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Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References enzymes (77)transporters (1) Show 78 proteins XML

enzymes (77)transporters (1) Show 78 proteins

Record Information

Version

5.0

Status

Predicted

Creation Date

2021-09-14 16:09:25 UTC

Update Date

2022-11-30 20:06:49 UTC

HMDB ID

HMDB0289690

Secondary Accession Numbers

None

Metabolite Identification

Common Name

PC(18:1(12Z)-O(9S,10R)/P-18:1(11Z))

Description

PC(18:1(12Z)-O(9S,10R)/P-18:1(11Z)) 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(18:1(12Z)-O(9S,10R)/P-18:1(11Z)), in particular, consists of one chain of one 9,10-epoxy-octadecenoyl at the C-1 position and one chain of 1Z,11Z-octadecadienyl 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

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI

PC(18:1(12Z)-O(9S,10R)/P-18:1(11Z))
  Mrv1652309142118092D          

 55 55  0  0  1  0            999 V2000
   -3.8020    0.3607    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9591    0.3596    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2447    0.7720    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6571    1.4866    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1679    0.0575    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -3.0969    0.7716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3824    0.3590    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6679    0.7716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9699   -0.3554    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7950   -0.3554    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4699    1.1846    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1843    0.7721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8988    1.1846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6132    0.7721    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.2007    0.0576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2744    1.6358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3277    0.3596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5121    0.7695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5121    1.5410    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2262    0.3564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -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
   -8.7968    0.7695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -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
  -10.2250    1.5410    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9391    0.3564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6532    0.7695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3673    0.3564    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
  -16.7630    0.7695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5095   -1.1965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2236   -0.7834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9377   -1.1965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6518   -0.7834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3660   -1.1965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0801   -0.7834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7942   -1.1965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5083   -0.7834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2225   -1.1965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9366   -0.7834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6507   -1.1965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4757   -1.1965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1898   -0.7834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.9039   -1.1965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.6180   -0.7834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.3321   -1.1965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.0462   -0.7834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.7604   -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
 27 29  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  2  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
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 38 39  2  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  2  0  0  0  0
 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
 51 52  1  0  0  0  0
 52 53  1  0  0  0  0
 53 54  1  0  0  0  0
 54 55  1  0  0  0  0
M  CHG  2   5  -1  14   1
M  END

