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Record Information

Version

5.0

Status

Predicted

Creation Date

2021-09-12 19:23:17 UTC

Update Date

2022-11-30 19:58:25 UTC

HMDB ID

HMDB0271289

Secondary Accession Numbers

None

Metabolite Identification

Common Name

PG(i-14:0/PGJ2)

Description

PG(i-14:0/PGJ2) is an oxidized phosphatidylglycerol (PG). Oxidized phosphatidylglycerols 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 phosphatidylglycerols 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, phosphatidylglycerols 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. PG(i-14:0/PGJ2), in particular, consists of one chain of one 12-methyltridecanoyl at the C-1 position and one chain of Prostaglandin J2 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 PGs can be synthesized via three different routes. In one route, the oxidized PG is synthetized de novo following the same mechanisms as for PGs 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 PG backbone, mainly through the action of LOX (PMID: 33329396 ).

Structure

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


  Mrv1652309122121232D          

 53 53  0  0  1  0            999 V2000
    8.8782  -20.9632    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8782  -20.1382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1637  -19.7257    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.4492  -20.1382    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1637  -18.9007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4492  -18.4882    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4492  -17.6632    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    6.6242  -17.6632    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2742  -17.6632    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4492  -16.8382    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1637  -16.4257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1637  -15.6007    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.4492  -15.1882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7348  -15.6007    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0203  -15.1882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0203  -14.3632    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3058  -15.6007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5914  -15.1882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8769  -15.6007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1624  -15.1882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4479  -15.6007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7335  -15.1882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0190  -15.6007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3045  -15.1882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4099  -15.6007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1244  -15.1882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8389  -15.6007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5533  -15.1882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8389  -16.4257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8782  -15.1882    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5927  -15.6007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5927  -16.4257    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3071  -15.1882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0216  -15.6007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7361  -15.1882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4505  -15.6007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1650  -15.1882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1650  -14.3632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8795  -13.9507    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.9657  -13.1303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7727  -12.9587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1852  -13.6732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0057  -13.7594    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.6332  -14.2863    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.8047  -15.0933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1916  -15.6453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3631  -16.4523    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.7500  -17.0043    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.1477  -16.7072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3193  -17.5142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1039  -17.7691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2754  -18.5761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0600  -18.8310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  6  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  7 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  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 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
 27 29  1  0  0  0  0
 12 30  1  1  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 31 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
 37 38  1  0  0  0  0
 39 38  1  1  0  0  0
 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
 41 42  1  0  0  0  0
 42 43  2  0  0  0  0
 42 44  1  0  0  0  0
 39 44  1  0  0  0  0
 44 45  1  6  0  0  0
 45 46  2  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  6  0  0  0
 47 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  1  0  0  0  0
M  END

