.00  0.00           C  
HETATM   11  C10 UNL     1       2.905   4.491   1.389  1.00  0.00           C  
HETATM   12  C11 UNL     1       3.485   3.456   0.569  1.00  0.00           C  
HETATM   13  C12 UNL     1       2.962   3.093  -0.562  1.00  0.00           C  
HETATM   14  C13 UNL     1       1.766   3.694  -1.086  1.00  0.00           C  
HETATM   15  C14 UNL     1       1.287   3.284  -2.251  1.00  0.00           C  
HETATM   16  C15 UNL     1       1.990   2.222  -2.989  1.00  0.00           C  
HETATM   17  O2  UNL     1       1.981   1.011  -2.315  1.00  0.00           O  
HETATM   18  C16 UNL     1       1.628   2.124  -4.438  1.00  0.00           C  
HETATM   19  O3  UNL     1       1.699   3.432  -4.963  1.00  0.00           O  
HETATM   20  C17 UNL     1       0.277   1.602  -4.755  1.00  0.00           C  
HETATM   21  C18 UNL     1      -0.016   0.221  -4.250  1.00  0.00           C  
HETATM   22  C19 UNL     1      -1.396  -0.255  -4.677  1.00  0.00           C  
HETATM   23  C20 UNL     1      -1.635  -1.632  -4.103  1.00  0.00           C  
HETATM   24  O4  UNL     1      -2.616  -2.266  -4.483  1.00  0.00           O  
HETATM   25  O5  UNL     1      -0.771  -2.159  -3.175  1.00  0.00           O  
HETATM   26  C21 UNL     1      -0.846  -3.400  -2.550  1.00  0.00           C  
HETATM   27  C22 UNL     1      -1.256  -3.084  -1.076  1.00  0.00           C  
HETATM   28  O6  UNL     1      -2.526  -2.496  -1.101  1.00  0.00           O  
HETATM   29  C23 UNL     1      -3.224  -1.983  -0.027  1.00  0.00           C  
HETATM   30  O7  UNL     1      -2.653  -2.029   1.089  1.00  0.00           O  
HETATM   31  C24 UNL     1      -4.575  -1.419  -0.231  1.00  0.00           C  
HETATM   32  C25 UNL     1      -5.158  -0.724   0.960  1.00  0.00           C  
HETATM   33  C26 UNL     1      -4.394   0.495   1.393  1.00  0.00           C  
HETATM   34  C27 UNL     1      -5.092   1.139   2.549  1.00  0.00           C  
HETATM   35  C28 UNL     1      -5.132   0.281   3.768  1.00  0.00           C  
HETATM   36  C29 UNL     1      -3.719   0.008   4.301  1.00  0.00           C  
HETATM   37  C30 UNL     1      -3.864  -0.844   5.522  1.00  0.00           C  
HETATM   38  C31 UNL     1      -2.612  -1.159   6.251  1.00  0.00           C  
HETATM   39  C32 UNL     1      -1.559  -1.863   5.512  1.00  0.00           C  
HETATM   40  O8  UNL     1      -1.342  -3.167   5.611  1.00  0.00           O  
HETATM   41  C33 UNL     1      -0.344  -3.520   4.844  1.00  0.00           C  
HETATM   42  C34 UNL     1       0.266  -4.858   4.622  1.00  0.00           C  
HETATM   43  C35 UNL     1       1.575  -4.963   5.398  1.00  0.00           C  
HETATM   44  C36 UNL     1       1.315  -4.781   6.894  1.00  0.00           C  
HETATM   45  C37 UNL     1       0.147  -2.388   4.181  1.00  0.00           C  
HETATM   46  C38 UNL     1       1.257  -2.279   3.213  1.00  0.00           C  
HETATM   47  C39 UNL     1      -0.648  -1.353   4.630  1.00  0.00           C  
HETATM   48  C40 UNL     1      -0.466   0.052   4.196  1.00  0.00           C  
HETATM   49  C41 UNL     1       0.387  -4.214  -2.527  1.00  0.00           C  
HETATM   50  O9  UNL     1       0.145  -5.421  -1.879  1.00  0.00           O  
HETATM   51  P1  UNL     1       1.570  -6.334  -1.900  1.00  0.00           P  