HMDB0289690
     RDKit          3D
PC(18:1(12Z)-O(9S,10R)/P-18:1(11Z))
136136  0  0  0  0  0  0  0  0999 V2000
   -4.5671   -3.1186    1.3661 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1737   -3.9731    0.2094 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0534   -4.9053    0.5414 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4723   -5.8255    1.6610 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3123   -6.8120    2.0200 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8289   -7.6339    3.0860 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3761   -7.7810    4.2849 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2170   -7.1601    4.8884 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3263   -6.2603    4.1580 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7947   -5.7377    5.0479 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0089   -4.8969    4.2289 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6205   -3.7559    4.9178 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7366   -3.8018    6.4195 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3285   -2.5358    6.9191 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6080   -1.2522    6.8333 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5640   -1.0136    7.6677 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8618   -1.6709    7.6039 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7853   -1.4404    6.4827 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4093   -1.7660    5.1331 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5162   -2.9624    4.7379 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9409   -0.7940    4.2452 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6397   -1.1500    2.9357 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1399    0.1091    2.2030 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0501    0.6088    2.9583 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6001    1.7591    2.3940 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9082    2.2313    3.3481 P   0  0  0  0  0  5  0  0  0  0  0  0
   -2.5841    1.0127    3.9038 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4169    3.1908    4.6502 O   0  0  0  0  0  1  0  0  0  0  0  0
   -3.0101    3.1667    2.4498 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1158    3.4944    3.2291 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1298    4.3121    2.5018 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6027    5.5814    2.0280 N   0  0  0  0  0  4  0  0  0  0  0  0
   -4.2304    5.5129    0.6467 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6649    6.5694    2.1690 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4853    6.0538    2.8134 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9422   -0.2416    0.8884 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5261    0.3655   -0.2092 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6827    0.4058   -0.7392 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9247    1.1654   -2.0108 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4255    0.2096   -3.0728 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4493   -0.9261   -3.2874 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8476   -1.8820   -4.3544 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9003   -1.2516   -5.7330 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4766   -0.7178   -6.1174 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4940   -1.8109   -6.1354 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8818   -1.3095   -6.4830 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9525   -0.6975   -7.8215 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3052    0.5525   -8.0129 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6780    1.5456   -6.9914 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0976    2.0645   -7.1514 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3547    2.7310   -8.4707 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4516    3.9015   -8.7151 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8055    4.5331  -10.0414 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9410    5.7181  -10.3865 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3867   -2.4374    1.0181 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9247   -3.7056    2.2259 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6815   -2.5259    1.7184 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0551   -4.5117   -0.1894 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8218   -3.3021   -0.6002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1364   -4.3421    0.7978 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8554   -5.5252   -0.3672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7871   -5.3037    2.5779 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3419   -6.4096    1.2975 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1540   -7.3937    1.0567 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4599   -6.1873    2.1293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7697   -8.2311    2.8283 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9805   -8.5108    4.9670 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5551   -8.0693    5.1885 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5664   -6.7237    5.8782 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3063   -6.8718    3.3946 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6020   -4.5066    3.3257 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1861   -2.7783    4.6754 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6930   -3.6508    4.5058 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4163   -4.6128    6.7696 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2273   -4.0095    6.8981 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5728   -2.7322    8.0245 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3796   -2.4526    6.4855 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3275   -1.0223    5.7469 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3825   -0.4376    7.0469 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8178    0.1312    7.5410 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2279   -0.9347    8.7948 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8379   -2.7729    7.8508 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4635   -1.2819    8.5408 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7737   -2.0177    6.6704 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895   -0.3542    6.5212 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9159   -1.9700    2.8006 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5932   -1.4366    2.3982 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9663    0.8495    2.3388 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8343   -0.1607    3.0872 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2925    0.9078    3.9687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6555    2.5793    3.6146 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7584    4.0870    4.0961 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4878    3.7781    1.5811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9500    4.5374    3.2048 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6985    4.6422    0.1376 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5333    6.4561    0.1233 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1274    5.3936    0.5114 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3877    7.4382    1.5517 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7255    6.8663    3.2315 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6392    6.1084    1.8618 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8236    6.1068    3.8659 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2785    7.0980    2.4685 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5698    5.4621    2.6619 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2811    0.9382   -0.8009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4708   -0.1058   -0.2494 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0235    1.6817   -2.3329 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7028    1.9406   -1.7765 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3802   -0.2140   -2.6781 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6098    0.6976   -4.0325 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4343   -1.5030   -2.3236 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5779   -0.5735   -3.4580 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2149   -2.7620   -4.3395 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8913   -2.2292   -4.1496 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6614   -0.4726   -5.7837 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1512   -2.0505   -6.4537 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8161    0.1071   -5.4730 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3873   -0.3240   -7.1492 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5647   -2.3967   -5.1882 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2438   -2.5762   -6.9282 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1974   -0.6390   -5.6712 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5877   -2.2008   -6.4294 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7013   -1.3018   -8.7186 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3198    0.8911   -9.0845 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9510    2.4204   -7.0924 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5728    1.1268   -5.9842 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2976    2.7843   -6.3316 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7778    1.1679   -7.0517 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4047    3.1428   -8.4280 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3624    2.0245   -9.3219 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4076    3.5006   -8.7410 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5062    4.6366   -7.8958 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8833    4.8387   -9.9680 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7269    3.7900  -10.8568 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8964    5.3949  -10.5645 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0173    6.5131   -9.6362 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3166    6.1022  -11.3694 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
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 37 38  2  0
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 47 48  2  0
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 11  9  1  0
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 34100  1  0
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 38105  1  0
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 39107  1  0
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 51129  1  0
 52130  1  0
 52131  1  0
 53132  1  0
 53133  1  0
 54134  1  0
 54135  1  0
 54136  1  0
M  CHG  2  28  -1  32   1
M  END

PC(18:1(12Z)-O(9S,10R)/P-18:1(11Z))
  Mrv1652309142118092D          

 55 55  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
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    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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   -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
  -10.2250    1.5410    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9391    0.3564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6532    0.7695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3673    0.3564    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
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   -6.3660   -1.1965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0801   -0.7834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7942   -1.1965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -9.2225   -1.1965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9366   -0.7834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6507   -1.1965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  -12.9039   -1.1965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  -14.3321   -1.1965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  -15.7604   -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
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 18 19  2  0  0  0  0
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 20 21  1  0  0  0  0
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 22 23  1  0  0  0  0
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 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
 27 29  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  2  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
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 38 39  2  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  2  0  0  0  0
 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
 51 52  1  0  0  0  0
 52 53  1  0  0  0  0
 53 54  1  0  0  0  0
 54 55  1  0  0  0  0
M  CHG  2   5  -1  14   1
M  END
> <DATABASE_ID>
HMDB0289690

