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Record Information

Version

5.0

Status

Predicted

Creation Date

2021-09-12 22:21:18 UTC

Update Date

2022-11-30 19:59:06 UTC

HMDB ID

HMDB0272844

Secondary Accession Numbers

None

Metabolite Identification

Common Name

PGP(PGJ2/18:2(9Z,11Z))

Description

PGP(PGJ2/18:2(9Z,11Z)) is an oxidized phosphoglycerophosphate (PGP). Oxidized phosphoglycerophosphates are glycerophospholipids in which a phosphoglycerol moiety occupies a glycerol substitution site and at least one of the fatty acyl chains has undergone oxidation. As all oxidized lipids, oxidized phosphoglycerophosphates 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, phosphoglycerophosphates 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. PGP(PGJ2/18:2(9Z,11Z)), in particular, consists of one chain of one Prostaglandin J2 at the C-1 position and one chain of 9Z,11Z-octadecadienoyl 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 PGPs can be synthesized via three different routes. In one route, the oxidized PGP is synthetized de novo following the same mechanisms as for PGPs but incorporating oxidized acyl chains (PMID: 33329396 ). An alternative is the transacylation of one of the non-oxidized acyl chains with an oxidized acylCoA (PMID: 33329396 ). The third pathway results from the oxidation of the acyl chain while still attached to the PGP backbone, mainely through the action of LOX (PMID: 33329396 ).

Structure

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


  Mrv1652309132100212D          

 61 61  0  0  1  0            999 V2000
    3.6004    0.0377    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6004    0.8627    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8859    1.2752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8859    2.1002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6004    2.5127    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    4.0129    1.7983    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1879    3.2272    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3148    2.9252    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3148    1.2752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0293    0.8627    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0293    0.0377    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    5.8543    0.0377    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2043    0.0377    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0293   -0.7873    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3148   -1.1998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3148   -2.0248    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6004   -2.4373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8859   -2.0248    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1714   -2.4373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1714   -3.2623    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4569   -2.0248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7425   -2.4373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0280   -2.0248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6865   -2.4373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6865   -3.2623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0280   -3.6748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0280   -4.4998    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6954   -4.9847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4405   -5.7693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3845   -5.7693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8694   -6.4368    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6394   -4.9847    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4241   -4.7298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5956   -3.9228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3802   -3.6678    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5517   -2.8609    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9933   -4.2199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8218   -5.0269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4349   -5.5789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2633   -6.3859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8764   -6.9379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0293   -2.4373    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7438   -2.0248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7438   -1.1998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4582   -2.4373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1727   -2.0248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8872   -2.4373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6016   -2.0248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3161   -2.4373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0306   -2.0248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7451   -2.4373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4595   -2.0248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1740   -2.4373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1740   -3.2623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8885   -3.6748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6029   -3.2623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6029   -2.4373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3174   -2.0248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3174   -1.1998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0319   -0.7873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0319    0.0377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  2  0  0  0  0
  2  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 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  2  0  0  0  0
 25 26  1  0  0  0  0
 27 26  1  1  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 30 32  1  0  0  0  0
 27 32  1  0  0  0  0
 32 33  1  6  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  6  0  0  0
 35 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 16 42  1  6  0  0  0
 42 43  1  0  0  0  0
 43 44  2  0  0  0  0
 43 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  1  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  2  0  0  0  0
 53 54  1  0  0  0  0
 54 55  2  0  0  0  0
 55 56  1  0  0  0  0
 56 57  1  0  0  0  0
 57 58  1  0  0  0  0
 58 59  1  0  0  0  0
 59 60  1  0  0  0  0
 60 61  1  0  0  0  0
M  END

