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Record Information

Version

5.0

Status

Predicted

Creation Date

2021-09-13 15:52:31 UTC

Update Date

2022-11-30 20:02:58 UTC

HMDB ID

HMDB0281034

Secondary Accession Numbers

None

Metabolite Identification

Common Name

PS(15:0/6 keto-PGF1alpha)

Description

PS(15:0/6 keto-PGF1alpha) is an oxidized phosphatidylserine (PS). Oxidized phosphatidylserines are glycerophospholipids in which a phosphorylserine moiety occupies a glycerol substitution site and at least one of the fatty acyl chains has undergone oxidation. As all oxidized lipids, oxidized phosphatidylserines 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, phosphatidylserines 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. PS(15:0/6 keto-PGF1alpha), in particular, consists of one chain of one pentadecanoyl at the C-1 position and one chain of 6-Keto-prostaglandin F1alpha 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 PSs can be synthesized via three different routes. In one route, the oxidized PS is synthetized de novo following the same mechanisms as for PSs 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 PS backbone, mainly through the action of LOX (PMID: 33329396 ).

Structure

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


  Mrv1652309132117522D          

 57 57  0  0  1  0            999 V2000
    9.6204  -19.8747    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6204  -20.6997    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.9060  -21.1122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1915  -20.6997    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1915  -19.8747    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    7.3665  -19.8747    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0165  -19.8747    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1915  -19.0497    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9060  -18.6372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9060  -17.8122    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.1915  -17.3997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4770  -17.8122    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7626  -17.3997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7626  -16.5747    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0481  -17.8122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3336  -17.3997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6191  -17.8122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9047  -17.3997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1902  -17.8122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4757  -17.3997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7613  -17.8122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0468  -17.3997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3323  -17.8122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3822  -17.3997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0966  -17.8122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8111  -17.3997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5256  -17.8122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2400  -17.3997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6204  -17.3997    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3349  -17.8122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3349  -18.6372    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0494  -17.3997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7639  -17.8122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4783  -17.3997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1928  -17.8122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9073  -17.3997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9073  -16.5747    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.6217  -17.8122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3362  -17.3997    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.4224  -16.5792    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.8094  -16.0271    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.2294  -16.4076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6419  -17.1221    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   17.4624  -17.2084    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.0899  -17.7352    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.2614  -18.5422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0460  -18.7971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2176  -19.6041    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.6045  -20.1561    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.0022  -19.8590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1737  -20.6660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9583  -20.9209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1299  -21.7279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9145  -21.9829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3349  -21.1122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3349  -21.9372    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0494  -20.6997    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  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  2  0  0  0  0
  5  8  1  0  0  0  0
  8  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
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 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  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 10 29  1  1  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 30 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 36 38  1  0  0  0  0
 39 38  1  1  0  0  0
 39 40  1  0  0  0  0
 40 41  1  1  0  0  0
 40 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  1  0  0  0
 43 45  1  0  0  0  0
 39 45  1  0  0  0  0
 45 46  1  6  0  0  0
 46 47  2  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  6  0  0  0
 48 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
  2 55  1  0  0  0  0
 55 56  1  0  0  0  0
 55 57  2  0  0  0  0
M  END