> <DATABASE_NAME>
hmdb

> <SMILES>
[H][C@@](COC(=O)CCCCCCCC1OC1C\C=C/CCCCC)(COP([O-])(=O)OCC[N+](C)(C)C)O\C=C\CCCCCCCC\C=C/CCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C44H82NO8P/c1-6-8-10-12-14-15-16-17-18-19-20-21-22-23-28-32-37-49-41(40-52-54(47,48)51-38-36-45(3,4)5)39-50-44(46)35-31-27-24-26-30-34-43-42(53-43)33-29-25-13-11-9-7-2/h15-16,25,29,32,37,41-43H,6-14,17-24,26-28,30-31,33-36,38-40H2,1-5H3/b16-15-,29-25-,37-32+/t41-,42?,43?/m1/s1

> <INCHI_KEY>
IXOSUWKFVURZEP-RBSSWNFLSA-N

> <FORMULA>
C44H82NO8P

> <MOLECULAR_WEIGHT>
784.113

> <EXACT_MASS>
783.577805602

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
136

> <JCHEM_AVERAGE_POLARIZABILITY>
95.94047544138944

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
trimethyl(2-{[(2R)-3-[(8-{3-[(2Z)-oct-2-en-1-yl]oxiran-2-yl}octanoyl)oxy]-2-[(1E,11Z)-octadeca-1,11-dien-1-yloxy]propyl phosphono]oxy}ethyl)azanium

> <ALOGPS_LOGP>
5.68

> <JCHEM_LOGP>
8.261083805194922

> <ALOGPS_LOGS>
-7.42

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.855079158578194

> <JCHEM_PKA_STRONGEST_BASIC>
-4.09765869305648

> <JCHEM_POLAR_SURFACE_AREA>
106.65

> <JCHEM_REFRACTIVITY>
236.3617

> <JCHEM_ROTATABLE_BOND_COUNT>
40

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.20e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
trimethyl(2-{[(2R)-3-[(8-{3-[(2Z)-oct-2-en-1-yl]oxiran-2-yl}octanoyl)oxy]-2-[(1E,11Z)-octadeca-1,11-dien-1-yloxy]propyl phosphono]oxy}ethyl)azanium

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0289690
     RDKit          3D
PC(18:1(12Z)-O(9S,10R)/P-18:1(11Z))
136136  0  0  0  0  0  0  0  0999 V2000
   -4.5671   -3.1186    1.3661 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1737   -3.9731    0.2094 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0534   -4.9053    0.5414 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4723   -5.8255    1.6610 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3123   -6.8120    2.0200 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8289   -7.6339    3.0860 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3761   -7.7810    4.2849 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2170   -7.1601    4.8884 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3263   -6.2603    4.1580 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7947   -5.7377    5.0479 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0089   -4.8969    4.2289 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6205   -3.7559    4.9178 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7366   -3.8018    6.4195 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3285   -2.5358    6.9191 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6080   -1.2522    6.8333 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5640   -1.0136    7.6677 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8618   -1.6709    7.6039 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7853   -1.4404    6.4827 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4093   -1.7660    5.1331 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5162   -2.9624    4.7379 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9409   -0.7940    4.2452 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  CHG  2  28  -1  32   1
M  END

HEADER    PROTEIN                                 14-SEP-21   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: PC(18:1(12Z)-O(9S,10R)/P-18:1(11Z))               
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
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HETATM    6  C   UNK     0      -5.781   1.440   0.000  0.00  0.00           C+0
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HETATM   47  C   UNK     0     -18.548  -1.462   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0     -19.881  -2.233   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0     -21.421  -2.233   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0     -22.754  -1.462   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0     -24.087  -2.233   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0     -25.420  -1.462   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0     -26.753  -2.233   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0     -28.086  -1.462   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0     -29.419  -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   29                                                  
CONECT   28   27   29                                                       
CONECT   29   27   28   30                                                  
CONECT   30   29   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36                                                            
CONECT   38   10   39                                                       
CONECT   39   38   40                                                       
CONECT   40   39   41                                                       
CONECT   41   40   42                                                       
CONECT   42   41   43                                                       
CONECT   43   42   44                                                       
CONECT   44   43   45                                                       
CONECT   45   44   46                                                       
CONECT   46   45   47                                                       
CONECT   47   46   48                                                       
CONECT   48   47   49                                                       
CONECT   49   48   50                                                       
CONECT   50   49   51                                                       
CONECT   51   50   52                                                       
CONECT   52   51   53                                                       
CONECT   53   52   54                                                       
CONECT   54   53   55                                                       
CONECT   55   54                                                            
MASTER        0    0    0    0    0    0    0    0   55    0  110    0
END