HMDB0272844
     RDKit          3D
PGP(PGJ2/18:2(9Z,11Z))
135135  0  0  0  0  0  0  0  0999 V2000
   -5.5532   -9.4291   -4.4680 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3700   -8.4523   -3.3184 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2281   -8.8849   -2.4213 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1005   -7.8600   -1.2952 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9694   -8.2987   -0.3846 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7877   -7.3132    0.7588 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4489   -5.9801    0.2995 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1662   -4.9137    0.5127 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4029   -4.9545    1.2445 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1047   -3.8646    1.4403 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7144   -2.5542    0.9542 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5478   -1.5400    2.0889 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1251   -0.2495    1.4288 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9429    0.8777    2.3750 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9190    0.6556    3.4585 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8027    1.8321    4.3770 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3812    3.1117    3.7559 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0157    3.0148    3.1520 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7502    3.2796    1.9604 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0306    2.6067    3.9597 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3613    2.4670    3.5910 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8746    1.0620    3.7030 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1838    0.2093    2.8574 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2622    0.3424    1.4765 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9783    1.2564    1.0117 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5145   -0.5836    0.5884 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6635   -0.3716   -0.8599 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1469    0.9553   -1.3499 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3044    1.1200   -1.0538 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2506    1.2504   -1.9492 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9931    1.2496   -3.3791 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4285    2.4524   -4.1421 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.9119    2.6513   -4.0283 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2089    3.9343   -4.1178 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9690    4.6945   -4.2955 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8208    5.8289   -4.7932 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9084    3.7712   -3.7284 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6323    4.2083   -4.2994 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0876    3.4806   -5.1224 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3929    4.0015   -5.6691 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1301    4.4638   -6.9579 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9904    5.0937   -4.8587 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3030    4.6404   -3.4699 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8797    5.8222   -2.7227 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2217    5.4603   -1.3124 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0521    4.9982   -0.4889 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2710    3.4108    4.3881 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5629    3.1323    3.9076 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7456    4.0375    4.6609 P   0  0  0  0  0  5  0  0  0  0  0  0
    4.2344    4.6488    5.9687 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3462    5.2962    3.7464 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9993    2.9765    5.0799 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1524    1.9675    4.1574 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2812    1.0608    4.6030 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.0442    0.4807    5.8347 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5712   -0.0399    3.6093 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7064   -0.7113    4.0998 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1902   -1.9703    3.1111 P   0  0  0  0  0  5  0  0  0  0  0  0
    9.6142   -1.4279    1.7677 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9383   -3.0685    2.8459 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4611   -2.7737    3.8828 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2930   -9.0172   -5.1785 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5845   -9.4636   -5.0351 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7578  -10.4539   -4.1358 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2641   -7.4477   -3.7334 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3469   -8.4743   -2.7579 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4513   -9.8520   -1.9755 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3075   -8.8446   -3.0319 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7814   -6.9162   -1.7780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0546   -7.7540   -0.7367 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1363   -9.3148   -0.0224 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0426   -8.2651   -1.0149 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8812   -7.7216    1.3179 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6075   -7.4207    1.4744 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5048   -5.8816   -0.2759 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7493   -3.9834    0.0904 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7805   -5.9185    1.6522 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0511   -3.9285    2.0063 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6227   -2.1496    0.3893 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9060   -2.4748    0.2443 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7948   -1.8476    2.8105 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5196   -1.3645    2.5586 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9318    0.0348    0.7229 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2123   -0.3751    0.8165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6057    1.7643    1.7735 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9369    1.1526    2.7911 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3430   -0.1792    4.0977 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9693    0.2915    3.0704 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7767    1.9458    4.9367 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0684    1.6098    5.2017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4114    3.9396    4.4879 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1289    3.3651    2.9590 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4461    2.7834    2.5390 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9418    1.0617    3.3611 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.9675    4.6097   -7.4778 H   0  0  0  0  0  0  0  0  0  0  0  0
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 60134  1  0
 61135  1  0
M  END


  Mrv1652309132100212D          

 61 61  0  0  1  0            999 V2000
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    4.3148    2.9252    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    5.0293   -2.4373    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   15.0319   -0.7873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0319    0.0377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  2  3  1  0  0  0  0
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 11 12  1  0  0  0  0
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 17 18  1  0  0  0  0
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 29 30  1  0  0  0  0
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 30 32  1  0  0  0  0
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 32 33  1  6  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
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 35 37  1  0  0  0  0
 37 38  1  0  0  0  0
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 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 16 42  1  6  0  0  0
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 45 46  1  0  0  0  0
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 47 48  1  0  0  0  0
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 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
 51 52  1  0  0  0  0
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 53 54  1  0  0  0  0
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 55 56  1  0  0  0  0
 56 57  1  0  0  0  0
 57 58  1  0  0  0  0
 58 59  1  0  0  0  0
 59 60  1  0  0  0  0
 60 61  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0272844

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCC\C=C/C=C\CCCCCCCC(=O)O[C@H](COC(=O)CCC\C=C/C[C@H]1C=CC(=O)[C@@H]1\C=C\[C@@H](O)CCCCC)COP(O)(=O)OC[C@@H](O)COP(O)(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C44H74O15P2/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-24-28-44(49)59-40(36-58-61(53,54)57-34-39(46)33-56-60(50,51)52)35-55-43(48)27-23-20-19-22-25-37-29-32-42(47)41(37)31-30-38(45)26-21-6-4-2/h10-13,19,22,29-32,37-41,45-46H,3-9,14-18,20-21,23-28,33-36H2,1-2H3,(H,53,54)(H2,50,51,52)/b11-10-,13-12-,22-19-,31-30+/t37-,38-,39-,40+,41+/m0/s1

