Hmdb loader

Showing metabocard for PC(16:1(9Z)/LTE4) (HMDB0286033)

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IdentificationTaxonomyOntologyPhysical propertiesSpectraBiological propertiesConcentrationsLinksReferencesenzymes (77)transporters (1) Show 78 proteinsXML
enzymes (77)transporters (1) Show 78 proteins
Record Information
Version5.0
StatusPredicted
Creation Date2021-09-14 06:55:01 UTC
Update Date2022-11-30 20:05:15 UTC
HMDB IDHMDB0286033
Secondary Accession NumbersNone
Metabolite Identification
Common NamePC(16:1(9Z)/LTE4)
DescriptionPC(16:1(9Z)/LTE4) 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(16:1(9Z)/LTE4), in particular, consists of one chain of one 9Z-hexadecenoyl at the C-1 position and one chain of Leukotriene E4 at the C-2 position. Phospholipids are ubiquitous in nature and are key components of the lipid bilayer of cells, as well as being involved in metabolism and signaling. Similarly to what occurs with phospholipids, the fatty acid distribution at the C-1 and C-2 positions of glycerol within oxidized phospholipids is continually in flux, owing to phospholipid degradation and the continuous phospholipid remodeling that occurs while these molecules are in membranes. Oxidized PCs can be synthesized via three different routes. In one route, the oxidized PC is synthetized de novo following the same mechanisms as for PCs but incorporating oxidized acyl chains (PMID: 33329396 ). An alternative is the transacylation of one of the non-oxidated acyl chains with an oxidated acylCoA (PMID: 33329396 ). The third pathway results from the oxidation of the acyl chain while still attached to the PC backbone, mainely through the action of LOX (PMID: 33329396 ).
Structure
Thumb
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0286033 (PC(16:1(9Z)/LTE4))


  Mrv1652309072122302D          

 62 61  0  0  1  0            999 V2000
   10.0629   -8.4796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6255   -9.0830    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   11.2289   -8.5203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0222   -9.6456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1882   -9.6863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9471  -10.4753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5098  -11.0786    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2686  -11.8675    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   12.0576  -12.1087    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   10.4797  -11.6264    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0275  -12.6565    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2236  -12.8422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9825  -13.6311    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.1786  -13.8168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6159  -13.2134    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8121  -13.3991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5709  -14.1880    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2494  -12.7957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4456  -12.9814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8829  -12.3781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0790  -12.5637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5163  -11.9604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125  -12.1460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1498  -11.5427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3460  -11.7283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1048  -12.5173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6675  -13.1206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4264  -13.9096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.7479  -15.3019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3106  -15.9052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0694  -16.6942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5452  -14.2345    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3490  -14.0488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5902  -13.2598    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9117  -14.6521    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.6705  -15.4411    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.7155  -14.4665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2782  -15.0698    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   14.0821  -14.8842    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.6448  -15.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4486  -15.3019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0113  -15.9052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8151  -15.7196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3778  -16.3229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1817  -16.1373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4228  -15.3483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2267  -15.1626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4678  -14.3737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9051  -13.7704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1463  -12.9814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5836  -12.3781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8247  -11.5891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2621  -10.9858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3232  -14.0952    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.7605  -13.4919    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.1271  -13.9096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3682  -13.1206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1721  -12.9350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4132  -12.1460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8505  -11.5427    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.2171  -11.9604    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  8 11  1  0  0  0  0
 11 12  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
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 13 33  1  6  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 34 36  1  0  0  0  0
 36 37  1  6  0  0  0
 36 38  1  0  0  0  0
 38 39  1  0  0  0  0
 40 39  1  1  0  0  0
 40 41  1  0  0  0  0
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 43 44  2  0  0  0  0
 44 45  1  0  0  0  0
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 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
 40 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  1  0  0  0  0
 59 60  1  0  0  0  0
 60 61  2  0  0  0  0
 60 62  1  0  0  0  0
M  CHG  2   2   1   9  -1
M  END
Download

3D MOL for HMDB0286033 (PC(16:1(9Z)/LTE4))