COMPND    HMDB0289690
HETATM    1  C1  UNL     1      -4.567  -3.119   1.366  1.00  0.00           C  
HETATM    2  C2  UNL     1      -4.174  -3.973   0.209  1.00  0.00           C  
HETATM    3  C3  UNL     1      -3.053  -4.905   0.541  1.00  0.00           C  
HETATM    4  C4  UNL     1      -3.472  -5.825   1.661  1.00  0.00           C  
HETATM    5  C5  UNL     1      -2.312  -6.812   2.020  1.00  0.00           C  
HETATM    6  C6  UNL     1      -2.829  -7.634   3.086  1.00  0.00           C  
HETATM    7  C7  UNL     1      -2.376  -7.781   4.285  1.00  0.00           C  
HETATM    8  C8  UNL     1      -1.217  -7.160   4.888  1.00  0.00           C  
HETATM    9  C9  UNL     1      -0.326  -6.260   4.158  1.00  0.00           C  
HETATM   10  O1  UNL     1       0.795  -5.738   5.048  1.00  0.00           O  
HETATM   11  C10 UNL     1      -0.009  -4.897   4.229  1.00  0.00           C  
HETATM   12  C11 UNL     1      -0.620  -3.756   4.918  1.00  0.00           C  
HETATM   13  C12 UNL     1      -0.737  -3.802   6.420  1.00  0.00           C  
HETATM   14  C13 UNL     1      -1.328  -2.536   6.919  1.00  0.00           C  
HETATM   15  C14 UNL     1      -0.608  -1.252   6.833  1.00  0.00           C  
HETATM   16  C15 UNL     1       0.564  -1.014   7.668  1.00  0.00           C  
HETATM   17  C16 UNL     1       1.862  -1.671   7.604  1.00  0.00           C  
HETATM   18  C17 UNL     1       2.785  -1.440   6.483  1.00  0.00           C  
HETATM   19  C18 UNL     1       2.409  -1.766   5.133  1.00  0.00           C  
HETATM   20  O2  UNL     1       2.516  -2.962   4.738  1.00  0.00           O  
HETATM   21  O3  UNL     1       1.941  -0.794   4.245  1.00  0.00           O  
HETATM   22  C19 UNL     1       1.640  -1.150   2.936  1.00  0.00           C  
HETATM   23  C20 UNL     1       1.140   0.109   2.203  1.00  0.00           C  
HETATM   24  C21 UNL     1      -0.050   0.609   2.958  1.00  0.00           C  
HETATM   25  O4  UNL     1      -0.600   1.759   2.394  1.00  0.00           O  
HETATM   26  P1  UNL     1      -1.908   2.231   3.348  1.00  0.00           P  
HETATM   27  O5  UNL     1      -2.584   1.013   3.904  1.00  0.00           O  
HETATM   28  O6  UNL     1      -1.417   3.191   4.650  1.00  0.00           O1-
HETATM   29  O7  UNL     1      -3.010   3.167   2.450  1.00  0.00           O  
HETATM   30  C22 UNL     1      -4.116   3.494   3.229  1.00  0.00           C  
HETATM   31  C23 UNL     1      -5.130   4.312   2.502  1.00  0.00           C  
HETATM   32  N1  UNL     1      -4.603   5.581   2.028  1.00  0.00           N1+
HETATM   33  C24 UNL     1      -4.230   5.513   0.647  1.00  0.00           C  
HETATM   34  C25 UNL     1      -5.665   6.569   2.169  1.00  0.00           C  
HETATM   35  C26 UNL     1      -3.485   6.054   2.813  1.00  0.00           C  
HETATM   36  O8  UNL     1       0.942  -0.242   0.888  1.00  0.00           O  
HETATM   37  C27 UNL     1       0.526   0.366  -0.209  1.00  0.00           C  
HETATM   38  C28 UNL     1      -0.683   0.406  -0.739  1.00  0.00           C  
HETATM   39  C29 UNL     1      -0.925   1.165  -2.011  1.00  0.00           C  
HETATM   40  C30 UNL     1      -1.425   0.210  -3.073  1.00  0.00           C  
HETATM   41  C31 UNL     1      -0.449  -0.926  -3.287  1.00  0.00           C  
HETATM   42  C32 UNL     1      -0.848  -1.882  -4.354  1.00  0.00           C  
HETATM   43  C33 UNL     1      -0.900  -1.252  -5.733  1.00  0.00           C  
HETATM   44  C34 UNL     1       0.477  -0.718  -6.117  1.00  0.00           C  
HETATM   45  C35 UNL     1       1.494  -1.811  -6.135  1.00  0.00           C  
HETATM   46  C36 UNL     1       2.882  -1.310  -6.483  1.00  0.00           C  
HETATM   47  C37 UNL     1       2.952  -0.697  -7.821  1.00  0.00           C  
HETATM   48  C38 UNL     1       3.305   0.552  -8.013  1.00  0.00           C  
HETATM   49  C39 UNL     1       3.678   1.546  -6.991  1.00  0.00           C  
HETATM   50  C40 UNL     1       5.098   2.064  -7.151  1.00  0.00           C  
HETATM   51  C41 UNL     1       5.355   2.731  -8.471  1.00  0.00           C  