> <INCHI_KEY>
NMBJARJBUSLXKT-FVKATEAESA-N

> <FORMULA>
C44H74O15P2

> <MOLECULAR_WEIGHT>
905.009

> <EXACT_MASS>
904.450295679

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
135

> <JCHEM_AVERAGE_POLARIZABILITY>
97.75530070788142

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(2S)-2-hydroxy-3-({hydroxy[(2R)-3-{[(5Z)-7-[(1S,5R)-5-[(1E,3S)-3-hydroxyoct-1-en-1-yl]-4-oxocyclopent-2-en-1-yl]hept-5-enoyl]oxy}-2-[(9Z,11Z)-octadeca-9,11-dienoyloxy]propoxy]phosphoryl}oxy)propoxy]phosphonic acid

> <ALOGPS_LOGP>
5.77

> <JCHEM_LOGP>
9.098147690666668

> <ALOGPS_LOGS>
-5.95

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
2.0403062018026836

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.3552638546305422

> <JCHEM_PKA_STRONGEST_BASIC>
-1.5977431297748463

> <JCHEM_POLAR_SURFACE_AREA>
232.64999999999995

> <JCHEM_REFRACTIVITY>
239.62330000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
40

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.02e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-hydroxy-3-{[hydroxy((2R)-3-{[(5Z)-7-[(1S,5R)-5-[(1E,3S)-3-hydroxyoct-1-en-1-yl]-4-oxocyclopent-2-en-1-yl]hept-5-enoyl]oxy}-2-[(9Z,11Z)-octadeca-9,11-dienoyloxy]propoxy)phosphoryl]oxy}propoxyphosphonic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0272844
     RDKit          3D
PGP(PGJ2/18:2(9Z,11Z))
135135  0  0  0  0  0  0  0  0999 V2000
   -5.5532   -9.4291   -4.4680 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3700   -8.4523   -3.3184 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2281   -8.8849   -2.4213 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1005   -7.8600   -1.2952 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9694   -8.2987   -0.3846 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7877   -7.3132    0.7588 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4489   -5.9801    0.2995 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1662   -4.9137    0.5127 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

HEADER    PROTEIN                                 13-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   13-SEP-21         0                                  
HETATM    1  O   UNK     0       6.721   0.070   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0       6.721   1.610   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       5.387   2.380   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0       5.387   3.920   0.000  0.00  0.00           O+0
HETATM    5  P   UNK     0       6.721   4.690   0.000  0.00  0.00           P+0
HETATM    6  O   UNK     0       7.491   3.357   0.000  0.00  0.00           O+0
HETATM    7  O   UNK     0       5.951   6.024   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0       8.054   5.460   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       8.054   2.380   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       9.388   1.610   0.000  0.00  0.00           O+0
HETATM   11  P   UNK     0       9.388   0.070   0.000  0.00  0.00           P+0
HETATM   12  O   UNK     0      10.928   0.070   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0       7.848   0.070   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0       9.388  -1.470   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0       8.054  -2.240   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       8.054  -3.780   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       6.721  -4.550   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       5.387  -3.780   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0       4.053  -4.550   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       4.053  -6.090   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0       2.720  -3.780   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       1.386  -4.550   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       0.052  -3.780   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -1.281  -4.550   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -1.281  -6.090   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       0.052  -6.860   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       0.052  -8.400   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       1.298  -9.305   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       0.822 -10.769   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -0.718 -10.769   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      -1.623 -12.015   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0      -1.194  -9.305   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -2.658  -8.829   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -2.978  -7.323   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -4.443  -6.847   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0      -4.763  -5.340   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0      -5.588  -7.877   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      -5.267  -9.383   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      -6.412 -10.414   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      -6.092 -11.920   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      -7.236 -12.951   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0       9.388  -4.550   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0      10.722  -3.780   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0      10.722  -2.240   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0      12.055  -4.550   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      13.389  -3.780   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      14.723  -4.550   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      16.056  -3.780   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      17.390  -4.550   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      18.724  -3.780   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      20.057  -4.550   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      21.391  -3.780   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      22.725  -4.550   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      22.725  -6.090   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      24.058  -6.860   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0      25.392  -6.090   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0      25.392  -4.550   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0      26.726  -3.780   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0      26.726  -2.240   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0      28.060  -1.470   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0      28.060   0.070   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    9                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6    7    8                                             
CONECT    6    5                                                            
CONECT    7    5                                                            
CONECT    8    5                                                            
CONECT    9    2   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12   13   14                                             
CONECT   12   11                                                            
CONECT   13   11                                                            
CONECT   14   11   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17   42                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   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   32                                                  
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30   27   33                                                  
CONECT   33   32   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   36   37                                                  
CONECT   36   35                                                            
CONECT   37   35   38                                                       
CONECT   38   37   39                                                       
CONECT   39   38   40                                                       
CONECT   40   39   41                                                       
CONECT   41   40                                                            
CONECT   42   16   43                                                       
CONECT   43   42   44   45                                                  
CONECT   44   43                                                            
CONECT   45   43   46                                                       
CONECT   46   45   47                                                       
CONECT   47   46   48                                                       
CONECT   48   47   49                                                       
CONECT   49   48   50                                                       
CONECT   50   49   51                                                       
CONECT   51   50   52                                                       
CONECT   52   51   53                                                       
CONECT   53   52   54                                                       
CONECT   54   53   55                                                       
CONECT   55   54   56                                                       
CONECT   56   55   57                                                       
CONECT   57   56   58                                                       
CONECT   58   57   59                                                       
CONECT   59   58   60                                                       
CONECT   60   59   61                                                       
CONECT   61   60                                                            
MASTER        0    0    0    0    0    0    0    0   61    0  122    0
END