HMDB0286033
     RDKit          3D
PC(16:1(9Z)/LTE4)
145144  0  0  0  0  0  0  0  0999 V2000
    7.0686   -0.9538   -6.2818 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7358   -2.0668   -5.3285 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2066   -3.2896   -5.9415 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9839   -3.2637   -6.7444 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7036   -2.8308   -6.1300 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6496   -1.4791   -5.5891 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3855   -1.2282   -4.3315 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1171   -2.2862   -3.3312 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7672   -2.1782   -2.7599 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4912   -2.0291   -1.5067 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5442   -1.9526   -0.5114 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1591   -1.8012    0.7489 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1199   -1.7120    1.8418 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6461   -1.5717    3.0499 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3524   -1.4564    4.3342 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4498   -0.2897    5.3972 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.7283    1.4136    5.0455 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4125    1.9743    3.7307 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7558    3.4409    3.7357 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0428    1.9094    3.2109 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5264    0.8976    2.6853 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1834    3.0268    3.2647 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1249    3.0053    2.7248 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2115    4.1149    1.6658 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1890    3.8156    0.7486 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1487    4.6213   -0.3595 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5341    5.6418   -0.4822 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2540    4.1300   -1.1882 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8721    3.1154   -2.1838 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0477    3.5161   -3.3153 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2878    4.1165   -3.1938 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8257    4.3206   -4.6072 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9960    3.1100   -5.4200 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0111    2.0904   -4.8740 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3423    2.6562   -4.7943 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0427    2.7530   -3.7090 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5708    2.2947   -2.4172 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5023    1.2231   -1.8125 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5861    0.0218   -2.6810 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4881   -1.0640   -2.1419 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9786   -1.5366   -0.7898 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8764   -2.6510   -0.2713 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2170    3.1050    3.7537 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1004    2.0073    4.5974 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3152    2.0122    5.7841 P   0  0  0  0  0  5  0  0  0  0  0  0
   -3.9068    3.3896    5.8008 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6436    1.6943    7.3118 O   0  0  0  0  0  1  0  0  0  0  0  0
   -4.4576    0.8054    5.4964 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0981    0.4129    6.6783 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1110   -0.6652    6.4340 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6069   -1.8767    5.8776 N   0  0  0  0  0  4  0  0  0  0  0  0
   -6.2481   -3.0602    6.4389 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1698   -1.9616    5.9702 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9479   -1.8988    4.4477 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5624   -2.7411    5.0688 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4068   -3.4259    5.3855 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6736   -3.6197    4.5381 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0170   -2.9453    4.5775 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1305   -3.8196    4.1165 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3290   -5.0057    4.9292 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6648   -5.2217    5.9584 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2980   -5.9409    4.5498 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3741   -0.8906   -7.1367 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0900   -1.0346   -6.7047 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0251    0.0126   -5.7328 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1635   -1.7383   -4.4467 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7491   -2.3487   -4.8782 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0752   -4.0660   -5.1291 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0100   -3.7695   -6.5942 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1512   -2.7736   -7.7623 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8046   -4.3482   -7.0635 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2415   -3.6303   -5.4980 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9532   -2.8433   -7.0209 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8260   -0.6068   -6.2225 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3461   -0.1939   -3.9344 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9268   -2.1203   -2.5484 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2535   -3.3116   -3.6603 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9127   -2.2311   -3.4578 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4141   -1.9577   -1.1817 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5771   -2.0076   -0.6836 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0793   -1.7459    0.9692 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1794   -1.7606    1.6946 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5421   -1.5456    3.1532 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3787   -1.0485    4.1126 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8148    1.7202    5.2735 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1818    2.0499    5.8345 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1568    1.5739    2.9925 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  CHG  2  47  -1  51   1
M  END
Download

3D SDF for HMDB0286033 (PC(16:1(9Z)/LTE4))


  Mrv1652309072122302D          

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M  CHG  2   2   1   9  -1
M  END
> <DATABASE_ID>
HMDB0286033

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C47H83N2O11PS/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-35-46(53)57-38-41(39-59-61(55,56)58-37-36-49(3,4)5)60-47(54)42(48)40-62-44(43(50)32-31-34-45(51)52)33-29-27-25-23-21-19-17-15-13-11-9-7-2/h15-18,21,23,25,27,29,33,41-44,50H,6-14,19-20,22,24,26,28,30-32,34-40,48H2,1-5H3,(H-,51,52,55,56)/b17-15-,18-16-,23-21-,27-25+,33-29+/t41-,42+,43+,44-/m1/s1

> <INCHI_KEY>
AUJXZIZNGHDDJF-NKDVTFHISA-N

> <FORMULA>
C47H83N2O11PS

> <MOLECULAR_WEIGHT>
915.22

> <EXACT_MASS>
914.545519673

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
145

> <JCHEM_AVERAGE_POLARIZABILITY>
106.1827773016814

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2-{[(2R)-2-{[(2R)-2-amino-3-{[(4S,5R,6E,8E,10Z,13Z)-1-carboxy-4-hydroxynonadeca-6,8,10,13-tetraen-5-yl]sulfanyl}propanoyl]oxy}-3-[(9Z)-hexadec-9-enoyloxy]propyl phosphono]oxy}ethyl)trimethylazanium