HMDB0281034
     RDKit          3D
PS(15:0/6 keto-PGF1alpha)
131131  0  0  0  0  0  0  0  0999 V2000
   15.0665    2.4062    0.9043 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8633    3.2882    0.5716 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2016    2.7489   -0.6825 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0068    3.5894   -1.0508 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9516    3.6266    0.0150 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3875    2.2694    0.3623 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7373    1.5676   -0.7853 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5989    2.2614   -1.4112 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4059    2.6613   -0.6633 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5414    1.6629    0.0064 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1707    0.9294    1.1267 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2981   -0.0773    1.7674 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1290    0.3643    2.4999 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0214    1.1290    1.9050 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4113    0.4232    0.7578 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5186    1.0671    0.1084 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7756   -0.8271    0.4182 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2615   -1.5751   -0.6199 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8381   -1.9645   -0.4143 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3849   -2.8402   -1.6172 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1063   -3.2725   -1.3074 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5409   -4.2533   -2.5124 P   0  0  0  0  0  5  0  0  0  0  0  0
   -1.4726   -3.4850   -3.4000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6979   -4.9740   -3.4373 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3476   -5.5403   -1.7259 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3533   -6.3575   -1.1816 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9937   -7.5319   -0.4549 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8306   -6.9752    0.5980 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0585   -8.3992    0.1139 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8837   -8.9761   -0.6218 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1320   -8.5747    1.4759 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9676   -0.8951   -0.2681 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1043   -0.8772    0.8533 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1753   -1.8368    1.6511 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8403    0.2131    1.0824 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7476   -0.0929    2.2241 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6124   -1.3104    2.0241 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4957   -1.2353    0.8300 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4847   -0.1219    0.8446 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5624    0.5389    1.8626 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3417    0.1714   -0.3371 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2324    1.3489    0.0112 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.4441    2.5620    0.3505 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.2107    2.6206   -0.2947 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2540    3.7288   -0.1412 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5334    3.1686   -0.6816 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.0725    3.8911   -1.7170 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1160    1.7481   -1.1087 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.3117    0.9186   -1.3341 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7230   -0.1158   -0.6632 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9904   -0.8208   -1.0804 C   0  0  1  0  0  0  0  0  0  0  0  0
   -9.8779   -2.1878   -1.0048 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1661   -0.3234   -0.2731 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3754    1.1659   -0.4627 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.5325    1.6865    0.3219 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.8448    1.0309   -0.0567 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.9294    1.6591    0.8220 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2708    2.5347    1.9969 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.9550    2.7677    0.3597 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.8712    1.3452    0.7465 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1684    3.1671    1.4179 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.2427    4.3035    0.4276 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.9024    2.7895   -1.5474 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8967    1.6987   -0.5555 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3687    4.6400   -1.1683 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6020    3.2702   -2.0291 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3911    4.0370    0.9465 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1804    4.3377   -0.3008 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2350    1.6076    0.7013 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7079    2.3125    1.2302 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5537    1.5837   -1.6374 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6609    0.4980   -0.6111 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9858    3.2131   -1.9190 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2623    1.6018   -2.2911 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7753    3.2815   -1.4094 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6978    3.4952    0.0765 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1410    0.9245   -0.7640 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6129    2.2221    0.2933 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5315    1.6923    1.9115 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1158    0.4036    0.8569 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9930   -0.7947    0.9195 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9280   -0.7339    2.4784 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4501    0.9742    3.4317 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6321   -0.5259    3.0524 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1481    2.2112    1.7821 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1604    1.1240    2.7032 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8675   -2.5249   -0.7007 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3969   -1.0079   -1.5905 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7722   -2.6664    0.4606 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0994   -3.6413   -1.8054 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3289   -2.1732   -2.4884 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4412   -5.2670   -2.8387 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3061   -5.8208   -0.4866 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2833   -6.7762   -1.9922 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6252   -8.0602   -1.1777 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5534   -7.4299    1.5014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8276   -7.1729    0.3951 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5929   -9.3715    1.8671 H   0  0  0  0  0  0  0  0  0  0  0  0
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 57131  1  0
M  END


  Mrv1652309132117522D          

 57 57  0  0  1  0            999 V2000
    9.6204  -19.8747    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6204  -20.6997    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.9060  -21.1122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1915  -20.6997    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1915  -19.8747    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    7.3665  -19.8747    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0165  -19.8747    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1915  -19.0497    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.3822  -17.3997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.2400  -17.3997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6204  -17.3997    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   10.3349  -18.6372    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0494  -17.3997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7639  -17.8122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4783  -17.3997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1928  -17.8122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9073  -17.3997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   15.3362  -17.3997    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   16.2294  -16.4076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   16.2614  -18.5422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.0494  -20.6997    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
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  5  7  2  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
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 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
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 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
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 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 10 29  1  1  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 30 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 36 38  1  0  0  0  0
 39 38  1  1  0  0  0
 39 40  1  0  0  0  0
 40 41  1  1  0  0  0
 40 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  1  0  0  0
 43 45  1  0  0  0  0
 39 45  1  0  0  0  0
 45 46  1  6  0  0  0
 46 47  2  0  0  0  0
 47 48  1  0  0  0  0
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 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
  2 55  1  0  0  0  0
 55 56  1  0  0  0  0
 55 57  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0281034

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCCCCCCCCCCC(=O)OC[C@H](COP(O)(=O)OC[C@H](N)C(O)=O)OC(=O)CCCCC(=O)C[C@H]1[C@@H](O)C[C@@H](O)[C@@H]1\C=C\[C@@H](O)CCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C41H74NO14P/c1-3-5-7-8-9-10-11-12-13-14-15-17-22-39(47)53-28-33(29-54-57(51,52)55-30-36(42)41(49)50)56-40(48)23-19-18-21-32(44)26-35-34(37(45)27-38(35)46)25-24-31(43)20-16-6-4-2/h24-25,31,33-38,43,45-46H,3-23,26-30,42H2,1-2H3,(H,49,50)(H,51,52)/b25-24+/t31-,33+,34+,35+,36-,37+,38-/m0/s1

> <INCHI_KEY>
RASSBXXEDZALOP-KWGRRWEASA-N

> <FORMULA>
C41H74NO14P

> <MOLECULAR_WEIGHT>
836.01

> <EXACT_MASS>
835.484693065

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
131

> <JCHEM_AVERAGE_POLARIZABILITY>
93.26408222249826

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-amino-3-({[(2R)-2-({7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(1E,3S)-3-hydroxyoct-1-en-1-yl]cyclopentyl]-6-oxoheptanoyl}oxy)-3-(pentadecanoyloxy)propoxy](hydroxy)phosphoryl}oxy)propanoic acid