COMPND    HMDB0272844
HETATM    1  C1  UNL     1      -5.553  -9.429  -4.468  1.00  0.00           C  
HETATM    2  C2  UNL     1      -5.370  -8.452  -3.318  1.00  0.00           C  
HETATM    3  C3  UNL     1      -4.228  -8.885  -2.421  1.00  0.00           C  
HETATM    4  C4  UNL     1      -4.100  -7.860  -1.295  1.00  0.00           C  
HETATM    5  C5  UNL     1      -2.969  -8.299  -0.385  1.00  0.00           C  
HETATM    6  C6  UNL     1      -2.788  -7.313   0.759  1.00  0.00           C  
HETATM    7  C7  UNL     1      -2.449  -5.980   0.299  1.00  0.00           C  
HETATM    8  C8  UNL     1      -3.166  -4.914   0.513  1.00  0.00           C  
HETATM    9  C9  UNL     1      -4.403  -4.954   1.245  1.00  0.00           C  
HETATM   10  C10 UNL     1      -5.105  -3.865   1.440  1.00  0.00           C  
HETATM   11  C11 UNL     1      -4.714  -2.554   0.954  1.00  0.00           C  
HETATM   12  C12 UNL     1      -4.548  -1.540   2.089  1.00  0.00           C  
HETATM   13  C13 UNL     1      -4.125  -0.249   1.429  1.00  0.00           C  
HETATM   14  C14 UNL     1      -3.943   0.878   2.375  1.00  0.00           C  
HETATM   15  C15 UNL     1      -2.919   0.656   3.459  1.00  0.00           C  
HETATM   16  C16 UNL     1      -2.803   1.832   4.377  1.00  0.00           C  
HETATM   17  C17 UNL     1      -2.381   3.112   3.756  1.00  0.00           C  
HETATM   18  C18 UNL     1      -1.016   3.015   3.152  1.00  0.00           C  
HETATM   19  O1  UNL     1      -0.750   3.280   1.960  1.00  0.00           O  
HETATM   20  O2  UNL     1       0.031   2.607   3.960  1.00  0.00           O  
HETATM   21  C19 UNL     1       1.361   2.467   3.591  1.00  0.00           C  
HETATM   22  C20 UNL     1       1.875   1.062   3.703  1.00  0.00           C  
HETATM   23  O3  UNL     1       1.184   0.209   2.857  1.00  0.00           O  
HETATM   24  C21 UNL     1       1.262   0.342   1.476  1.00  0.00           C  
HETATM   25  O4  UNL     1       1.978   1.256   1.012  1.00  0.00           O  
HETATM   26  C22 UNL     1       0.514  -0.584   0.588  1.00  0.00           C  
HETATM   27  C23 UNL     1       0.663  -0.372  -0.860  1.00  0.00           C  
HETATM   28  C24 UNL     1       0.147   0.955  -1.350  1.00  0.00           C  
HETATM   29  C25 UNL     1      -1.304   1.120  -1.054  1.00  0.00           C  
HETATM   30  C26 UNL     1      -2.251   1.250  -1.949  1.00  0.00           C  
HETATM   31  C27 UNL     1      -1.993   1.250  -3.379  1.00  0.00           C  
HETATM   32  C28 UNL     1      -2.429   2.452  -4.142  1.00  0.00           C  
HETATM   33  C29 UNL     1      -3.912   2.651  -4.028  1.00  0.00           C  
HETATM   34  C30 UNL     1      -4.209   3.934  -4.118  1.00  0.00           C  
HETATM   35  C31 UNL     1      -2.969   4.694  -4.296  1.00  0.00           C  
HETATM   36  O5  UNL     1      -2.821   5.829  -4.793  1.00  0.00           O  
HETATM   37  C32 UNL     1      -1.908   3.771  -3.728  1.00  0.00           C  
HETATM   38  C33 UNL     1      -0.632   4.208  -4.299  1.00  0.00           C  
HETATM   39  C34 UNL     1       0.088   3.481  -5.122  1.00  0.00           C  
HETATM   40  C35 UNL     1       1.393   4.001  -5.669  1.00  0.00           C  
HETATM   41  O6  UNL     1       1.130   4.464  -6.958  1.00  0.00           O  
HETATM   42  C36 UNL     1       1.990   5.094  -4.859  1.00  0.00           C  
HETATM   43  C37 UNL     1       2.303   4.640  -3.470  1.00  0.00           C  
HETATM   44  C38 UNL     1       2.880   5.822  -2.723  1.00  0.00           C  
HETATM   45  C39 UNL     1       3.222   5.460  -1.312  1.00  0.00           C  
HETATM   46  C40 UNL     1       2.052   4.998  -0.489  1.00  0.00           C  
HETATM   47  C41 UNL     1       2.271   3.411   4.388  1.00  0.00           C  
HETATM   48  O7  UNL     1       3.563   3.132   3.908  1.00  0.00           O  
HETATM   49  P1  UNL     1       4.746   4.038   4.661  1.00  0.00           P  
HETATM   50  O8  UNL     1       4.234   4.649   5.969  1.00  0.00           O  
HETATM   51  O9  UNL     1       5.346   5.296   3.746  1.00  0.00           O  