> <ALOGPS_LOGP>
2.49

> <JCHEM_LOGP>
4.839712035082784

> <ALOGPS_LOGS>
-7.10

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
4.153181394595635

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8528654076255733

> <JCHEM_PKA_STRONGEST_BASIC>
7.028973745919048

> <JCHEM_POLAR_SURFACE_AREA>
194.74

> <JCHEM_REFRACTIVITY>
267.5178000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
43

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.69e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2-{[(2R)-2-{[(2R)-2-amino-3-{[(4S,5R,6E,8E,10Z,13Z)-1-carboxy-4-hydroxynonadeca-6,8,10,13-tetraen-5-yl]sulfanyl}propanoyl]oxy}-3-[(9Z)-hexadec-9-enoyloxy]propyl phosphono]oxy}ethyl)trimethylazanium

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0286033 (PC(16:1(9Z)/LTE4))

HMDB0286033
     RDKit          3D
PC(16:1(9Z)/LTE4)
145144  0  0  0  0  0  0  0  0999 V2000
    7.0686   -0.9538   -6.2818 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  CHG  2  47  -1  51   1
M  END
Download

PDB for HMDB0286033 (PC(16:1(9Z)/LTE4))

HEADER    PROTEIN                                 07-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   07-SEP-21         0                                  
HETATM    1  C   UNK     0      18.784 -15.829   0.000  0.00  0.00           C+0
HETATM    2  N   UNK     0      19.834 -16.955   0.000  0.00  0.00           N+1
HETATM    3  C   UNK     0      20.961 -15.904   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      18.708 -18.005   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      20.885 -18.081   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      20.435 -19.554   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      21.485 -20.680   0.000  0.00  0.00           O+0
HETATM    8  P   UNK     0      21.035 -22.153   0.000  0.00  0.00           P+0
HETATM    9  O   UNK     0      22.507 -22.603   0.000  0.00  0.00           O-1
HETATM   10  O   UNK     0      19.562 -21.703   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0      20.585 -23.625   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0      19.084 -23.972   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      18.634 -25.445   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      17.133 -25.791   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      16.083 -24.665   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0      14.583 -25.012   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      14.132 -26.484   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0      13.532 -23.885   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      12.032 -24.232   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      10.981 -23.106   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       9.481 -23.452   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       8.431 -22.326   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       6.930 -22.673   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       5.880 -21.546   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       4.379 -21.893   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       3.929 -23.366   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       4.979 -24.492   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       4.529 -25.965   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       5.580 -27.091   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       5.129 -28.564   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       6.180 -29.690   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       5.730 -31.162   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      19.684 -26.571   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0      21.185 -26.224   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0      21.635 -24.752   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0      22.235 -27.351   0.000  0.00  0.00           C+0
HETATM   37  N   UNK     0      21.785 -28.823   0.000  0.00  0.00           N+0
HETATM   38  C   UNK     0      23.736 -27.004   0.000  0.00  0.00           C+0
HETATM   39  S   UNK     0      24.786 -28.130   0.000  0.00  0.00           S+0
HETATM   40  C   UNK     0      26.287 -27.784   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      27.337 -28.910   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      28.837 -28.564   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      29.888 -29.690   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      31.388 -29.343   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      32.439 -30.469   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      33.939 -30.123   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      34.389 -28.650   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      35.890 -28.304   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      36.340 -26.831   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      35.290 -25.705   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      35.740 -24.232   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      34.689 -23.106   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      35.140 -21.633   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      34.089 -20.507   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      26.737 -26.311   0.000  0.00  0.00           C+0
HETATM   56  O   UNK     0      25.686 -25.185   0.000  0.00  0.00           O+0
HETATM   57  C   UNK     0      28.237 -25.965   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0      28.687 -24.492   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0      30.188 -24.145   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0      30.638 -22.673   0.000  0.00  0.00           C+0
HETATM   61  O   UNK     0      29.588 -21.546   0.000  0.00  0.00           O+0
HETATM   62  O   UNK     0      32.139 -22.326   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    4    5                                             
CONECT    3    2                                                            
CONECT    4    2                                                            
CONECT    5    2    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   10   11                                             
CONECT    9    8                                                            
CONECT   10    8                                                            
CONECT   11    8   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14   33                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31                                                            
CONECT   33   13   34                                                       
CONECT   34   33   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34   37   38                                                  
CONECT   37   36                                                            
CONECT   38   36   39                                                       
CONECT   39   38   40                                                       
CONECT   40   39   41   55                                                  
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                                                            
CONECT   55   40   56   57                                                  
CONECT   56   55                                                            
CONECT   57   55   58                                                       
CONECT   58   57   59                                                       
CONECT   59   58   60                                                       
CONECT   60   59   61   62                                                  
CONECT   61   60                                                            
CONECT   62   60                                                            
MASTER        0    0    0    0    0    0    0    0   62    0  122    0
END
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3D PDB for HMDB0286033 (PC(16:1(9Z)/LTE4))