HMDB0271289
     RDKit          3D
PG(i-14:0/PGJ2)
122122  0  0  0  0  0  0  0  0999 V2000
    5.4651    3.8959   -3.6437 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3242    4.6954   -2.3390 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3886    6.1657   -2.6942 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2660    7.0537   -1.5021 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0126    6.9319   -0.7150 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7538    7.2301   -1.4686 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6891    8.5015   -1.9834 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5912    6.9046   -0.5567 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9278    5.7701   -0.7120 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2330    5.3406    0.1291 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2820    4.8797   -0.8317 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3429    5.4190   -1.2141 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7870    3.5798   -1.2688 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0437    3.0840   -0.3682 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1703    4.0440    0.7753 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7023    3.6176    1.9324 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1080    3.4079    1.5760 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6645    2.2230    1.6890 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9728    1.0335    2.1615 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9213   -0.0547    1.0969 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2597   -0.5274    0.6536 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9837   -1.5396   -0.4481 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8050   -2.7409   -0.2606 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9344   -1.0594   -1.7433 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7103   -1.7549   -2.9115 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5185   -1.3608   -3.7147 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2863   -1.5069   -3.0595 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2464   -2.6593   -2.5823 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4587   -3.7212   -2.7445 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5364   -2.8498   -1.9005 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3934   -3.1273   -0.4327 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7829   -3.3561    0.1714 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6759   -3.6390    1.6467 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0658   -3.9054    2.2083 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0421   -4.1738    3.6627 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6130   -3.1049    4.5888 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4537   -1.9186    4.7754 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8609   -1.0093    3.7329 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9701   -0.2201    2.8909 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0656    0.7883    3.4990 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2868    1.4979    2.3500 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9615    0.1474    4.3204 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9699   -1.7946   -3.7881 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9578   -2.4990   -3.1293 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4351   -2.5029   -3.9534 P   0  0  0  0  0  5  0  0  0  0  0  0
   -6.6569   -1.2093   -4.6908 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5343   -3.7993   -5.0286 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6473   -2.6103   -2.7560 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7647   -3.9147   -2.2937 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8372   -3.9608   -1.2322 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.5195   -3.1280   -0.1698 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1926   -3.6055   -1.7771 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1871   -3.7467   -0.8169 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7198    2.8275   -3.4338 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4970    3.9039   -4.1758 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3008    4.3289   -4.2224 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4099    4.4044   -1.8172 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1885    4.3807   -1.7150 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7345    6.4230   -3.5366 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4322    6.3427   -3.0940 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1039    6.7378   -0.8054 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4369    8.0988   -1.8404 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9259    5.9509   -0.2146 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0746    7.6742    0.1218 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7185    6.5266   -2.3347 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0792    8.5873   -2.8866 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2813    7.5782    0.2319 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2584    5.1123   -1.5099 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5765    6.1115    0.8110 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0190    3.0313   -2.1840 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5665    2.1394   -0.4129 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2319    4.1608    1.0823 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2344    2.8718    2.5746 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7112    4.5525    2.6043 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7270    4.2602    1.2096 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7092    2.1281    1.4133 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6415    0.5836    2.9662 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0025    1.1094    2.6042 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3567    0.3736    0.2227 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3207   -0.9204    1.4362 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7368   -1.1131    1.4681 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9549    0.2389    0.3207 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5719   -2.8391   -2.6171 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6023   -0.3442   -4.1572 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4824   -2.0833   -4.5853 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2302   -2.0085   -2.0181 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0431   -3.7531   -2.3444 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9388   -2.2293    0.0550 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7223   -3.9788   -0.1994 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3172   -2.3783    0.0671 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3235   -4.1440   -0.3718 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1202   -4.5944    1.8349 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1911   -2.7837    2.1361 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3633   -4.8898    1.7111 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7546   -3.1784    1.8150 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1069   -4.4392    3.9572 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4831   -5.1371    3.8350 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5326   -2.8413    4.4461 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5749   -3.6142    5.6231 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4566   -2.3376    5.2204 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0609   -1.3819    5.6980 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6363   -1.4919    3.0649 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5379   -0.2239    4.2700 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6636    0.4037    2.2039 H   0  0  0  0  0  0  0  0  0  0  0  0
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 53122  1  0
M  END


  Mrv1652309122121232D          

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 52 53  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0271289

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCC[C@H](O)\C=C\[C@@H]1[C@@H](C\C=C/CCCC(=O)O[C@H](COC(=O)CCCCCCCCCCC(C)C)COP(O)(=O)OC[C@@H](O)CO)C=CC1=O

> <INCHI_IDENTIFIER>
InChI=1S/C40H69O12P/c1-4-5-14-21-34(42)25-26-37-33(24-27-38(37)44)20-16-12-13-18-23-40(46)52-36(31-51-53(47,48)50-29-35(43)28-41)30-49-39(45)22-17-11-9-7-6-8-10-15-19-32(2)3/h12,16,24-27,32-37,41-43H,4-11,13-15,17-23,28-31H2,1-3H3,(H,47,48)/b16-12-,26-25+/t33-,34-,35-,36+,37+/m0/s1

> <INCHI_KEY>
XCCYDIYSHAYQMR-LKGZWKJNSA-N

> <FORMULA>
C40H69O12P

> <MOLECULAR_WEIGHT>
772.954

> <EXACT_MASS>
772.45266466

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
122

> <JCHEM_AVERAGE_POLARIZABILITY>
87.23687455429645

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(2S)-2,3-dihydroxypropoxy][(2R)-2-{[(5Z)-7-[(1S,5R)-5-[(1E,3S)-3-hydroxyoct-1-en-1-yl]-4-oxocyclopent-2-en-1-yl]hept-5-enoyl]oxy}-3-[(12-methyltridecanoyl)oxy]propoxy]phosphinic acid