HETATM   52  O10 UNL     1       2.717  -5.476  -2.383  1.00  0.00           O  
HETATM   53  O11 UNL     1       1.859  -6.896  -0.350  1.00  0.00           O1-
HETATM   54  O12 UNL     1       1.418  -7.661  -2.950  1.00  0.00           O  
HETATM   55  C42 UNL     1       1.858  -7.347  -4.224  1.00  0.00           C  
HETATM   56  C43 UNL     1       1.721  -8.518  -5.160  1.00  0.00           C  
HETATM   57  N1  UNL     1       0.397  -9.006  -5.335  1.00  0.00           N1+
HETATM   58  C44 UNL     1       0.444 -10.475  -5.410  1.00  0.00           C  
HETATM   59  C45 UNL     1      -0.186  -8.579  -6.609  1.00  0.00           C  
HETATM   60  C46 UNL     1      -0.544  -8.664  -4.308  1.00  0.00           C  
HETATM   61  H1  UNL     1       2.276  12.565   4.037  1.00  0.00           H  
HETATM   62  H2  UNL     1       1.148  12.419   2.678  1.00  0.00           H  
HETATM   63  H3  UNL     1       0.455  12.753   4.277  1.00  0.00           H  
HETATM   64  H4  UNL     1      -0.039  10.570   3.847  1.00  0.00           H  
HETATM   65  H5  UNL     1       1.164  10.503   5.122  1.00  0.00           H  
HETATM   66  H6  UNL     1       1.583   9.901   2.053  1.00  0.00           H  
HETATM   67  H7  UNL     1       3.176   8.378   2.684  1.00  0.00           H  
HETATM   68  H8  UNL     1       2.789   9.499   5.618  1.00  0.00           H  
HETATM   69  H9  UNL     1       4.253   8.825   4.913  1.00  0.00           H  
HETATM   70  H10 UNL     1       1.718   7.182   5.393  1.00  0.00           H  
HETATM   71  H11 UNL     1       2.739   6.480   7.180  1.00  0.00           H  
HETATM   72  H12 UNL     1       4.322   5.780   4.824  1.00  0.00           H  
HETATM   73  H13 UNL     1       1.947   6.385   3.043  1.00  0.00           H  
HETATM   74  H14 UNL     1       4.359   4.371   2.884  1.00  0.00           H  
HETATM   75  H15 UNL     1       2.008   5.045   1.155  1.00  0.00           H  
HETATM   76  H16 UNL     1       4.389   2.974   0.925  1.00  0.00           H  
HETATM   77  H17 UNL     1       3.489   2.291  -1.093  1.00  0.00           H  
HETATM   78  H18 UNL     1       1.241   4.482  -0.540  1.00  0.00           H  
HETATM   79  H19 UNL     1       0.402   3.700  -2.681  1.00  0.00           H  
HETATM   80  H20 UNL     1       3.084   2.548  -2.997  1.00  0.00           H  
HETATM   81  H21 UNL     1       2.763   0.455  -2.545  1.00  0.00           H  
HETATM   82  H22 UNL     1       2.450   1.555  -4.929  1.00  0.00           H  
HETATM   83  H23 UNL     1       2.283   3.447  -5.761  1.00  0.00           H  
HETATM   84  H24 UNL     1       0.172   1.593  -5.867  1.00  0.00           H  
HETATM   85  H25 UNL     1      -0.473   2.283  -4.301  1.00  0.00           H  
HETATM   86  H26 UNL     1       0.776  -0.505  -4.448  1.00  0.00           H  
HETATM   87  H27 UNL     1      -0.063   0.304  -3.124  1.00  0.00           H  
HETATM   88  H28 UNL     1      -1.502  -0.336  -5.768  1.00  0.00           H  
HETATM   89  H29 UNL     1      -2.152   0.459  -4.311  1.00  0.00           H  
HETATM   90  H30 UNL     1      -1.711  -4.014  -2.912  1.00  0.00           H  
HETATM   91  H31 UNL     1      -0.484  -2.444  -0.606  1.00  0.00           H  
HETATM   92  H32 UNL     1      -1.318  -4.028  -0.506  1.00  0.00           H  