HETATM   52  C42 UNL     1       4.452   3.901  -8.715  1.00  0.00           C  
HETATM   53  C43 UNL     1       4.805   4.533 -10.041  1.00  0.00           C  
HETATM   54  C44 UNL     1       3.941   5.718 -10.386  1.00  0.00           C  
HETATM   55  H1  UNL     1      -5.387  -2.437   1.018  1.00  0.00           H  
HETATM   56  H2  UNL     1      -4.925  -3.706   2.226  1.00  0.00           H  
HETATM   57  H3  UNL     1      -3.681  -2.526   1.718  1.00  0.00           H  
HETATM   58  H4  UNL     1      -5.055  -4.512  -0.189  1.00  0.00           H  
HETATM   59  H5  UNL     1      -3.822  -3.302  -0.600  1.00  0.00           H  
HETATM   60  H6  UNL     1      -2.136  -4.342   0.798  1.00  0.00           H  
HETATM   61  H7  UNL     1      -2.855  -5.525  -0.367  1.00  0.00           H  
HETATM   62  H8  UNL     1      -3.787  -5.304   2.578  1.00  0.00           H  
HETATM   63  H9  UNL     1      -4.342  -6.410   1.298  1.00  0.00           H  
HETATM   64  H10 UNL     1      -2.154  -7.394   1.057  1.00  0.00           H  
HETATM   65  H11 UNL     1      -1.460  -6.187   2.129  1.00  0.00           H  
HETATM   66  H12 UNL     1      -3.770  -8.231   2.828  1.00  0.00           H  
HETATM   67  H13 UNL     1      -2.980  -8.511   4.967  1.00  0.00           H  
HETATM   68  H14 UNL     1      -0.555  -8.069   5.189  1.00  0.00           H  
HETATM   69  H15 UNL     1      -1.566  -6.724   5.878  1.00  0.00           H  
HETATM   70  H16 UNL     1       0.306  -6.872   3.395  1.00  0.00           H  
HETATM   71  H17 UNL     1       0.602  -4.507   3.326  1.00  0.00           H  
HETATM   72  H18 UNL     1      -0.186  -2.778   4.675  1.00  0.00           H  
HETATM   73  H19 UNL     1      -1.693  -3.651   4.506  1.00  0.00           H  
HETATM   74  H20 UNL     1      -1.416  -4.613   6.770  1.00  0.00           H  
HETATM   75  H21 UNL     1       0.227  -4.009   6.898  1.00  0.00           H  
HETATM   76  H22 UNL     1      -1.573  -2.732   8.024  1.00  0.00           H  
HETATM   77  H23 UNL     1      -2.380  -2.453   6.486  1.00  0.00           H  
HETATM   78  H24 UNL     1      -0.328  -1.022   5.747  1.00  0.00           H  
HETATM   79  H25 UNL     1      -1.382  -0.438   7.047  1.00  0.00           H  
HETATM   80  H26 UNL     1       0.818   0.131   7.541  1.00  0.00           H  
HETATM   81  H27 UNL     1       0.228  -0.935   8.795  1.00  0.00           H  
HETATM   82  H28 UNL     1       1.838  -2.773   7.851  1.00  0.00           H  
HETATM   83  H29 UNL     1       2.463  -1.282   8.541  1.00  0.00           H  
HETATM   84  H30 UNL     1       3.774  -2.018   6.670  1.00  0.00           H  
HETATM   85  H31 UNL     1       3.190  -0.354   6.521  1.00  0.00           H  
HETATM   86  H32 UNL     1       0.916  -1.970   2.801  1.00  0.00           H  
HETATM   87  H33 UNL     1       2.593  -1.437   2.398  1.00  0.00           H  
HETATM   88  H34 UNL     1       1.966   0.849   2.339  1.00  0.00           H  
HETATM   89  H35 UNL     1      -0.834  -0.161   3.087  1.00  0.00           H  
HETATM   90  H36 UNL     1       0.293   0.908   3.969  1.00  0.00           H  
HETATM   91  H37 UNL     1      -4.655   2.579   3.615  1.00  0.00           H  
HETATM   92  H38 UNL     1      -3.758   4.087   4.096  1.00  0.00           H  
HETATM   93  H39 UNL     1      -5.488   3.778   1.581  1.00  0.00           H  
HETATM   94  H40 UNL     1      -5.950   4.537   3.205  1.00  0.00           H  
HETATM   95  H41 UNL     1      -4.699   4.642   0.138  1.00  0.00           H  
HETATM   96  H42 UNL     1      -4.533   6.456   0.123  1.00  0.00           H  
HETATM   97  H43 UNL     1      -3.127   5.394   0.511  1.00  0.00           H  
HETATM   98  H44 UNL     1      -5.388   7.438   1.552  1.00  0.00           H  
HETATM   99  H45 UNL     1      -5.726   6.866   3.232  1.00  0.00           H  
HETATM  100  H46 UNL     1      -6.639   6.108   1.862  1.00  0.00           H  
HETATM  101  H47 UNL     1      -3.824   6.107   3.866  1.00  0.00           H  