> <ALOGPS_LOGP>
5.52

> <JCHEM_LOGP>
8.009732806666669

> <ALOGPS_LOGS>
-6.23

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
13.641054753742353

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8909149268131933

> <JCHEM_PKA_STRONGEST_BASIC>
-1.5973981995057693

> <JCHEM_POLAR_SURFACE_AREA>
186.11999999999998

> <JCHEM_REFRACTIVITY>
208.06080000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
35

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.55e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2,3-dihydroxypropoxy((2R)-2-{[(5Z)-7-[(1S,5R)-5-[(1E,3S)-3-hydroxyoct-1-en-1-yl]-4-oxocyclopent-2-en-1-yl]hept-5-enoyl]oxy}-3-[(12-methyltridecanoyl)oxy]propoxy)phosphinic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0271289
     RDKit          3D
PG(i-14:0/PGJ2)
122122  0  0  0  0  0  0  0  0999 V2000
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   -7.6473   -2.6103   -2.7560 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7647   -3.9147   -2.2937 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8372   -3.9608   -1.2322 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.5195   -3.1280   -0.1698 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1926   -3.6055   -1.7771 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1871   -3.7467   -0.8169 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.4970    3.9039   -4.1758 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3008    4.3289   -4.2224 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4099    4.4044   -1.8172 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1885    4.3807   -1.7150 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7345    6.4230   -3.5366 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.7185    6.5266   -2.3347 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.5765    6.1115    0.8110 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0190    3.0313   -2.1840 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5665    2.1394   -0.4129 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2319    4.1608    1.0823 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.7112    4.5525    2.6043 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7270    4.2602    1.2096 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7092    2.1281    1.4133 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6415    0.5836    2.9662 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0025    1.1094    2.6042 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3567    0.3736    0.2227 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3207   -0.9204    1.4362 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7368   -1.1131    1.4681 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9549    0.2389    0.3207 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5719   -2.8391   -2.6171 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6023   -0.3442   -4.1572 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4824   -2.0833   -4.5853 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2302   -2.0085   -2.0181 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0431   -3.7531   -2.3444 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9388   -2.2293    0.0550 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7223   -3.9788   -0.1994 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3172   -2.3783    0.0671 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3235   -4.1440   -0.3718 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1202   -4.5944    1.8349 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1911   -2.7837    2.1361 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3633   -4.8898    1.7111 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7546   -3.1784    1.8150 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1069   -4.4392    3.9572 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4831   -5.1371    3.8350 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5326   -2.8413    4.4461 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5749   -3.6142    5.6231 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4566   -2.3376    5.2204 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0609   -1.3819    5.6980 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6363   -1.4919    3.0649 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5379   -0.2239    4.2700 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6636    0.4037    2.2039 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4006   -0.8125    2.1233 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5541    1.5862    4.0594 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1318    2.5505    2.6121 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3427    0.9639    2.1377 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8880    1.4691    1.4308 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6259   -0.7979    3.8781 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0393    0.8045    4.2923 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2772    0.0410    5.3666 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7262   -2.3234   -4.7202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2733   -0.7668   -4.0291 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7232   -4.3799   -4.8985 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8132   -4.3592   -1.9481 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1238   -4.5176   -3.1797 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9205   -5.0068   -0.8066 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1841   -3.2627    0.5450 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2267   -2.5452   -2.1201 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4504   -4.2342   -2.6475 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4408   -2.8972   -0.4011 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
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M  END