COMPND    HMDB0286033
HETATM    1  C1  UNL     1       7.069  -0.954  -6.282  1.00  0.00           C  
HETATM    2  C2  UNL     1       6.736  -2.067  -5.329  1.00  0.00           C  
HETATM    3  C3  UNL     1       6.207  -3.290  -5.942  1.00  0.00           C  
HETATM    4  C4  UNL     1       4.984  -3.264  -6.744  1.00  0.00           C  
HETATM    5  C5  UNL     1       3.704  -2.831  -6.130  1.00  0.00           C  
HETATM    6  C6  UNL     1       3.650  -1.479  -5.589  1.00  0.00           C  
HETATM    7  C7  UNL     1       3.386  -1.228  -4.331  1.00  0.00           C  
HETATM    8  C8  UNL     1       3.117  -2.286  -3.331  1.00  0.00           C  
HETATM    9  C9  UNL     1       1.767  -2.178  -2.760  1.00  0.00           C  
HETATM   10  C10 UNL     1       1.491  -2.029  -1.507  1.00  0.00           C  
HETATM   11  C11 UNL     1       2.544  -1.953  -0.511  1.00  0.00           C  
HETATM   12  C12 UNL     1       2.159  -1.801   0.749  1.00  0.00           C  
HETATM   13  C13 UNL     1       3.120  -1.712   1.842  1.00  0.00           C  
HETATM   14  C14 UNL     1       2.646  -1.572   3.050  1.00  0.00           C  
HETATM   15  C15 UNL     1       3.352  -1.456   4.334  1.00  0.00           C  
HETATM   16  S1  UNL     1       2.450  -0.290   5.397  1.00  0.00           S  
HETATM   17  C16 UNL     1       2.728   1.414   5.046  1.00  0.00           C  
HETATM   18  C17 UNL     1       2.412   1.974   3.731  1.00  0.00           C  
HETATM   19  N1  UNL     1       2.756   3.441   3.736  1.00  0.00           N  
HETATM   20  C18 UNL     1       1.043   1.909   3.211  1.00  0.00           C  
HETATM   21  O1  UNL     1       0.526   0.898   2.685  1.00  0.00           O  
HETATM   22  O2  UNL     1       0.183   3.027   3.265  1.00  0.00           O  
HETATM   23  C19 UNL     1      -1.125   3.005   2.725  1.00  0.00           C  
HETATM   24  C20 UNL     1      -1.212   4.115   1.666  1.00  0.00           C  
HETATM   25  O3  UNL     1      -0.189   3.816   0.749  1.00  0.00           O  
HETATM   26  C21 UNL     1       0.149   4.621  -0.359  1.00  0.00           C  
HETATM   27  O4  UNL     1      -0.534   5.642  -0.482  1.00  0.00           O  
HETATM   28  C22 UNL     1       1.254   4.130  -1.188  1.00  0.00           C  
HETATM   29  C23 UNL     1       0.872   3.115  -2.184  1.00  0.00           C  
HETATM   30  C24 UNL     1       0.048   3.516  -3.315  1.00  0.00           C  
HETATM   31  C25 UNL     1      -1.288   4.117  -3.194  1.00  0.00           C  
HETATM   32  C26 UNL     1      -1.826   4.321  -4.607  1.00  0.00           C  
HETATM   33  C27 UNL     1      -1.996   3.110  -5.420  1.00  0.00           C  
HETATM   34  C28 UNL     1      -3.011   2.090  -4.874  1.00  0.00           C  
HETATM   35  C29 UNL     1      -4.342   2.656  -4.794  1.00  0.00           C  
HETATM   36  C30 UNL     1      -5.043   2.753  -3.709  1.00  0.00           C  
HETATM   37  C31 UNL     1      -4.571   2.295  -2.417  1.00  0.00           C  
HETATM   38  C32 UNL     1      -5.502   1.223  -1.812  1.00  0.00           C  
HETATM   39  C33 UNL     1      -5.586   0.022  -2.681  1.00  0.00           C  
HETATM   40  C34 UNL     1      -6.488  -1.064  -2.142  1.00  0.00           C  
HETATM   41  C35 UNL     1      -5.979  -1.537  -0.790  1.00  0.00           C  
HETATM   42  C36 UNL     1      -6.876  -2.651  -0.271  1.00  0.00           C  
HETATM   43  C37 UNL     1      -2.217   3.105   3.754  1.00  0.00           C  
HETATM   44  O5  UNL     1      -2.100   2.007   4.597  1.00  0.00           O  
HETATM   45  P1  UNL     1      -3.315   2.012   5.784  1.00  0.00           P  
HETATM   46  O6  UNL     1      -3.907   3.390   5.801  1.00  0.00           O  
HETATM   47  O7  UNL     1      -2.644   1.694   7.312  1.00  0.00           O1-
HETATM   48  O8  UNL     1      -4.458   0.805   5.496  1.00  0.00           O  
HETATM   49  C38 UNL     1      -5.098   0.413   6.678  1.00  0.00           C  
HETATM   50  C39 UNL     1      -6.111  -0.665   6.434  1.00  0.00           C  
HETATM   51  N2  UNL     1      -5.607  -1.877   5.878  1.00  0.00           N1+
HETATM   52  C40 UNL     1      -6.248  -3.060   6.439  1.00  0.00           C  
HETATM   53  C41 UNL     1      -4.170  -1.962   5.970  1.00  0.00           C  
HETATM   54  C42 UNL     1      -5.948  -1.899   4.448  1.00  0.00           C  
HETATM   55  C43 UNL     1       3.562  -2.741   5.069  1.00  0.00           C  