HETATM   93  H33 UNL     1      -4.469  -0.701  -1.096  1.00  0.00           H  
HETATM   94  H34 UNL     1      -5.282  -2.197  -0.633  1.00  0.00           H  
HETATM   95  H35 UNL     1      -6.200  -0.403   0.729  1.00  0.00           H  
HETATM   96  H36 UNL     1      -5.252  -1.433   1.815  1.00  0.00           H  
HETATM   97  H37 UNL     1      -3.340   0.276   1.614  1.00  0.00           H  
HETATM   98  H38 UNL     1      -4.381   1.270   0.570  1.00  0.00           H  
HETATM   99  H39 UNL     1      -6.165   1.382   2.298  1.00  0.00           H  
HETATM  100  H40 UNL     1      -4.622   2.142   2.799  1.00  0.00           H  
HETATM  101  H41 UNL     1      -5.672  -0.654   3.581  1.00  0.00           H  
HETATM  102  H42 UNL     1      -5.726   0.797   4.584  1.00  0.00           H  
HETATM  103  H43 UNL     1      -3.196   0.965   4.480  1.00  0.00           H  
HETATM  104  H44 UNL     1      -3.183  -0.534   3.484  1.00  0.00           H  
HETATM  105  H45 UNL     1      -4.394  -1.798   5.275  1.00  0.00           H  
HETATM  106  H46 UNL     1      -4.523  -0.283   6.238  1.00  0.00           H  
HETATM  107  H47 UNL     1      -2.892  -1.770   7.156  1.00  0.00           H  
HETATM  108  H48 UNL     1      -2.172  -0.220   6.706  1.00  0.00           H  
HETATM  109  H49 UNL     1      -0.432  -5.684   4.887  1.00  0.00           H  
HETATM  110  H50 UNL     1       0.516  -4.968   3.553  1.00  0.00           H  
HETATM  111  H51 UNL     1       2.243  -4.168   5.061  1.00  0.00           H  
HETATM  112  H52 UNL     1       2.055  -5.943   5.260  1.00  0.00           H  
HETATM  113  H53 UNL     1       1.792  -3.838   7.243  1.00  0.00           H  
HETATM  114  H54 UNL     1       0.246  -4.750   7.122  1.00  0.00           H  
HETATM  115  H55 UNL     1       1.787  -5.610   7.465  1.00  0.00           H  
HETATM  116  H56 UNL     1       2.103  -1.668   3.604  1.00  0.00           H  
HETATM  117  H57 UNL     1       1.578  -3.301   2.940  1.00  0.00           H  
HETATM  118  H58 UNL     1       0.885  -1.732   2.307  1.00  0.00           H  
HETATM  119  H59 UNL     1      -0.888   0.727   4.963  1.00  0.00           H  
HETATM  120  H60 UNL     1       0.632   0.274   4.132  1.00  0.00           H  
HETATM  121  H61 UNL     1      -0.932   0.215   3.208  1.00  0.00           H  
HETATM  122  H62 UNL     1       1.213  -3.698  -1.948  1.00  0.00           H  
HETATM  123  H63 UNL     1       0.757  -4.463  -3.547  1.00  0.00           H  
HETATM  124  H64 UNL     1       1.354  -6.489  -4.670  1.00  0.00           H  
HETATM  125  H65 UNL     1       2.938  -7.076  -4.133  1.00  0.00           H  
HETATM  126  H66 UNL     1       2.115  -8.230  -6.165  1.00  0.00           H  
HETATM  127  H67 UNL     1       2.398  -9.347  -4.821  1.00  0.00           H  
HETATM  128  H68 UNL     1       0.196 -10.932  -4.440  1.00  0.00           H  
HETATM  129  H69 UNL     1       1.457 -10.834  -5.699  1.00  0.00           H  
HETATM  130  H70 UNL     1      -0.266 -10.856  -6.158  1.00  0.00           H  
HETATM  131  H71 UNL     1       0.110  -9.300  -7.388  1.00  0.00           H  
HETATM  132  H72 UNL     1      -1.299  -8.665  -6.514  1.00  0.00           H  
HETATM  133  H73 UNL     1       0.099  -7.567  -6.897  1.00  0.00           H  