HEADER    PROTEIN                                 12-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   12-SEP-21         0                                  
HETATM    1  O   UNK     0      16.573 -39.131   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0      16.573 -37.591   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      15.239 -36.821   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0      13.905 -37.591   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0      15.239 -35.281   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      13.905 -34.511   0.000  0.00  0.00           O+0
HETATM    7  P   UNK     0      13.905 -32.971   0.000  0.00  0.00           P+0
HETATM    8  O   UNK     0      12.365 -32.971   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0      15.445 -32.971   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0      13.905 -31.431   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0      15.239 -30.661   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      15.239 -29.121   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      13.905 -28.351   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      12.572 -29.121   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0      11.238 -28.351   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      11.238 -26.811   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0       9.904 -29.121   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       8.571 -28.351   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       7.237 -29.121   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       5.903 -28.351   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       4.570 -29.121   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       3.236 -28.351   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       1.902 -29.121   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       0.568 -28.351   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -0.765 -29.121   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -2.099 -28.351   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -3.433 -29.121   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -4.766 -28.351   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -3.433 -30.661   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      16.573 -28.351   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0      17.906 -29.121   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      17.906 -30.661   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0      19.240 -28.351   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      20.574 -29.121   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      21.907 -28.351   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      23.241 -29.121   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      24.575 -28.351   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      24.575 -26.811   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      25.908 -26.041   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      26.069 -24.510   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      27.576 -24.190   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      28.346 -25.523   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0      29.877 -25.684   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0      27.315 -26.668   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      27.635 -28.174   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      26.491 -29.205   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      26.811 -30.711   0.000  0.00  0.00           C+0
HETATM   48  O   UNK     0      25.667 -31.741   0.000  0.00  0.00           O+0
HETATM   49  C   UNK     0      28.276 -31.187   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      28.596 -32.693   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      30.061 -33.169   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      30.381 -34.675   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      31.845 -35.151   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8    9   10                                             
CONECT    8    7                                                            
CONECT    9    7                                                            
CONECT   10    7   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13   30                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   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   29                                                  
CONECT   28   27                                                            
CONECT   29   27                                                            
CONECT   30   12   31                                                       
CONECT   31   30   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   39                                                       
CONECT   39   38   40   44                                                  
CONECT   40   39   41                                                       
CONECT   41   40   42                                                       
CONECT   42   41   43   44                                                  
CONECT   43   42                                                            
CONECT   44   42   39   45                                                  
CONECT   45   44   46                                                       
CONECT   46   45   47                                                       
CONECT   47   46   48   49                                                  
CONECT   48   47                                                            
CONECT   49   47   50                                                       
CONECT   50   49   51                                                       
CONECT   51   50   52                                                       
CONECT   52   51   53                                                       
CONECT   53   52                                                            
MASTER        0    0    0    0    0    0    0    0   53    0  106    0
END