> <ALOGPS_LOGP>
1.29

> <JCHEM_LOGP>
4.586013931725856

> <ALOGPS_LOGS>
-5.74

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
2.17846409823631

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.468315263933023

> <JCHEM_PKA_STRONGEST_BASIC>
9.376601264059143

> <JCHEM_POLAR_SURFACE_AREA>
249.43999999999997

> <JCHEM_REFRACTIVITY>
215.14470000000009

> <JCHEM_ROTATABLE_BOND_COUNT>
38

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.51e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-amino-3-{[(2R)-2-({7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(1E,3S)-3-hydroxyoct-1-en-1-yl]cyclopentyl]-6-oxoheptanoyl}oxy)-3-(pentadecanoyloxy)propoxy(hydroxy)phosphoryl]oxy}propanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0281034
     RDKit          3D
PS(15:0/6 keto-PGF1alpha)
131131  0  0  0  0  0  0  0  0999 V2000
   15.0665    2.4062    0.9043 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8633    3.2882    0.5716 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2016    2.7489   -0.6825 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0068    3.5894   -1.0508 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9516    3.6266    0.0150 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3875    2.2694    0.3623 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7373    1.5676   -0.7853 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5989    2.2614   -1.4112 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4059    2.6613   -0.6633 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5414    1.6629    0.0064 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1707    0.9294    1.1267 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2981   -0.0773    1.7674 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1290    0.3643    2.4999 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0214    1.1290    1.9050 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4113    0.4232    0.7578 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5186    1.0671    0.1084 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7756   -0.8271    0.4182 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2615   -1.5751   -0.6199 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8381   -1.9645   -0.4143 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3849   -2.8402   -1.6172 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1063   -3.2725   -1.3074 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5409   -4.2533   -2.5124 P   0  0  0  0  0  5  0  0  0  0  0  0
   -1.4726   -3.4850   -3.4000 O   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  N   UNK     0      17.958 -37.099   0.000  0.00  0.00           N+0
HETATM    2  C   UNK     0      17.958 -38.639   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      16.624 -39.409   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0      15.291 -38.639   0.000  0.00  0.00           O+0
HETATM    5  P   UNK     0      15.291 -37.099   0.000  0.00  0.00           P+0
HETATM    6  O   UNK     0      13.751 -37.099   0.000  0.00  0.00           O+0
HETATM    7  O   UNK     0      16.831 -37.099   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0      15.291 -35.559   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      16.624 -34.789   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      16.624 -33.249   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      15.291 -32.479   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      13.957 -33.249   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0      12.623 -32.479   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      12.623 -30.939   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0      11.290 -33.249   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       9.956 -32.479   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       8.622 -33.249   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       7.289 -32.479   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       5.955 -33.249   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       4.621 -32.479   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       3.288 -33.249   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       1.954 -32.479   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       0.620 -33.249   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -0.713 -32.479   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -2.047 -33.249   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -3.381 -32.479   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -4.714 -33.249   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -6.048 -32.479   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      17.958 -32.479   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0      19.292 -33.249   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      19.292 -34.789   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0      20.626 -32.479   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      21.959 -33.249   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      23.293 -32.479   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      24.627 -33.249   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      25.960 -32.479   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0      25.960 -30.939   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0      27.294 -33.249   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      28.628 -32.479   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      28.789 -30.948   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0      27.644 -29.917   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0      30.295 -30.628   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      31.065 -31.961   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0      32.596 -32.122   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0      30.034 -33.106   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      30.355 -34.612   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      31.819 -35.088   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      32.139 -36.594   0.000  0.00  0.00           C+0
HETATM   49  O   UNK     0      30.995 -37.625   0.000  0.00  0.00           O+0
HETATM   50  C   UNK     0      33.604 -37.070   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      33.924 -38.577   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      35.389 -39.052   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      35.709 -40.559   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      37.174 -41.035   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      19.292 -39.409   0.000  0.00  0.00           C+0
HETATM   56  O   UNK     0      19.292 -40.949   0.000  0.00  0.00           O+0
HETATM   57  O   UNK     0      20.626 -38.639   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   55                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6    7    8                                             
CONECT    6    5                                                            
CONECT    7    5                                                            
CONECT    8    5    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   29                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   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                                                            
CONECT   29   10   30                                                       
CONECT   30   29   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35   37   38                                                  
CONECT   37   36                                                            
CONECT   38   36   39                                                       
CONECT   39   38   40   45                                                  
CONECT   40   39   41   42                                                  
CONECT   41   40                                                            
CONECT   42   40   43                                                       
CONECT   43   42   44   45                                                  
CONECT   44   43                                                            
CONECT   45   43   39   46                                                  
CONECT   46   45   47                                                       
CONECT   47   46   48                                                       
CONECT   48   47   49   50                                                  
CONECT   49   48                                                            
CONECT   50   48   51                                                       
CONECT   51   50   52                                                       
CONECT   52   51   53                                                       
CONECT   53   52   54                                                       
CONECT   54   53                                                            
CONECT   55    2   56   57                                                  
CONECT   56   55                                                            
CONECT   57   55                                                            
MASTER        0    0    0    0    0    0    0    0   57    0  114    0
END