HETATM   56  O9  UNL     1       2.407  -3.426   5.386  1.00  0.00           O  
HETATM   57  C44 UNL     1       4.674  -3.620   4.538  1.00  0.00           C  
HETATM   58  C45 UNL     1       6.017  -2.945   4.577  1.00  0.00           C  
HETATM   59  C46 UNL     1       7.131  -3.820   4.116  1.00  0.00           C  
HETATM   60  C47 UNL     1       7.329  -5.006   4.929  1.00  0.00           C  
HETATM   61  O10 UNL     1       6.665  -5.222   5.958  1.00  0.00           O  
HETATM   62  O11 UNL     1       8.298  -5.941   4.550  1.00  0.00           O  
HETATM   63  H1  UNL     1       6.374  -0.891  -7.137  1.00  0.00           H  
HETATM   64  H2  UNL     1       8.090  -1.035  -6.705  1.00  0.00           H  
HETATM   65  H3  UNL     1       7.025   0.013  -5.733  1.00  0.00           H  
HETATM   66  H4  UNL     1       6.164  -1.738  -4.447  1.00  0.00           H  
HETATM   67  H5  UNL     1       7.749  -2.349  -4.878  1.00  0.00           H  
HETATM   68  H6  UNL     1       6.075  -4.066  -5.129  1.00  0.00           H  
HETATM   69  H7  UNL     1       7.010  -3.769  -6.594  1.00  0.00           H  
HETATM   70  H8  UNL     1       5.151  -2.774  -7.762  1.00  0.00           H  
HETATM   71  H9  UNL     1       4.805  -4.348  -7.064  1.00  0.00           H  
HETATM   72  H10 UNL     1       3.242  -3.630  -5.498  1.00  0.00           H  
HETATM   73  H11 UNL     1       2.953  -2.843  -7.021  1.00  0.00           H  
HETATM   74  H12 UNL     1       3.826  -0.607  -6.223  1.00  0.00           H  
HETATM   75  H13 UNL     1       3.346  -0.194  -3.934  1.00  0.00           H  
HETATM   76  H14 UNL     1       3.927  -2.120  -2.548  1.00  0.00           H  
HETATM   77  H15 UNL     1       3.254  -3.312  -3.660  1.00  0.00           H  
HETATM   78  H16 UNL     1       0.913  -2.231  -3.458  1.00  0.00           H  
HETATM   79  H17 UNL     1       0.414  -1.958  -1.182  1.00  0.00           H  
HETATM   80  H18 UNL     1       3.577  -2.008  -0.684  1.00  0.00           H  
HETATM   81  H19 UNL     1       1.079  -1.746   0.969  1.00  0.00           H  
HETATM   82  H20 UNL     1       4.179  -1.761   1.695  1.00  0.00           H  
HETATM   83  H21 UNL     1       1.542  -1.546   3.153  1.00  0.00           H  
HETATM   84  H22 UNL     1       4.379  -1.048   4.113  1.00  0.00           H  
HETATM   85  H23 UNL     1       3.815   1.720   5.273  1.00  0.00           H  
HETATM   86  H24 UNL     1       2.182   2.050   5.834  1.00  0.00           H  
HETATM   87  H25 UNL     1       3.157   1.574   2.992  1.00  0.00           H  
HETATM   88  H26 UNL     1       3.684   3.564   4.160  1.00  0.00           H  
HETATM   89  H27 UNL     1       2.816   3.790   2.756  1.00  0.00           H  
HETATM   90  H28 UNL     1      -1.250   2.042   2.201  1.00  0.00           H  
HETATM   91  H29 UNL     1      -2.213   4.165   1.234  1.00  0.00           H  
HETATM   92  H30 UNL     1      -0.946   5.071   2.201  1.00  0.00           H  
HETATM   93  H31 UNL     1       2.042   3.694  -0.496  1.00  0.00           H  
HETATM   94  H32 UNL     1       1.816   4.999  -1.667  1.00  0.00           H  
HETATM   95  H33 UNL     1       0.279   2.269  -1.654  1.00  0.00           H  
HETATM   96  H34 UNL     1       1.788   2.511  -2.521  1.00  0.00           H  
HETATM   97  H35 UNL     1      -0.111   2.551  -3.936  1.00  0.00           H  
HETATM   98  H36 UNL     1       0.633   4.207  -4.037  1.00  0.00           H  
HETATM   99  H37 UNL     1      -1.943   3.562  -2.538  1.00  0.00           H  
HETATM  100  H38 UNL     1      -1.277   5.168  -2.791  1.00  0.00           H  
HETATM  101  H39 UNL     1      -1.037   4.944  -5.116  1.00  0.00           H  
HETATM  102  H40 UNL     1      -2.725   4.975  -4.613  1.00  0.00           H  
HETATM  103  H41 UNL     1      -1.055   2.578  -5.637  1.00  0.00           H  
HETATM  104  H42 UNL     1      -2.393   3.423  -6.425  1.00  0.00           H  
HETATM  105  H43 UNL     1      -2.624   1.502  -4.061  1.00  0.00           H  
HETATM  106  H44 UNL     1      -3.063   1.344  -5.744  1.00  0.00           H  
HETATM  107  H45 UNL     1      -4.774   3.029  -5.758  1.00  0.00           H  
HETATM  108  H46 UNL     1      -6.067   3.203  -3.718  1.00  0.00           H  
HETATM  109  H47 UNL     1      -4.597   3.137  -1.698  1.00  0.00           H  