COMPND    HMDB0271289
HETATM    1  C1  UNL     1       5.465   3.896  -3.644  1.00  0.00           C  
HETATM    2  C2  UNL     1       5.324   4.695  -2.339  1.00  0.00           C  
HETATM    3  C3  UNL     1       5.389   6.166  -2.694  1.00  0.00           C  
HETATM    4  C4  UNL     1       5.266   7.054  -1.502  1.00  0.00           C  
HETATM    5  C5  UNL     1       4.013   6.932  -0.715  1.00  0.00           C  
HETATM    6  C6  UNL     1       2.754   7.230  -1.469  1.00  0.00           C  
HETATM    7  O1  UNL     1       2.689   8.502  -1.983  1.00  0.00           O  
HETATM    8  C7  UNL     1       1.591   6.905  -0.557  1.00  0.00           C  
HETATM    9  C8  UNL     1       0.928   5.770  -0.712  1.00  0.00           C  
HETATM   10  C9  UNL     1      -0.233   5.341   0.129  1.00  0.00           C  
HETATM   11  C10 UNL     1      -1.282   4.880  -0.832  1.00  0.00           C  
HETATM   12  O2  UNL     1      -2.343   5.419  -1.214  1.00  0.00           O  
HETATM   13  C11 UNL     1      -0.787   3.580  -1.269  1.00  0.00           C  
HETATM   14  C12 UNL     1       0.044   3.084  -0.368  1.00  0.00           C  
HETATM   15  C13 UNL     1       0.170   4.044   0.775  1.00  0.00           C  
HETATM   16  C14 UNL     1      -0.702   3.618   1.932  1.00  0.00           C  
HETATM   17  C15 UNL     1      -2.108   3.408   1.576  1.00  0.00           C  
HETATM   18  C16 UNL     1      -2.664   2.223   1.689  1.00  0.00           C  
HETATM   19  C17 UNL     1      -1.973   1.033   2.161  1.00  0.00           C  
HETATM   20  C18 UNL     1      -1.921  -0.055   1.097  1.00  0.00           C  
HETATM   21  C19 UNL     1      -3.260  -0.527   0.654  1.00  0.00           C  
HETATM   22  C20 UNL     1      -2.984  -1.540  -0.448  1.00  0.00           C  
HETATM   23  O3  UNL     1      -2.805  -2.741  -0.261  1.00  0.00           O  
HETATM   24  O4  UNL     1      -2.934  -1.059  -1.743  1.00  0.00           O  
HETATM   25  C21 UNL     1      -2.710  -1.755  -2.912  1.00  0.00           C  
HETATM   26  C22 UNL     1      -1.518  -1.361  -3.715  1.00  0.00           C  
HETATM   27  O5  UNL     1      -0.286  -1.507  -3.059  1.00  0.00           O  
HETATM   28  C23 UNL     1       0.246  -2.659  -2.582  1.00  0.00           C  
HETATM   29  O6  UNL     1      -0.459  -3.721  -2.745  1.00  0.00           O  
HETATM   30  C24 UNL     1       1.536  -2.850  -1.900  1.00  0.00           C  
HETATM   31  C25 UNL     1       1.393  -3.127  -0.433  1.00  0.00           C  
HETATM   32  C26 UNL     1       2.783  -3.356   0.171  1.00  0.00           C  
HETATM   33  C27 UNL     1       2.676  -3.639   1.647  1.00  0.00           C  
HETATM   34  C28 UNL     1       4.066  -3.905   2.208  1.00  0.00           C  
HETATM   35  C29 UNL     1       4.042  -4.174   3.663  1.00  0.00           C  
HETATM   36  C30 UNL     1       3.613  -3.105   4.589  1.00  0.00           C  
HETATM   37  C31 UNL     1       4.454  -1.919   4.775  1.00  0.00           C  
HETATM   38  C32 UNL     1       4.861  -1.009   3.733  1.00  0.00           C  
HETATM   39  C33 UNL     1       3.970  -0.220   2.891  1.00  0.00           C  
HETATM   40  C34 UNL     1       3.066   0.788   3.499  1.00  0.00           C  
HETATM   41  C35 UNL     1       2.287   1.498   2.350  1.00  0.00           C  
HETATM   42  C36 UNL     1       1.962   0.147   4.320  1.00  0.00           C  
HETATM   43  C37 UNL     1      -3.970  -1.795  -3.788  1.00  0.00           C  
HETATM   44  O7  UNL     1      -4.958  -2.499  -3.129  1.00  0.00           O  
HETATM   45  P1  UNL     1      -6.435  -2.503  -3.953  1.00  0.00           P  
HETATM   46  O8  UNL     1      -6.657  -1.209  -4.691  1.00  0.00           O  
HETATM   47  O9  UNL     1      -6.534  -3.799  -5.029  1.00  0.00           O  
HETATM   48  O10 UNL     1      -7.647  -2.610  -2.756  1.00  0.00           O  
HETATM   49  C38 UNL     1      -7.765  -3.915  -2.294  1.00  0.00           C  
HETATM   50  C39 UNL     1      -8.837  -3.961  -1.232  1.00  0.00           C  
HETATM   51  O11 UNL     1      -8.519  -3.128  -0.170  1.00  0.00           O  
HETATM   52  C40 UNL     1     -10.193  -3.606  -1.777  1.00  0.00           C  