HETATM   52  O10 UNL     1       5.999   2.977   5.080  1.00  0.00           O  
HETATM   53  C42 UNL     1       6.152   1.967   4.157  1.00  0.00           C  
HETATM   54  C43 UNL     1       7.281   1.061   4.603  1.00  0.00           C  
HETATM   55  O11 UNL     1       7.044   0.481   5.835  1.00  0.00           O  
HETATM   56  C44 UNL     1       7.571  -0.040   3.609  1.00  0.00           C  
HETATM   57  O12 UNL     1       8.706  -0.711   4.100  1.00  0.00           O  
HETATM   58  P2  UNL     1       9.190  -1.970   3.111  1.00  0.00           P  
HETATM   59  O13 UNL     1       9.614  -1.428   1.768  1.00  0.00           O  
HETATM   60  O14 UNL     1       7.938  -3.068   2.846  1.00  0.00           O  
HETATM   61  O15 UNL     1      10.461  -2.774   3.883  1.00  0.00           O  
HETATM   62  H1  UNL     1      -6.293  -9.017  -5.179  1.00  0.00           H  
HETATM   63  H2  UNL     1      -4.584  -9.464  -5.035  1.00  0.00           H  
HETATM   64  H3  UNL     1      -5.758 -10.454  -4.136  1.00  0.00           H  
HETATM   65  H4  UNL     1      -5.264  -7.448  -3.733  1.00  0.00           H  
HETATM   66  H5  UNL     1      -6.347  -8.474  -2.758  1.00  0.00           H  
HETATM   67  H6  UNL     1      -4.451  -9.852  -1.976  1.00  0.00           H  
HETATM   68  H7  UNL     1      -3.308  -8.845  -3.032  1.00  0.00           H  
HETATM   69  H8  UNL     1      -3.781  -6.916  -1.778  1.00  0.00           H  
HETATM   70  H9  UNL     1      -5.055  -7.754  -0.737  1.00  0.00           H  
HETATM   71  H10 UNL     1      -3.136  -9.315  -0.022  1.00  0.00           H  
HETATM   72  H11 UNL     1      -2.043  -8.265  -1.015  1.00  0.00           H  
HETATM   73  H12 UNL     1      -1.881  -7.722   1.318  1.00  0.00           H  
HETATM   74  H13 UNL     1      -3.608  -7.421   1.474  1.00  0.00           H  
HETATM   75  H14 UNL     1      -1.505  -5.882  -0.276  1.00  0.00           H  
HETATM   76  H15 UNL     1      -2.749  -3.983   0.090  1.00  0.00           H  
HETATM   77  H16 UNL     1      -4.780  -5.918   1.652  1.00  0.00           H  
HETATM   78  H17 UNL     1      -6.051  -3.928   2.006  1.00  0.00           H  
HETATM   79  H18 UNL     1      -5.623  -2.150   0.389  1.00  0.00           H  
HETATM   80  H19 UNL     1      -3.906  -2.475   0.244  1.00  0.00           H  
HETATM   81  H20 UNL     1      -3.795  -1.848   2.810  1.00  0.00           H  
HETATM   82  H21 UNL     1      -5.520  -1.364   2.559  1.00  0.00           H  
HETATM   83  H22 UNL     1      -4.932   0.035   0.723  1.00  0.00           H  
HETATM   84  H23 UNL     1      -3.212  -0.375   0.816  1.00  0.00           H  
HETATM   85  H24 UNL     1      -3.606   1.764   1.774  1.00  0.00           H  
HETATM   86  H25 UNL     1      -4.937   1.153   2.791  1.00  0.00           H  
HETATM   87  H26 UNL     1      -3.343  -0.179   4.098  1.00  0.00           H  
HETATM   88  H27 UNL     1      -1.969   0.291   3.070  1.00  0.00           H  
HETATM   89  H28 UNL     1      -3.777   1.946   4.937  1.00  0.00           H  
HETATM   90  H29 UNL     1      -2.068   1.610   5.202  1.00  0.00           H  
HETATM   91  H30 UNL     1      -2.411   3.940   4.488  1.00  0.00           H  
HETATM   92  H31 UNL     1      -3.129   3.365   2.959  1.00  0.00           H  
HETATM   93  H32 UNL     1       1.446   2.783   2.539  1.00  0.00           H  
HETATM   94  H33 UNL     1       2.942   1.062   3.361  1.00  0.00           H  
HETATM   95  H34 UNL     1       1.925   0.708   4.754  1.00  0.00           H  
HETATM   96  H35 UNL     1       0.799  -1.614   0.911  1.00  0.00           H  
HETATM   97  H36 UNL     1      -0.589  -0.457   0.822  1.00  0.00           H  
HETATM   98  H37 UNL     1       1.769  -0.368  -1.088  1.00  0.00           H  
HETATM   99  H38 UNL     1       0.262  -1.219  -1.466  1.00  0.00           H  
HETATM  100  H39 UNL     1       0.445   1.192  -2.368  1.00  0.00           H  
HETATM  101  H40 UNL     1       0.647   1.744  -0.724  1.00  0.00           H  