HETATM  102  H48 UNL     1      -3.279   7.098   2.468  1.00  0.00           H  
HETATM  103  H49 UNL     1      -2.570   5.462   2.662  1.00  0.00           H  
HETATM  104  H50 UNL     1       1.281   0.938  -0.801  1.00  0.00           H  
HETATM  105  H51 UNL     1      -1.471  -0.106  -0.249  1.00  0.00           H  
HETATM  106  H52 UNL     1      -0.024   1.682  -2.333  1.00  0.00           H  
HETATM  107  H53 UNL     1      -1.703   1.941  -1.777  1.00  0.00           H  
HETATM  108  H54 UNL     1      -2.380  -0.214  -2.678  1.00  0.00           H  
HETATM  109  H55 UNL     1      -1.610   0.698  -4.032  1.00  0.00           H  
HETATM  110  H56 UNL     1      -0.434  -1.503  -2.324  1.00  0.00           H  
HETATM  111  H57 UNL     1       0.578  -0.573  -3.458  1.00  0.00           H  
HETATM  112  H58 UNL     1      -0.215  -2.762  -4.339  1.00  0.00           H  
HETATM  113  H59 UNL     1      -1.891  -2.229  -4.150  1.00  0.00           H  
HETATM  114  H60 UNL     1      -1.661  -0.473  -5.784  1.00  0.00           H  
HETATM  115  H61 UNL     1      -1.151  -2.051  -6.454  1.00  0.00           H  
HETATM  116  H62 UNL     1       0.816   0.107  -5.473  1.00  0.00           H  
HETATM  117  H63 UNL     1       0.387  -0.324  -7.149  1.00  0.00           H  
HETATM  118  H64 UNL     1       1.565  -2.397  -5.188  1.00  0.00           H  
HETATM  119  H65 UNL     1       1.244  -2.576  -6.928  1.00  0.00           H  
HETATM  120  H66 UNL     1       3.197  -0.639  -5.671  1.00  0.00           H  
HETATM  121  H67 UNL     1       3.588  -2.201  -6.429  1.00  0.00           H  
HETATM  122  H68 UNL     1       2.701  -1.302  -8.719  1.00  0.00           H  
HETATM  123  H69 UNL     1       3.320   0.891  -9.084  1.00  0.00           H  
HETATM  124  H70 UNL     1       2.951   2.420  -7.092  1.00  0.00           H  
HETATM  125  H71 UNL     1       3.573   1.127  -5.984  1.00  0.00           H  
HETATM  126  H72 UNL     1       5.298   2.784  -6.332  1.00  0.00           H  
HETATM  127  H73 UNL     1       5.778   1.168  -7.052  1.00  0.00           H  
HETATM  128  H74 UNL     1       6.405   3.143  -8.428  1.00  0.00           H  
HETATM  129  H75 UNL     1       5.362   2.025  -9.322  1.00  0.00           H  
HETATM  130  H76 UNL     1       3.408   3.501  -8.741  1.00  0.00           H  
HETATM  131  H77 UNL     1       4.506   4.637  -7.896  1.00  0.00           H  
HETATM  132  H78 UNL     1       5.883   4.839  -9.968  1.00  0.00           H  
HETATM  133  H79 UNL     1       4.727   3.790 -10.857  1.00  0.00           H  
HETATM  134  H80 UNL     1       2.896   5.395 -10.564  1.00  0.00           H  
HETATM  135  H81 UNL     1       4.017   6.513  -9.636  1.00  0.00           H  
HETATM  136  H82 UNL     1       4.317   6.102 -11.369  1.00  0.00           H  
CONECT    1    2   55   56   57
CONECT    2    3   58   59
CONECT    3    4   60   61
CONECT    4    5   62   63
CONECT    5    6   64   65
CONECT    6    7    7   66
CONECT    7    8   67
CONECT    8    9   68   69
CONECT    9   10   11   70
CONECT   10   11
CONECT   11   12   71
CONECT   12   13   72   73
CONECT   13   14   74   75
CONECT   14   15   76   77
CONECT   15   16   78   79
CONECT   16   17   80   81
CONECT   17   18   82   83
CONECT   18   19   84   85
CONECT   19   20   20   21
CONECT   21   22
CONECT   22   23   86   87
CONECT   23   24   36   88
CONECT   24   25   89   90
CONECT   25   26
CONECT   26   27   27   28   29
CONECT   29   30
CONECT   30   31   91   92
CONECT   31   32   93   94
CONECT   32   33   34   35
CONECT   33   95   96   97
CONECT   34   98   99  100
CONECT   35  101  102  103
CONECT   36   37
CONECT   37   38   38  104
CONECT   38   39  105
CONECT   39   40  106  107
CONECT   40   41  108  109
CONECT   41   42  110  111
CONECT   42   43  112  113
CONECT   43   44  114  115
CONECT   44   45  116  117
CONECT   45   46  118  119
CONECT   46   47  120  121
CONECT   47   48   48  122
CONECT   48   49  123
CONECT   49   50  124  125
CONECT   50   51  126  127
CONECT   51   52  128  129
CONECT   52   53  130  131
CONECT   53   54  132  133
CONECT   54  134  135  136
END