HETATM  110  H48 UNL     1      -3.534   1.917  -2.403  1.00  0.00           H  
HETATM  111  H49 UNL     1      -5.132   0.929  -0.812  1.00  0.00           H  
HETATM  112  H50 UNL     1      -6.504   1.699  -1.642  1.00  0.00           H  
HETATM  113  H51 UNL     1      -5.963   0.343  -3.694  1.00  0.00           H  
HETATM  114  H52 UNL     1      -4.574  -0.434  -2.813  1.00  0.00           H  
HETATM  115  H53 UNL     1      -7.549  -0.714  -2.039  1.00  0.00           H  
HETATM  116  H54 UNL     1      -6.533  -1.941  -2.814  1.00  0.00           H  
HETATM  117  H55 UNL     1      -4.951  -1.935  -0.853  1.00  0.00           H  
HETATM  118  H56 UNL     1      -5.970  -0.705  -0.034  1.00  0.00           H  
HETATM  119  H57 UNL     1      -7.010  -3.417  -1.054  1.00  0.00           H  
HETATM  120  H58 UNL     1      -7.848  -2.299   0.089  1.00  0.00           H  
HETATM  121  H59 UNL     1      -6.323  -3.164   0.572  1.00  0.00           H  
HETATM  122  H60 UNL     1      -2.204   4.029   4.348  1.00  0.00           H  
HETATM  123  H61 UNL     1      -3.182   2.957   3.207  1.00  0.00           H  
HETATM  124  H62 UNL     1      -5.682   1.300   7.072  1.00  0.00           H  
HETATM  125  H63 UNL     1      -4.391   0.176   7.497  1.00  0.00           H  
HETATM  126  H64 UNL     1      -6.703  -0.893   7.361  1.00  0.00           H  
HETATM  127  H65 UNL     1      -6.866  -0.240   5.707  1.00  0.00           H  
HETATM  128  H66 UNL     1      -6.257  -3.080   7.531  1.00  0.00           H  
HETATM  129  H67 UNL     1      -7.244  -3.170   5.956  1.00  0.00           H  
HETATM  130  H68 UNL     1      -5.622  -3.920   6.077  1.00  0.00           H  
HETATM  131  H69 UNL     1      -3.894  -3.027   5.731  1.00  0.00           H  
HETATM  132  H70 UNL     1      -3.764  -1.368   5.124  1.00  0.00           H  
HETATM  133  H71 UNL     1      -3.749  -1.649   6.936  1.00  0.00           H  
HETATM  134  H72 UNL     1      -6.230  -0.870   4.124  1.00  0.00           H  
HETATM  135  H73 UNL     1      -6.745  -2.630   4.215  1.00  0.00           H  
HETATM  136  H74 UNL     1      -5.044  -2.174   3.856  1.00  0.00           H  
HETATM  137  H75 UNL     1       3.957  -2.403   6.100  1.00  0.00           H  
HETATM  138  H76 UNL     1       2.640  -4.053   6.117  1.00  0.00           H  
HETATM  139  H77 UNL     1       4.690  -4.520   5.177  1.00  0.00           H  
HETATM  140  H78 UNL     1       4.491  -3.882   3.465  1.00  0.00           H  
HETATM  141  H79 UNL     1       6.034  -2.037   3.906  1.00  0.00           H  
HETATM  142  H80 UNL     1       6.235  -2.647   5.630  1.00  0.00           H  
HETATM  143  H81 UNL     1       8.080  -3.216   4.171  1.00  0.00           H  
HETATM  144  H82 UNL     1       6.997  -4.078   3.040  1.00  0.00           H  
HETATM  145  H83 UNL     1       8.225  -6.441   3.666  1.00  0.00           H  
CONECT    1    2   63   64   65
CONECT    2    3   66   67
CONECT    3    4   68   69
CONECT    4    5   70   71
CONECT    5    6   72   73
CONECT    6    7    7   74
CONECT    7    8   75
CONECT    8    9   76   77
CONECT    9   10   10   78
CONECT   10   11   79
CONECT   11   12   12   80
CONECT   12   13   81
CONECT   13   14   14   82
CONECT   14   15   83
CONECT   15   16   55   84
CONECT   16   17
CONECT   17   18   85   86
CONECT   18   19   20   87
CONECT   19   88   89
CONECT   20   21   21   22
CONECT   22   23
CONECT   23   24   43   90
CONECT   24   25   91   92
CONECT   25   26
CONECT   26   27   27   28
CONECT   28   29   93   94
CONECT   29   30   95   96
CONECT   30   31   97   98
CONECT   31   32   99  100
CONECT   32   33  101  102
CONECT   33   34  103  104
CONECT   34   35  105  106
CONECT   35   36   36  107
CONECT   36   37  108
CONECT   37   38  109  110
CONECT   38   39  111  112
CONECT   39   40  113  114
CONECT   40   41  115  116
CONECT   41   42  117  118
CONECT   42  119  120  121
CONECT   43   44  122  123
CONECT   44   45
CONECT   45   46   46   47   48
CONECT   48   49
CONECT   49   50  124  125
CONECT   50   51  126  127
CONECT   51   52   53   54
CONECT   52  128  129  130
CONECT   53  131  132  133
CONECT   54  134  135  136
CONECT   55   56   57  137
CONECT   56  138
CONECT   57   58  139  140
CONECT   58   59  141  142
CONECT   59   60  143  144
CONECT   60   61   61   62
CONECT   62  145
END
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SMILES for HMDB0286033 (PC(16:1(9Z)/LTE4))