COMPND    HMDB0281034
HETATM    1  C1  UNL     1      15.066   2.406   0.904  1.00  0.00           C  
HETATM    2  C2  UNL     1      13.863   3.288   0.572  1.00  0.00           C  
HETATM    3  C3  UNL     1      13.202   2.749  -0.683  1.00  0.00           C  
HETATM    4  C4  UNL     1      12.007   3.589  -1.051  1.00  0.00           C  
HETATM    5  C5  UNL     1      10.952   3.627   0.015  1.00  0.00           C  
HETATM    6  C6  UNL     1      10.388   2.269   0.362  1.00  0.00           C  
HETATM    7  C7  UNL     1       9.737   1.568  -0.785  1.00  0.00           C  
HETATM    8  C8  UNL     1       8.599   2.261  -1.411  1.00  0.00           C  
HETATM    9  C9  UNL     1       7.406   2.661  -0.663  1.00  0.00           C  
HETATM   10  C10 UNL     1       6.541   1.663   0.006  1.00  0.00           C  
HETATM   11  C11 UNL     1       7.171   0.929   1.127  1.00  0.00           C  
HETATM   12  C12 UNL     1       6.298  -0.077   1.767  1.00  0.00           C  
HETATM   13  C13 UNL     1       5.129   0.364   2.500  1.00  0.00           C  
HETATM   14  C14 UNL     1       4.021   1.129   1.905  1.00  0.00           C  
HETATM   15  C15 UNL     1       3.411   0.423   0.758  1.00  0.00           C  
HETATM   16  O1  UNL     1       2.519   1.067   0.108  1.00  0.00           O  
HETATM   17  O2  UNL     1       3.776  -0.827   0.418  1.00  0.00           O  
HETATM   18  C16 UNL     1       3.261  -1.575  -0.620  1.00  0.00           C  
HETATM   19  C17 UNL     1       1.838  -1.964  -0.414  1.00  0.00           C  
HETATM   20  C18 UNL     1       1.385  -2.840  -1.617  1.00  0.00           C  
HETATM   21  O3  UNL     1       0.106  -3.273  -1.307  1.00  0.00           O  
HETATM   22  P1  UNL     1      -0.541  -4.253  -2.512  1.00  0.00           P  
HETATM   23  O4  UNL     1      -1.473  -3.485  -3.400  1.00  0.00           O  
HETATM   24  O5  UNL     1       0.698  -4.974  -3.437  1.00  0.00           O  
HETATM   25  O6  UNL     1      -1.348  -5.540  -1.726  1.00  0.00           O  
HETATM   26  C19 UNL     1      -0.353  -6.357  -1.182  1.00  0.00           C  
HETATM   27  C20 UNL     1      -0.994  -7.532  -0.455  1.00  0.00           C  
HETATM   28  N1  UNL     1      -1.831  -6.975   0.598  1.00  0.00           N  
HETATM   29  C21 UNL     1       0.058  -8.399   0.114  1.00  0.00           C  
HETATM   30  O7  UNL     1       0.884  -8.976  -0.622  1.00  0.00           O  
HETATM   31  O8  UNL     1       0.132  -8.575   1.476  1.00  0.00           O  
HETATM   32  O9  UNL     1       0.968  -0.895  -0.268  1.00  0.00           O  
HETATM   33  C22 UNL     1       0.104  -0.877   0.853  1.00  0.00           C  
HETATM   34  O10 UNL     1       0.175  -1.837   1.651  1.00  0.00           O  
HETATM   35  C23 UNL     1      -0.840   0.213   1.082  1.00  0.00           C  
HETATM   36  C24 UNL     1      -1.748  -0.093   2.224  1.00  0.00           C  
HETATM   37  C25 UNL     1      -2.612  -1.310   2.024  1.00  0.00           C  
HETATM   38  C26 UNL     1      -3.496  -1.235   0.830  1.00  0.00           C  
HETATM   39  C27 UNL     1      -4.485  -0.122   0.845  1.00  0.00           C  
HETATM   40  O11 UNL     1      -4.562   0.539   1.863  1.00  0.00           O  
HETATM   41  C28 UNL     1      -5.342   0.171  -0.337  1.00  0.00           C  
HETATM   42  C29 UNL     1      -6.232   1.349   0.011  1.00  0.00           C  
HETATM   43  C30 UNL     1      -5.444   2.562   0.351  1.00  0.00           C  
HETATM   44  O12 UNL     1      -4.211   2.621  -0.295  1.00  0.00           O  
HETATM   45  C31 UNL     1      -6.254   3.729  -0.141  1.00  0.00           C  
HETATM   46  C32 UNL     1      -7.533   3.169  -0.682  1.00  0.00           C  
HETATM   47  O13 UNL     1      -8.072   3.891  -1.717  1.00  0.00           O  
HETATM   48  C33 UNL     1      -7.116   1.748  -1.109  1.00  0.00           C  
HETATM   49  C34 UNL     1      -8.312   0.919  -1.334  1.00  0.00           C  
HETATM   50  C35 UNL     1      -8.723  -0.116  -0.663  1.00  0.00           C  
HETATM   51  C36 UNL     1      -9.990  -0.821  -1.080  1.00  0.00           C  
HETATM   52  O14 UNL     1      -9.878  -2.188  -1.005  1.00  0.00           O  
HETATM   53  C37 UNL     1     -11.166  -0.323  -0.273  1.00  0.00           C  
HETATM   54  C38 UNL     1     -11.375   1.166  -0.463  1.00  0.00           C  
HETATM   55  C39 UNL     1     -12.533   1.687   0.322  1.00  0.00           C  
HETATM   56  C40 UNL     1     -13.845   1.031  -0.057  1.00  0.00           C  
HETATM   57  C41 UNL     1     -14.929   1.659   0.822  1.00  0.00           C  
HETATM   58  H1  UNL     1      15.271   2.535   1.997  1.00  0.00           H  
HETATM   59  H2  UNL     1      15.955   2.768   0.360  1.00  0.00           H  
HETATM   60  H3  UNL     1      14.871   1.345   0.746  1.00  0.00           H  
HETATM   61  H4  UNL     1      13.168   3.167   1.418  1.00  0.00           H  
HETATM   62  H5  UNL     1      14.243   4.304   0.428  1.00  0.00           H  
HETATM   63  H6  UNL     1      13.902   2.790  -1.547  1.00  0.00           H  
HETATM   64  H7  UNL     1      12.897   1.699  -0.556  1.00  0.00           H  
HETATM   65  H8  UNL     1      12.369   4.640  -1.168  1.00  0.00           H  
HETATM   66  H9  UNL     1      11.602   3.270  -2.029  1.00  0.00           H  
HETATM   67  H10 UNL     1      11.391   4.037   0.946  1.00  0.00           H  
HETATM   68  H11 UNL     1      10.180   4.338  -0.301  1.00  0.00           H  
HETATM   69  H12 UNL     1      11.235   1.608   0.701  1.00  0.00           H  
HETATM   70  H13 UNL     1       9.708   2.313   1.230  1.00  0.00           H  
HETATM   71  H14 UNL     1      10.554   1.584  -1.637  1.00  0.00           H  
HETATM   72  H15 UNL     1       9.661   0.498  -0.611  1.00  0.00           H  
HETATM   73  H16 UNL     1       8.986   3.213  -1.919  1.00  0.00           H  