HMDB0289690
     RDKit          3D
PC(18:1(12Z)-O(9S,10R)/P-18:1(11Z))
136136  0  0  0  0  0  0  0  0999 V2000
   -4.5671   -3.1186    1.3661 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1737   -3.9731    0.2094 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0534   -4.9053    0.5414 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4723   -5.8255    1.6610 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3123   -6.8120    2.0200 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8289   -7.6339    3.0860 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3761   -7.7810    4.2849 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2170   -7.1601    4.8884 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3263   -6.2603    4.1580 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7947   -5.7377    5.0479 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0089   -4.8969    4.2289 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6205   -3.7559    4.9178 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7366   -3.8018    6.4195 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3285   -2.5358    6.9191 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6080   -1.2522    6.8333 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5640   -1.0136    7.6677 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8618   -1.6709    7.6039 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7853   -1.4404    6.4827 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4093   -1.7660    5.1331 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5162   -2.9624    4.7379 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9409   -0.7940    4.2452 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  CHG  2  28  -1  32   1
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₄₄H₈₂NO₈P

Average Molecular Weight

784.113

Monoisotopic Molecular Weight

783.577805602

IUPAC Name

trimethyl(2-{[(2R)-3-[(8-{3-[(2Z)-oct-2-en-1-yl]oxiran-2-yl}octanoyl)oxy]-2-[(1E,11Z)-octadeca-1,11-dien-1-yloxy]propyl phosphono]oxy}ethyl)azanium

Traditional Name

trimethyl(2-{[(2R)-3-[(8-{3-[(2Z)-oct-2-en-1-yl]oxiran-2-yl}octanoyl)oxy]-2-[(1E,11Z)-octadeca-1,11-dien-1-yloxy]propyl phosphono]oxy}ethyl)azanium