CCCCCC\C=C/CCCCCCCC(=O)OC[C@H](COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)[C@@H](N)CS[C@H](\C=C\C=C\C=C/C\C=C/CCCCC)[C@@H](O)CCCC(O)=O
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INCHI for HMDB0286033 (PC(16:1(9Z)/LTE4))

InChI=1S/C47H83N2O11PS/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-35-46(53)57-38-41(39-59-61(55,56)58-37-36-49(3,4)5)60-47(54)42(48)40-62-44(43(50)32-31-34-45(51)52)33-29-27-25-23-21-19-17-15-13-11-9-7-2/h15-18,21,23,25,27,29,33,41-44,50H,6-14,19-20,22,24,26,28,30-32,34-40,48H2,1-5H3,(H-,51,52,55,56)/b17-15-,18-16-,23-21-,27-25+,33-29+/t41-,42+,43+,44-/m1/s1
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View in JSmolView Stereo Labels
Synonyms
ValueSource
(2-{[(2R)-2-{[(2R)-2-amino-3-{[(4S,5R,6E,10Z,13Z)-1-carboxy-4-hydroxynonadeca-6,8,10,13-tetraen-5-yl]sulphanyl}propanoyl]oxy}-3-[(9Z)-hexadec-9-enoyloxy]propyl phosphonato]oxy}ethyl)trimethylazaniumGenerator
Chemical FormulaC47H83N2O11PS
Average Molecular Weight915.22
Monoisotopic Molecular Weight914.545519673
IUPAC Name(2-{[(2R)-2-{[(2R)-2-amino-3-{[(4S,5R,6E,8E,10Z,13Z)-1-carboxy-4-hydroxynonadeca-6,8,10,13-tetraen-5-yl]sulfanyl}propanoyl]oxy}-3-[(9Z)-hexadec-9-enoyloxy]propyl phosphono]oxy}ethyl)trimethylazanium
Traditional Name(2-{[(2R)-2-{[(2R)-2-amino-3-{[(4S,5R,6E,8E,10Z,13Z)-1-carboxy-4-hydroxynonadeca-6,8,10,13-tetraen-5-yl]sulfanyl}propanoyl]oxy}-3-[(9Z)-hexadec-9-enoyloxy]propyl phosphono]oxy}ethyl)trimethylazanium
CAS Registry NumberNot Available
SMILES
CCCCCC\C=C/CCCCCCCC(=O)OC[C@H](COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)[C@@H](N)CS[C@H](\C=C\C=C\C=C/C\C=C/CCCCC)[C@@H](O)CCCC(O)=O
InChI Identifier
InChI=1S/C47H83N2O11PS/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-35-46(53)57-38-41(39-59-61(55,56)58-37-36-49(3,4)5)60-47(54)42(48)40-62-44(43(50)32-31-34-45(51)52)33-29-27-25-23-21-19-17-15-13-11-9-7-2/h15-18,21,23,25,27,29,33,41-44,50H,6-14,19-20,22,24,26,28,30-32,34-40,48H2,1-5H3,(H-,51,52,55,56)/b17-15-,18-16-,23-21-,27-25+,33-29+/t41-,42+,43+,44-/m1/s1
InChI KeyAUJXZIZNGHDDJF-NKDVTFHISA-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
logP2.49ALOGPS
logP4.84ChemAxon
logS-7.1ALOGPS
pKa (Strongest Acidic)1.85ChemAxon
pKa (Strongest Basic)7.03ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count8ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area194.74 ŲChemAxon
Rotatable Bond Count43ChemAxon
Refractivity267.52 m³·mol⁻¹ChemAxon
Polarizability106.18 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
AllCCS[M+H]+312.12532859911
AllCCS[M+H-H2O]+312.18332859911
AllCCS[M+Na]+312.01532859911
AllCCS[M+NH4]+312.04432859911
AllCCS[M-H]-286.54332859911
AllCCS[M+Na-2H]-291.74232859911
AllCCS[M+HCOO]-297.41332859911
DeepCCS[M+H]+303.78330932474
DeepCCS[M-H]-302.05930932474
DeepCCS[M-2H]-336.0930932474
DeepCCS[M+Na]+310.11230932474