HETATM   74  H17 UNL     1       8.262   1.602  -2.291  1.00  0.00           H  
HETATM   75  H18 UNL     1       6.775   3.281  -1.409  1.00  0.00           H  
HETATM   76  H19 UNL     1       7.698   3.495   0.077  1.00  0.00           H  
HETATM   77  H20 UNL     1       6.141   0.925  -0.764  1.00  0.00           H  
HETATM   78  H21 UNL     1       5.613   2.222   0.293  1.00  0.00           H  
HETATM   79  H22 UNL     1       7.531   1.692   1.911  1.00  0.00           H  
HETATM   80  H23 UNL     1       8.116   0.404   0.857  1.00  0.00           H  
HETATM   81  H24 UNL     1       5.993  -0.795   0.919  1.00  0.00           H  
HETATM   82  H25 UNL     1       6.928  -0.734   2.478  1.00  0.00           H  
HETATM   83  H26 UNL     1       5.450   0.974   3.432  1.00  0.00           H  
HETATM   84  H27 UNL     1       4.632  -0.526   3.052  1.00  0.00           H  
HETATM   85  H28 UNL     1       4.148   2.211   1.782  1.00  0.00           H  
HETATM   86  H29 UNL     1       3.160   1.124   2.703  1.00  0.00           H  
HETATM   87  H30 UNL     1       3.867  -2.525  -0.701  1.00  0.00           H  
HETATM   88  H31 UNL     1       3.397  -1.008  -1.590  1.00  0.00           H  
HETATM   89  H32 UNL     1       1.772  -2.666   0.461  1.00  0.00           H  
HETATM   90  H33 UNL     1       2.099  -3.641  -1.805  1.00  0.00           H  
HETATM   91  H34 UNL     1       1.329  -2.173  -2.488  1.00  0.00           H  
HETATM   92  H35 UNL     1       1.441  -5.267  -2.839  1.00  0.00           H  
HETATM   93  H36 UNL     1       0.306  -5.821  -0.487  1.00  0.00           H  
HETATM   94  H37 UNL     1       0.283  -6.776  -1.992  1.00  0.00           H  
HETATM   95  H38 UNL     1      -1.625  -8.060  -1.178  1.00  0.00           H  
HETATM   96  H39 UNL     1      -1.553  -7.430   1.501  1.00  0.00           H  
HETATM   97  H40 UNL     1      -2.828  -7.173   0.395  1.00  0.00           H  
HETATM   98  H41 UNL     1       0.593  -9.371   1.867  1.00  0.00           H  
HETATM   99  H42 UNL     1      -1.381   0.522   0.163  1.00  0.00           H  
HETATM  100  H43 UNL     1      -0.234   1.114   1.385  1.00  0.00           H  
HETATM  101  H44 UNL     1      -1.095  -0.270   3.118  1.00  0.00           H  
HETATM  102  H45 UNL     1      -2.384   0.766   2.478  1.00  0.00           H  
HETATM  103  H46 UNL     1      -3.299  -1.340   2.924  1.00  0.00           H  
HETATM  104  H47 UNL     1      -2.038  -2.239   2.005  1.00  0.00           H  
HETATM  105  H48 UNL     1      -2.883  -1.226  -0.096  1.00  0.00           H  
HETATM  106  H49 UNL     1      -4.079  -2.189   0.788  1.00  0.00           H  
HETATM  107  H50 UNL     1      -5.970  -0.689  -0.553  1.00  0.00           H  
HETATM  108  H51 UNL     1      -4.737   0.368  -1.246  1.00  0.00           H  
HETATM  109  H52 UNL     1      -6.826   1.055   0.882  1.00  0.00           H  
HETATM  110  H53 UNL     1      -5.320   2.676   1.464  1.00  0.00           H  
HETATM  111  H54 UNL     1      -4.106   3.374  -0.896  1.00  0.00           H  
HETATM  112  H55 UNL     1      -6.413   4.496   0.642  1.00  0.00           H  
HETATM  113  H56 UNL     1      -5.756   4.270  -0.991  1.00  0.00           H  
HETATM  114  H57 UNL     1      -8.250   3.071   0.183  1.00  0.00           H  
HETATM  115  H58 UNL     1      -7.875   4.863  -1.524  1.00  0.00           H  
HETATM  116  H59 UNL     1      -6.512   1.883  -2.034  1.00  0.00           H  
HETATM  117  H60 UNL     1      -8.935   1.230  -2.194  1.00  0.00           H  
HETATM  118  H61 UNL     1      -8.158  -0.445   0.184  1.00  0.00           H  
HETATM  119  H62 UNL     1     -10.202  -0.547  -2.155  1.00  0.00           H  
HETATM  120  H63 UNL     1      -9.976  -2.580  -0.124  1.00  0.00           H  
HETATM  121  H64 UNL     1     -11.021  -0.542   0.802  1.00  0.00           H  
HETATM  122  H65 UNL     1     -12.086  -0.870  -0.566  1.00  0.00           H  
HETATM  123  H66 UNL     1     -10.469   1.708  -0.123  1.00  0.00           H  
HETATM  124  H67 UNL     1     -11.542   1.341  -1.534  1.00  0.00           H  
HETATM  125  H68 UNL     1     -12.362   1.638   1.416  1.00  0.00           H  
HETATM  126  H69 UNL     1     -12.640   2.770   0.080  1.00  0.00           H  
HETATM  127  H70 UNL     1     -14.134   1.281  -1.097  1.00  0.00           H  
HETATM  128  H71 UNL     1     -13.848  -0.058   0.048  1.00  0.00           H  
HETATM  129  H72 UNL     1     -15.107   2.685   0.443  1.00  0.00           H  
HETATM  130  H73 UNL     1     -15.841   1.033   0.856  1.00  0.00           H  
HETATM  131  H74 UNL     1     -14.504   1.771   1.839  1.00  0.00           H  
CONECT    1    2   58   59   60
CONECT    2    3   61   62
CONECT    3    4   63   64
CONECT    4    5   65   66
CONECT    5    6   67   68
CONECT    6    7   69   70
CONECT    7    8   71   72
CONECT    8    9   73   74
CONECT    9   10   75   76
CONECT   10   11   77   78
CONECT   11   12   79   80
CONECT   12   13   81   82
CONECT   13   14   83   84
CONECT   14   15   85   86
CONECT   15   16   16   17
CONECT   17   18
CONECT   18   19   87   88
CONECT   19   20   32   89
CONECT   20   21   90   91
CONECT   21   22
CONECT   22   23   23   24   25
CONECT   24   92
CONECT   25   26
CONECT   26   27   93   94
CONECT   27   28   29   95
CONECT   28   96   97
CONECT   29   30   30   31
CONECT   31   98
CONECT   32   33
CONECT   33   34   34   35
CONECT   35   36   99  100
CONECT   36   37  101  102
CONECT   37   38  103  104
CONECT   38   39  105  106
CONECT   39   40   40   41
CONECT   41   42  107  108
CONECT   42   43   48  109
CONECT   43   44   45  110
CONECT   44  111
CONECT   45   46  112  113
CONECT   46   47   48  114
CONECT   47  115
CONECT   48   49  116
CONECT   49   50   50  117
CONECT   50   51  118
CONECT   51   52   53  119
CONECT   52  120
CONECT   53   54  121  122
CONECT   54   55  123  124
CONECT   55   56  125  126
CONECT   56   57  127  128
CONECT   57  129  130  131
END