HETATM  102  H41 UNL     1      -1.595   1.138   0.001  1.00  0.00           H  
HETATM  103  H42 UNL     1      -3.285   1.366  -1.626  1.00  0.00           H  
HETATM  104  H43 UNL     1      -0.980   0.989  -3.712  1.00  0.00           H  
HETATM  105  H44 UNL     1      -2.627   0.392  -3.799  1.00  0.00           H  
HETATM  106  H45 UNL     1      -2.240   2.338  -5.250  1.00  0.00           H  
HETATM  107  H46 UNL     1      -4.615   1.865  -3.895  1.00  0.00           H  
HETATM  108  H47 UNL     1      -5.186   4.424  -4.077  1.00  0.00           H  
HETATM  109  H48 UNL     1      -1.975   3.956  -2.628  1.00  0.00           H  
HETATM  110  H49 UNL     1      -0.284   5.215  -4.016  1.00  0.00           H  
HETATM  111  H50 UNL     1      -0.260   2.503  -5.403  1.00  0.00           H  
HETATM  112  H51 UNL     1       2.105   3.150  -5.674  1.00  0.00           H  
HETATM  113  H52 UNL     1       1.968   4.610  -7.478  1.00  0.00           H  
HETATM  114  H53 UNL     1       2.946   5.388  -5.345  1.00  0.00           H  
HETATM  115  H54 UNL     1       1.367   6.032  -4.889  1.00  0.00           H  
HETATM  116  H55 UNL     1       3.127   3.877  -3.571  1.00  0.00           H  
HETATM  117  H56 UNL     1       1.489   4.125  -2.982  1.00  0.00           H  
HETATM  118  H57 UNL     1       3.813   6.152  -3.240  1.00  0.00           H  
HETATM  119  H58 UNL     1       2.135   6.656  -2.702  1.00  0.00           H  
HETATM  120  H59 UNL     1       3.673   6.346  -0.806  1.00  0.00           H  
HETATM  121  H60 UNL     1       3.992   4.655  -1.331  1.00  0.00           H  
HETATM  122  H61 UNL     1       2.411   4.172   0.187  1.00  0.00           H  
HETATM  123  H62 UNL     1       1.739   5.824   0.219  1.00  0.00           H  
HETATM  124  H63 UNL     1       1.194   4.664  -1.089  1.00  0.00           H  
HETATM  125  H64 UNL     1       2.211   3.236   5.460  1.00  0.00           H  
HETATM  126  H65 UNL     1       1.984   4.452   4.140  1.00  0.00           H  
HETATM  127  H66 UNL     1       6.173   5.626   4.227  1.00  0.00           H  
HETATM  128  H67 UNL     1       5.240   1.418   3.935  1.00  0.00           H  
HETATM  129  H68 UNL     1       6.497   2.431   3.189  1.00  0.00           H  
HETATM  130  H69 UNL     1       8.219   1.672   4.682  1.00  0.00           H  
HETATM  131  H70 UNL     1       6.300   0.885   6.323  1.00  0.00           H  
HETATM  132  H71 UNL     1       6.775  -0.785   3.531  1.00  0.00           H  
HETATM  133  H72 UNL     1       7.893   0.377   2.615  1.00  0.00           H  
HETATM  134  H73 UNL     1       7.622  -3.514   3.663  1.00  0.00           H  
HETATM  135  H74 UNL     1      10.720  -3.558   3.323  1.00  0.00           H  
CONECT    1    2   62   63   64
CONECT    2    3   65   66
CONECT    3    4   67   68
CONECT    4    5   69   70
CONECT    5    6   71   72
CONECT    6    7   73   74
CONECT    7    8    8   75
CONECT    8    9   76
CONECT    9   10   10   77
CONECT   10   11   78
CONECT   11   12   79   80
CONECT   12   13   81   82
CONECT   13   14   83   84
CONECT   14   15   85   86
CONECT   15   16   87   88
CONECT   16   17   89   90
CONECT   17   18   91   92
CONECT   18   19   19   20
CONECT   20   21
CONECT   21   22   47   93
CONECT   22   23   94   95
CONECT   23   24
CONECT   24   25   25   26
CONECT   26   27   96   97
CONECT   27   28   98   99
CONECT   28   29  100  101
CONECT   29   30   30  102
CONECT   30   31  103
CONECT   31   32  104  105
CONECT   32   33   37  106
CONECT   33   34   34  107
CONECT   34   35  108
CONECT   35   36   36   37
CONECT   37   38  109
CONECT   38   39   39  110
CONECT   39   40  111
CONECT   40   41   42  112
CONECT   41  113
CONECT   42   43  114  115
CONECT   43   44  116  117
CONECT   44   45  118  119
CONECT   45   46  120  121
CONECT   46  122  123  124
CONECT   47   48  125  126
CONECT   48   49
CONECT   49   50   50   51   52
CONECT   51  127
CONECT   52   53
CONECT   53   54  128  129
CONECT   54   55   56  130
CONECT   55  131
CONECT   56   57  132  133
CONECT   57   58
CONECT   58   59   59   60   61
CONECT   60  134
CONECT   61  135
END