HETATM  134  H74 UNL     1      -1.571  -8.928  -4.713  1.00  0.00           H  
HETATM  135  H75 UNL     1      -0.549  -7.567  -4.177  1.00  0.00           H  
HETATM  136  H76 UNL     1      -0.450  -9.250  -3.394  1.00  0.00           H  
CONECT    1    2   61   62   63
CONECT    2    3   64   65
CONECT    3    4    4   66
CONECT    4    5   67
CONECT    5    6   68   69
CONECT    6    7    8   70
CONECT    7   71
CONECT    8    9    9   72
CONECT    9   10   73
CONECT   10   11   11   74
CONECT   11   12   75
CONECT   12   13   13   76
CONECT   13   14   77
CONECT   14   15   15   78
CONECT   15   16   79
CONECT   16   17   18   80
CONECT   17   81
CONECT   18   19   20   82
CONECT   19   83
CONECT   20   21   84   85
CONECT   21   22   86   87
CONECT   22   23   88   89
CONECT   23   24   24   25
CONECT   25   26
CONECT   26   27   49   90
CONECT   27   28   91   92
CONECT   28   29
CONECT   29   30   30   31
CONECT   31   32   93   94
CONECT   32   33   95   96
CONECT   33   34   97   98
CONECT   34   35   99  100
CONECT   35   36  101  102
CONECT   36   37  103  104
CONECT   37   38  105  106
CONECT   38   39  107  108
CONECT   39   40   47   47
CONECT   40   41
CONECT   41   42   45   45
CONECT   42   43  109  110
CONECT   43   44  111  112
CONECT   44  113  114  115
CONECT   45   46   47
CONECT   46  116  117  118
CONECT   47   48
CONECT   48  119  120  121
CONECT   49   50  122  123
CONECT   50   51
CONECT   51   52   52   53   54
CONECT   54   55
CONECT   55   56  124  125
CONECT   56   57  126  127
CONECT   57   58   59   60
CONECT   58  128  129  130
CONECT   59  131  132  133
CONECT   60  134  135  136
END
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SMILES for HMDB0289287 (PC(DiMe(9,3)/20:5(7Z,9Z,11E,13E,17Z)-3OH(5,6,15)))

[H][C@@](COC(=O)CCCCCCCCC1=C(C)C(C)=C(CCC)O1)(COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCC[C@@H](O)[C@H](O)\C=C/C=C\C=C\C=C\[C@@H](O)C\C=C/CC
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INCHI for HMDB0289287 (PC(DiMe(9,3)/20:5(7Z,9Z,11E,13E,17Z)-3OH(5,6,15)))

InChI=1S/C46H76NO12P/c1-8-10-19-26-39(48)27-20-15-11-12-16-21-28-41(49)42(50)29-24-32-46(52)58-40(36-57-60(53,54)56-34-33-47(5,6)7)35-55-45(51)31-23-18-14-13-17-22-30-44-38(4)37(3)43(59-44)25-9-2/h10-12,15-16,19-21,27-28,39-42,48-50H,8-9,13-14,17-18,22-26,29-36H2,1-7H3/b15-11+,16-12-,19-10-,27-20+,28-21-/t39-,40+,41+,42+/m0/s1
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View in JSmolView Stereo Labels
SynonymsNot Available
Chemical FormulaC46H76NO12P
Average Molecular Weight866.083
Monoisotopic Molecular Weight865.510513889
IUPAC Name(2-{[(2R)-3-{[9-(3,4-dimethyl-5-propylfuran-2-yl)nonanoyl]oxy}-2-{[(5R,6R,7Z,9Z,11E,13E,15S,17Z)-5,6,15-trihydroxyicosa-7,9,11,13,17-pentaenoyl]oxy}propyl phosphono]oxy}ethyl)trimethylazanium
Traditional Name(2-{[(2R)-3-{[9-(3,4-dimethyl-5-propylfuran-2-yl)nonanoyl]oxy}-2-{[(5R,6R,7Z,9Z,11E,13E,15S,17Z)-5,6,15-trihydroxyicosa-7,9,11,13,17-pentaenoyl]oxy}propyl phosphono]oxy}ethyl)trimethylazanium
CAS Registry NumberNot Available
SMILES
[H][C@@](COC(=O)CCCCCCCCC1=C(C)C(C)=C(CCC)O1)(COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCC[C@@H](O)[C@H](O)\C=C/C=C\C=C\C=C\[C@@H](O)C\C=C/CC
InChI Identifier