CAS Registry Number

Not Available

SMILES

[H][C@@](COC(=O)CCCCCCCC1OC1C\C=C/CCCCC)(COP([O-])(=O)OCC[N+](C)(C)C)O\C=C\CCCCCCCC\C=C/CCCCCC

InChI Identifier

InChI=1S/C44H82NO8P/c1-6-8-10-12-14-15-16-17-18-19-20-21-22-23-28-32-37-49-41(40-52-54(47,48)51-38-36-45(3,4)5)39-50-44(46)35-31-27-24-26-30-34-43-42(53-43)33-29-25-13-11-9-7-2/h15-16,25,29,32,37,41-43H,6-14,17-24,26-28,30-31,33-36,38-40H2,1-5H3/b16-15-,29-25-,37-32+/t41-,42?,43?/m1/s1

InChI Key

IXOSUWKFVURZEP-RBSSWNFLSA-N

Chemical Taxonomy

Classification

Not classified

Ontology

Physiological effect

Health effect

Cancer

Breast cancer (PMID: 9468591)
Cervical cancer (PMID: 26566624)

Ulcerative colitis (PMID: 33440385)
Atherosclerosis (PMID: 21475195)

Disposition

Biological location

Cellular substructure

Organelle

endoplasmic reticulum (HMDB: HMDB0289690)

golgi apparatus membrane (HMDB: HMDB0289690)
cell membrane (HMDB: HMDB0289690)

Cell

All cells and tissues (HMDB: HMDB0289690)

Process

Naturally occurring process

Biological process

Biochemical pathway

Metabolic pathway

Phosphatidylcholine Biosynthesis (HMDB: HMDB0289690)

Signaling pathway

Apoptosis (PMID: 23350810)

Biochemical process

Lipid transport (PMID: 21979151)

Cellular process

Apoptosis (PMID: 23350810)
Cell proliferation (PMID: 23350810)

Role

Biological role

Nutrient

Nutrient (PMID: 28411170)

Industrial application

Pharmaceutical industry

Biomarker

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	5.68	ALOGPS
logP	8.26	ChemAxon
logS	-7.4	ALOGPS
pKa (Strongest Acidic)	1.86	ChemAxon
pKa (Strongest Basic)	-4.1	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	106.65 Å²	ChemAxon
Rotatable Bond Count	40	ChemAxon
Refractivity	236.36 m³·mol⁻¹	ChemAxon
Polarizability	95.94 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
AllCCS	[M+H]+	291.753	32859911
AllCCS	[M+H-H2O]+	291.742	32859911
AllCCS	[M+Na]+	291.721	32859911
AllCCS	[M+NH4]+	291.732	32859911
AllCCS	[M-H]-	278.755	32859911
AllCCS	[M+Na-2H]-	283.563	32859911
AllCCS	[M+HCOO]-	288.848	32859911
DeepCCS	[M+H]+	292.978	30932474
DeepCCS	[M-H]-	290.264	30932474
DeepCCS	[M-2H]-	324.478	30932474
DeepCCS	[M+Na]+	300.295	30932474

Predicted Kovats Retention Indices

Not Available

Spectra

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

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

Showing metabocard for PC(18:1(12Z)-O(9S,10R)/P-18:1(11Z)) (HMDB0289690)

MOL for HMDB0289690 (PC(18:1(12Z)-O(9S,10R)/P-18:1(11Z)))

3D MOL for HMDB0289690 (PC(18:1(12Z)-O(9S,10R)/P-18:1(11Z)))

3D SDF for HMDB0289690 (PC(18:1(12Z)-O(9S,10R)/P-18:1(11Z)))

3D-SDF for HMDB0289690 (PC(18:1(12Z)-O(9S,10R)/P-18:1(11Z)))

PDB for HMDB0289690 (PC(18:1(12Z)-O(9S,10R)/P-18:1(11Z)))

3D PDB for HMDB0289690 (PC(18:1(12Z)-O(9S,10R)/P-18:1(11Z)))

SMILES for HMDB0289690 (PC(18:1(12Z)-O(9S,10R)/P-18:1(11Z)))

INCHI for HMDB0289690 (PC(18:1(12Z)-O(9S,10R)/P-18:1(11Z)))

Structure for HMDB0289690 (PC(18:1(12Z)-O(9S,10R)/P-18:1(11Z)))

3D Structure for HMDB0289690 (PC(18:1(12Z)-O(9S,10R)/P-18:1(11Z)))

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Enzymes

Transporters