HMDB0272844
     RDKit          3D
PGP(PGJ2/18:2(9Z,11Z))
135135  0  0  0  0  0  0  0  0999 V2000
   -5.5532   -9.4291   -4.4680 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3700   -8.4523   -3.3184 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2281   -8.8849   -2.4213 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1005   -7.8600   -1.2952 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9694   -8.2987   -0.3846 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
[(2S)-2-Hydroxy-3-({hydroxy[(2R)-3-{[(5Z)-7-[(1S,5R)-5-[(1E,3S)-3-hydroxyoct-1-en-1-yl]-4-oxocyclopent-2-en-1-yl]hept-5-enoyl]oxy}-2-[(9Z,11Z)-octadeca-9,11-dienoyloxy]propoxy]phosphoryl}oxy)propoxy]phosphonate	Generator

Chemical Formula

C₄₄H₇₄O₁₅P₂

Average Molecular Weight

905.009

Monoisotopic Molecular Weight

904.450295679

IUPAC Name

[(2S)-2-hydroxy-3-({hydroxy[(2R)-3-{[(5Z)-7-[(1S,5R)-5-[(1E,3S)-3-hydroxyoct-1-en-1-yl]-4-oxocyclopent-2-en-1-yl]hept-5-enoyl]oxy}-2-[(9Z,11Z)-octadeca-9,11-dienoyloxy]propoxy]phosphoryl}oxy)propoxy]phosphonic acid

Traditional Name

(2S)-2-hydroxy-3-{[hydroxy((2R)-3-{[(5Z)-7-[(1S,5R)-5-[(1E,3S)-3-hydroxyoct-1-en-1-yl]-4-oxocyclopent-2-en-1-yl]hept-5-enoyl]oxy}-2-[(9Z,11Z)-octadeca-9,11-dienoyloxy]propoxy)phosphoryl]oxy}propoxyphosphonic acid