HMDB0281034
     RDKit          3D
PS(15:0/6 keto-PGF1alpha)
131131  0  0  0  0  0  0  0  0999 V2000
   15.0665    2.4062    0.9043 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8633    3.2882    0.5716 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2016    2.7489   -0.6825 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0068    3.5894   -1.0508 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9516    3.6266    0.0150 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3875    2.2694    0.3623 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7373    1.5676   -0.7853 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5989    2.2614   -1.4112 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4059    2.6613   -0.6633 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5414    1.6629    0.0064 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1707    0.9294    1.1267 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2981   -0.0773    1.7674 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1290    0.3643    2.4999 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0214    1.1290    1.9050 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4113    0.4232    0.7578 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5186    1.0671    0.1084 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7756   -0.8271    0.4182 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2615   -1.5751   -0.6199 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8381   -1.9645   -0.4143 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3849   -2.8402   -1.6172 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1063   -3.2725   -1.3074 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5409   -4.2533   -2.5124 P   0  0  0  0  0  5  0  0  0  0  0  0
   -1.4726   -3.4850   -3.4000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6979   -4.9740   -3.4373 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3476   -5.5403   -1.7259 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3533   -6.3575   -1.1816 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9937   -7.5319   -0.4549 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8306   -6.9752    0.5980 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0585   -8.3992    0.1139 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8837   -8.9761   -0.6218 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1320   -8.5747    1.4759 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9676   -0.8951   -0.2681 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1043   -0.8772    0.8533 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1753   -1.8368    1.6511 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8403    0.2131    1.0824 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7476   -0.0929    2.2241 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6124   -1.3104    2.0241 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-Amino-3-({[(2R)-2-({7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(1E,3S)-3-hydroxyoct-1-en-1-yl]cyclopentyl]-6-oxoheptanoyl}oxy)-3-(pentadecanoyloxy)propoxy](hydroxy)phosphoryl}oxy)propanoate	Generator