InChI=1S/C46H76NO12P/c1-8-10-19-26-39(48)27-20-15-11-12-16-21-28-41(49)42(50)29-24-32-46(52)58-40(36-57-60(53,54)56-34-33-47(5,6)7)35-55-45(51)31-23-18-14-13-17-22-30-44-38(4)37(3)43(59-44)25-9-2/h10-12,15-16,19-21,27-28,39-42,48-50H,8-9,13-14,17-18,22-26,29-36H2,1-7H3/b15-11+,16-12-,19-10-,27-20+,28-21-/t39-,40+,41+,42+/m0/s1
InChI KeyGSEVIZCYADKTEC-RRCWZSFYSA-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
logP3.5ALOGPS
logP4.11ChemAxon
logS-5.4ALOGPS
pKa (Strongest Acidic)1.86ChemAxon
pKa (Strongest Basic)-1.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count7ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area185.02 ŲChemAxon
Rotatable Bond Count36ChemAxon
Refractivity253.64 m³·mol⁻¹ChemAxon
Polarizability100.45 ųChemAxon
Number of Rings1ChemAxon
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]+296.12332859911
AllCCS[M+H-H2O]+296.02932859911
AllCCS[M+Na]+296.19432859911
AllCCS[M+NH4]+296.18232859911
AllCCS[M-H]-283.56432859911
AllCCS[M+Na-2H]-288.89432859911
AllCCS[M+HCOO]-294.7232859911
DeepCCS[M+H]+280.50230932474
DeepCCS[M-H]-278.60630932474
DeepCCS[M-2H]-312.48330932474
DeepCCS[M+Na]+286.35630932474

Predicted Kovats Retention Indices

Not Available
Spectra

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - PC(DiMe(9,3)/20:5(7Z,9Z,11E,13E,17Z)-3OH(5,6,15)) 10V, Negative-QTOFsplash10-0udi-0000000009-5e2c285a675eeb8754262021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - PC(DiMe(9,3)/20:5(7Z,9Z,11E,13E,17Z)-3OH(5,6,15)) 20V, Negative-QTOFsplash10-0udi-0011000009-28f28506cf4224ca45632021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - PC(DiMe(9,3)/20:5(7Z,9Z,11E,13E,17Z)-3OH(5,6,15)) 40V, Negative-QTOFsplash10-0udq-0099000009-24be2664a558464b26642021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - PC(DiMe(9,3)/20:5(7Z,9Z,11E,13E,17Z)-3OH(5,6,15)) 10V, Positive-QTOFsplash10-014i-0000000090-b7f45e693bdad466dc772021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - PC(DiMe(9,3)/20:5(7Z,9Z,11E,13E,17Z)-3OH(5,6,15)) 20V, Positive-QTOFsplash10-0159-0600000090-4f61ba15d5207ad753e12021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - PC(DiMe(9,3)/20:5(7Z,9Z,11E,13E,17Z)-3OH(5,6,15)) 40V, Positive-QTOFsplash10-001i-1900041030-99224fe9eafa502e91072021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - PC(DiMe(9,3)/20:5(7Z,9Z,11E,13E,17Z)-3OH(5,6,15)) 10V, Positive-QTOFsplash10-00di-0000000090-9fddb62772fe2127627e2021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - PC(DiMe(9,3)/20:5(7Z,9Z,11E,13E,17Z)-3OH(5,6,15)) 20V, Positive-QTOFsplash10-00di-0000000090-194eabcfe667873a76e52021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - PC(DiMe(9,3)/20:5(7Z,9Z,11E,13E,17Z)-3OH(5,6,15)) 40V, Positive-QTOFsplash10-01w0-0100197030-b24f4c59ffdb54cc430a2021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - PC(DiMe(9,3)/20:5(7Z,9Z,11E,13E,17Z)-3OH(5,6,15)) 10V, Positive-QTOFsplash10-000i-0000000090-eed185d15cf949830e752021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - PC(DiMe(9,3)/20:5(7Z,9Z,11E,13E,17Z)-3OH(5,6,15)) 20V, Positive-QTOFsplash10-000i-0000000090-0727a807c567abf71b552021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - PC(DiMe(9,3)/20:5(7Z,9Z,11E,13E,17Z)-3OH(5,6,15)) 40V, Positive-QTOFsplash10-0a4j-0900161930-262c2c8e30f7e4b18d1e2021-10-21Wishart 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 78 proteins in total.

Show all enzymes and transporters

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