CAS Registry Number

Not Available

SMILES

CCCCCC\C=C/C=C\CCCCCCCC(=O)O[C@H](COC(=O)CCC\C=C/C[C@H]1C=CC(=O)[C@@H]1\C=C\[C@@H](O)CCCCC)COP(O)(=O)OC[C@@H](O)COP(O)(O)=O

InChI Identifier

InChI=1S/C44H74O15P2/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-24-28-44(49)59-40(36-58-61(53,54)57-34-39(46)33-56-60(50,51)52)35-55-43(48)27-23-20-19-22-25-37-29-32-42(47)41(37)31-30-38(45)26-21-6-4-2/h10-13,19,22,29-32,37-41,45-46H,3-9,14-18,20-21,23-28,33-36H2,1-2H3,(H,53,54)(H2,50,51,52)/b11-10-,13-12-,22-19-,31-30+/t37-,38-,39-,40+,41+/m0/s1

InChI Key

NMBJARJBUSLXKT-FVKATEAESA-N

Chemical Taxonomy

Classification

Not classified

Ontology

Not Available

Not Available

Not Available

Not Available

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	5.77	ALOGPS
logP	9.1	ChemAxon
logS	-6	ALOGPS
pKa (Strongest Acidic)	1.36	ChemAxon
pKa (Strongest Basic)	-1.6	ChemAxon
Physiological Charge	-3	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	232.65 Å²	ChemAxon
Rotatable Bond Count	40	ChemAxon
Refractivity	239.62 m³·mol⁻¹	ChemAxon
Polarizability	97.76 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]+	298.944	32859911
AllCCS	[M+H-H2O]+	299.207	32859911
AllCCS	[M+Na]+	298.575	32859911
AllCCS	[M+NH4]+	298.663	32859911
AllCCS	[M-H]-	288.214	32859911
AllCCS	[M+Na-2H]-	295.073	32859911
AllCCS	[M+HCOO]-	302.578	32859911
DeepCCS	[M+H]+	303.384	30932474
DeepCCS	[M-H]-	301.661	30932474
DeepCCS	[M-2H]-	335.694	30932474
DeepCCS	[M+Na]+	309.692	30932474

Predicted Kovats Retention Indices

Not Available

Spectra

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - PGP(PGJ2/18:2(9Z,11Z)) 10V, Positive-QTOF	splash10-000i-1003009472-b474a4453cff0473b13e	2021-10-18	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - PGP(PGJ2/18:2(9Z,11Z)) 20V, Positive-QTOF	splash10-000i-4201004930-7d4229f2068833eb6cbf	2021-10-18	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - PGP(PGJ2/18:2(9Z,11Z)) 40V, Positive-QTOF	splash10-00wi-2096600100-07c1245179ccf2a70642	2021-10-18	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - PGP(PGJ2/18:2(9Z,11Z)) 10V, Negative-QTOF	splash10-0udi-0000000009-c3bc991c651c2c0b1594	2021-10-18	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - PGP(PGJ2/18:2(9Z,11Z)) 20V, Negative-QTOF	splash10-004i-9032103102-7a3721811f1d01dba44a	2021-10-18	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - PGP(PGJ2/18:2(9Z,11Z)) 40V, Negative-QTOF	splash10-004i-9053000000-02a7dbd3d95998cef283	2021-10-18	Wishart Lab	View Spectrum

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 ]

Showing metabocard for PGP(PGJ2/18:2(9Z,11Z)) (HMDB0272844)

MOL for HMDB0272844 (PGP(PGJ2/18:2(9Z,11Z)))

3D MOL for HMDB0272844 (PGP(PGJ2/18:2(9Z,11Z)))

3D SDF for HMDB0272844 (PGP(PGJ2/18:2(9Z,11Z)))

3D-SDF for HMDB0272844 (PGP(PGJ2/18:2(9Z,11Z)))

PDB for HMDB0272844 (PGP(PGJ2/18:2(9Z,11Z)))

3D PDB for HMDB0272844 (PGP(PGJ2/18:2(9Z,11Z)))

SMILES for HMDB0272844 (PGP(PGJ2/18:2(9Z,11Z)))

INCHI for HMDB0272844 (PGP(PGJ2/18:2(9Z,11Z)))

Structure for HMDB0272844 (PGP(PGJ2/18:2(9Z,11Z)))

3D Structure for HMDB0272844 (PGP(PGJ2/18:2(9Z,11Z)))

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

MS/MS Spectra