Chemical Formula

C₄₁H₇₄NO₁₄P

Average Molecular Weight

836.01

Monoisotopic Molecular Weight

835.484693065

IUPAC Name

(2S)-2-amino-3-({[(2R)-2-({7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(1E,3S)-3-hydroxyoct-1-en-1-yl]cyclopentyl]-6-oxoheptanoyl}oxy)-3-(pentadecanoyloxy)propoxy](hydroxy)phosphoryl}oxy)propanoic acid

Traditional Name

(2S)-2-amino-3-{[(2R)-2-({7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(1E,3S)-3-hydroxyoct-1-en-1-yl]cyclopentyl]-6-oxoheptanoyl}oxy)-3-(pentadecanoyloxy)propoxy(hydroxy)phosphoryl]oxy}propanoic acid

CAS Registry Number

Not Available

SMILES

CCCCCCCCCCCCCCC(=O)OC[C@H](COP(O)(=O)OC[C@H](N)C(O)=O)OC(=O)CCCCC(=O)C[C@H]1[C@@H](O)C[C@@H](O)[C@@H]1\C=C\[C@@H](O)CCCCC

InChI Identifier

InChI=1S/C41H74NO14P/c1-3-5-7-8-9-10-11-12-13-14-15-17-22-39(47)53-28-33(29-54-57(51,52)55-30-36(42)41(49)50)56-40(48)23-19-18-21-32(44)26-35-34(37(45)27-38(35)46)25-24-31(43)20-16-6-4-2/h24-25,31,33-38,43,45-46H,3-23,26-30,42H2,1-2H3,(H,49,50)(H,51,52)/b25-24+/t31-,33+,34+,35+,36-,37+,38-/m0/s1

InChI Key

RASSBXXEDZALOP-KWGRRWEASA-N

Chemical Taxonomy

Classification

Not classified

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Organelle

endoplasmic reticulum (HMDB: HMDB0281034)

golgi apparatus membrane (HMDB: HMDB0281034)
cell membrane (HMDB: HMDB0281034)

Cell

All cells and tissues (HMDB: HMDB0281034)

Process

Naturally occurring process

Biological process

Biochemical pathway

Metabolic pathway

phosphatidylserine biosynthesis (HMDB: HMDB0281034)

Role

Biological role

Nutrient

Nutrient (PMID: 15979148)