Predicted Kovats Retention Indices

Not Available
Spectra

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - PC(16:1(9Z)/LTE4) 10V, Negative-QTOFsplash10-0002-0000000009-62d80e1e9d9615c565152021-10-19Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - PC(16:1(9Z)/LTE4) 20V, Negative-QTOFsplash10-0002-0010100009-6dc86454cdc5fffaff562021-10-19Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - PC(16:1(9Z)/LTE4) 40V, Negative-QTOFsplash10-0ue2-0090900009-f2d71121a15d8baf789b2021-10-19Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - PC(16:1(9Z)/LTE4) 10V, Positive-QTOFsplash10-00di-0000000009-3326f7dd2a34ccb865ff2021-10-19Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - PC(16:1(9Z)/LTE4) 20V, Positive-QTOFsplash10-00di-0000000019-a2df5db69685ec0a41532021-10-19Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - PC(16:1(9Z)/LTE4) 40V, Positive-QTOFsplash10-000i-0200426922-32630854f2c7fd6dae4b2021-10-19Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - PC(16:1(9Z)/LTE4) 10V, Positive-QTOFsplash10-000i-0000000009-4304c7822d01b8d5fd3a2021-10-19Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - PC(16:1(9Z)/LTE4) 20V, Positive-QTOFsplash10-000i-0000000019-8fb6928bdccdd15abda52021-10-19Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - PC(16:1(9Z)/LTE4) 40V, Positive-QTOFsplash10-0udk-0700212911-aca4a1c493ae43f2ed8c2021-10-19Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - PC(16:1(9Z)/LTE4) 10V, Positive-QTOFsplash10-014i-0000000009-58543a7f4ac2db8dbe6b2021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - PC(16:1(9Z)/LTE4) 20V, Positive-QTOFsplash10-0159-0600000009-79c929700a6b27bc1e442021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - PC(16:1(9Z)/LTE4) 40V, Positive-QTOFsplash10-001i-1900202121-18f2efb6e4befd460a952021-10-21Wishart 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