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	1.29	ALOGPS
logP	4.59	ChemAxon
logS	-5.7	ALOGPS
pKa (Strongest Acidic)	1.47	ChemAxon
pKa (Strongest Basic)	9.38	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	11	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	249.44 Å²	ChemAxon
Rotatable Bond Count	38	ChemAxon
Refractivity	215.14 m³·mol⁻¹	ChemAxon
Polarizability	93.26 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]+	290.953	32859911
AllCCS	[M+H-H2O]+	291.137	32859911
AllCCS	[M+Na]+	290.679	32859911
AllCCS	[M+NH4]+	290.745	32859911
AllCCS	[M-H]-	286.966	32859911
AllCCS	[M+Na-2H]-	292.272	32859911
AllCCS	[M+HCOO]-	298.153	32859911
DeepCCS	[M+H]+	266.049	30932474
DeepCCS	[M-H]-	264.122	30932474
DeepCCS	[M-2H]-	298.342	30932474
DeepCCS	[M+Na]+	272.512	30932474

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
PS(15:0/6 keto-PGF1alpha)	CCCCCCCCCCCCCCC(=O)OC[C@H](COP(O)(=O)OC[C@H](N)C(O)=O)OC(=O)CCCCC(=O)C[C@H]1[C@@H](O)C[C@@H](O)[C@@H]1\C=C\[C@@H](O)CCCCC	5757.8	Standard polar	33892256
PS(15:0/6 keto-PGF1alpha)	CCCCCCCCCCCCCCC(=O)OC[C@H](COP(O)(=O)OC[C@H](N)C(O)=O)OC(=O)CCCCC(=O)C[C@H]1[C@@H](O)C[C@@H](O)[C@@H]1\C=C\[C@@H](O)CCCCC	5226.9	Standard non polar	33892256
PS(15:0/6 keto-PGF1alpha)	CCCCCCCCCCCCCCC(=O)OC[C@H](COP(O)(=O)OC[C@H](N)C(O)=O)OC(=O)CCCCC(=O)C[C@H]1[C@@H](O)C[C@@H](O)[C@@H]1\C=C\[C@@H](O)CCCCC	6062.8	Semi standard non polar	33892256

Spectra

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - PS(15:0/6 keto-PGF1alpha) 10V, Negative-QTOF	splash10-001i-0000000090-da79e8795c83705703c5	2021-09-28	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - PS(15:0/6 keto-PGF1alpha) 20V, Negative-QTOF	splash10-001i-0000000190-83a3dae1920e4a6d9007	2021-09-28	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - PS(15:0/6 keto-PGF1alpha) 40V, Negative-QTOF	splash10-05pn-0139050530-d45acd4be3bee17d2ea4	2021-09-28	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - PS(15:0/6 keto-PGF1alpha) 10V, Positive-QTOF	splash10-14i6-0000009990-9db7f53952c6b9217bc0	2021-09-28	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - PS(15:0/6 keto-PGF1alpha) 20V, Positive-QTOF	splash10-0k96-0900009990-af51032860c42152cffa	2021-09-28	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - PS(15:0/6 keto-PGF1alpha) 40V, Positive-QTOF	splash10-0k96-0900009990-af51032860c42152cffa	2021-09-28	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - PS(15:0/6 keto-PGF1alpha) 10V, Positive-QTOF	splash10-000i-0000001090-282b2afd7d0e6fe0f880	2021-09-28	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - PS(15:0/6 keto-PGF1alpha) 20V, Positive-QTOF	splash10-0udr-0010319150-ef76a69eebb166b459f8	2021-09-28	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - PS(15:0/6 keto-PGF1alpha) 40V, Positive-QTOF	splash10-0udi-0010319110-da5a34a2870587017e4b	2021-09-28	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - PS(15:0/6 keto-PGF1alpha) 10V, Positive-QTOF	splash10-0ab9-0000001690-411a607da8b73587c694	2021-09-28	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - PS(15:0/6 keto-PGF1alpha) 20V, Positive-QTOF	splash10-0a4i-0000000290-3931b7a2b635ad8a5071	2021-09-28	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - PS(15:0/6 keto-PGF1alpha) 40V, Positive-QTOF	splash10-0a4i-0090003310-de0103f2e0ab5b9cda8b	2021-09-28	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 PS(15:0/6 keto-PGF1alpha) (HMDB0281034)

MOL for HMDB0281034 (PS(15:0/6 keto-PGF1alpha))

3D MOL for HMDB0281034 (PS(15:0/6 keto-PGF1alpha))

3D SDF for HMDB0281034 (PS(15:0/6 keto-PGF1alpha))

3D-SDF for HMDB0281034 (PS(15:0/6 keto-PGF1alpha))

PDB for HMDB0281034 (PS(15:0/6 keto-PGF1alpha))

3D PDB for HMDB0281034 (PS(15:0/6 keto-PGF1alpha))

SMILES for HMDB0281034 (PS(15:0/6 keto-PGF1alpha))

INCHI for HMDB0281034 (PS(15:0/6 keto-PGF1alpha))

Structure for HMDB0281034 (PS(15:0/6 keto-PGF1alpha))

3D Structure for HMDB0281034 (PS(15:0/6 keto-PGF1alpha))

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

MS/MS Spectra