HETATM   53  O12 UNL     1     -11.187  -3.747  -0.817  1.00  0.00           O  
HETATM   54  H1  UNL     1       5.720   2.828  -3.434  1.00  0.00           H  
HETATM   55  H2  UNL     1       4.497   3.904  -4.176  1.00  0.00           H  
HETATM   56  H3  UNL     1       6.301   4.329  -4.222  1.00  0.00           H  
HETATM   57  H4  UNL     1       4.410   4.404  -1.817  1.00  0.00           H  
HETATM   58  H5  UNL     1       6.188   4.381  -1.715  1.00  0.00           H  
HETATM   59  H6  UNL     1       4.734   6.423  -3.537  1.00  0.00           H  
HETATM   60  H7  UNL     1       6.432   6.343  -3.094  1.00  0.00           H  
HETATM   61  H8  UNL     1       6.104   6.738  -0.805  1.00  0.00           H  
HETATM   62  H9  UNL     1       5.437   8.099  -1.840  1.00  0.00           H  
HETATM   63  H10 UNL     1       3.926   5.951  -0.215  1.00  0.00           H  
HETATM   64  H11 UNL     1       4.075   7.674   0.122  1.00  0.00           H  
HETATM   65  H12 UNL     1       2.718   6.527  -2.335  1.00  0.00           H  
HETATM   66  H13 UNL     1       3.079   8.587  -2.887  1.00  0.00           H  
HETATM   67  H14 UNL     1       1.281   7.578   0.232  1.00  0.00           H  
HETATM   68  H15 UNL     1       1.258   5.112  -1.510  1.00  0.00           H  
HETATM   69  H16 UNL     1      -0.577   6.111   0.811  1.00  0.00           H  
HETATM   70  H17 UNL     1      -1.019   3.031  -2.184  1.00  0.00           H  
HETATM   71  H18 UNL     1       0.566   2.139  -0.413  1.00  0.00           H  
HETATM   72  H19 UNL     1       1.232   4.161   1.082  1.00  0.00           H  
HETATM   73  H20 UNL     1      -0.234   2.872   2.575  1.00  0.00           H  
HETATM   74  H21 UNL     1      -0.711   4.552   2.604  1.00  0.00           H  
HETATM   75  H22 UNL     1      -2.727   4.260   1.210  1.00  0.00           H  
HETATM   76  H23 UNL     1      -3.709   2.128   1.413  1.00  0.00           H  
HETATM   77  H24 UNL     1      -2.642   0.584   2.966  1.00  0.00           H  
HETATM   78  H25 UNL     1      -1.002   1.109   2.604  1.00  0.00           H  
HETATM   79  H26 UNL     1      -1.357   0.374   0.223  1.00  0.00           H  
HETATM   80  H27 UNL     1      -1.321  -0.920   1.436  1.00  0.00           H  
HETATM   81  H28 UNL     1      -3.737  -1.113   1.468  1.00  0.00           H  
HETATM   82  H29 UNL     1      -3.955   0.239   0.321  1.00  0.00           H  
HETATM   83  H30 UNL     1      -2.572  -2.839  -2.617  1.00  0.00           H  
HETATM   84  H31 UNL     1      -1.602  -0.344  -4.157  1.00  0.00           H  
HETATM   85  H32 UNL     1      -1.482  -2.083  -4.585  1.00  0.00           H  
HETATM   86  H33 UNL     1       2.230  -2.008  -2.018  1.00  0.00           H  
HETATM   87  H34 UNL     1       2.043  -3.753  -2.344  1.00  0.00           H  
HETATM   88  H35 UNL     1       0.939  -2.229   0.055  1.00  0.00           H  
HETATM   89  H36 UNL     1       0.722  -3.979  -0.199  1.00  0.00           H  
HETATM   90  H37 UNL     1       3.317  -2.378   0.067  1.00  0.00           H  
HETATM   91  H38 UNL     1       3.323  -4.144  -0.372  1.00  0.00           H  
HETATM   92  H39 UNL     1       2.120  -4.594   1.835  1.00  0.00           H  
HETATM   93  H40 UNL     1       2.191  -2.784   2.136  1.00  0.00           H  
HETATM   94  H41 UNL     1       4.363  -4.890   1.711  1.00  0.00           H  
HETATM   95  H42 UNL     1       4.755  -3.178   1.815  1.00  0.00           H  
HETATM   96  H43 UNL     1       5.107  -4.439   3.957  1.00  0.00           H  
HETATM   97  H44 UNL     1       3.483  -5.137   3.835  1.00  0.00           H  
HETATM   98  H45 UNL     1       2.533  -2.841   4.446  1.00  0.00           H  
HETATM   99  H46 UNL     1       3.575  -3.614   5.623  1.00  0.00           H  
HETATM  100  H47 UNL     1       5.457  -2.338   5.220  1.00  0.00           H  
HETATM  101  H48 UNL     1       4.061  -1.382   5.698  1.00  0.00           H  
HETATM  102  H49 UNL     1       5.636  -1.492   3.065  1.00  0.00           H  
HETATM  103  H50 UNL     1       5.538  -0.224   4.270  1.00  0.00           H  
HETATM  104  H51 UNL     1       4.664   0.404   2.204  1.00  0.00           H  
HETATM  105  H52 UNL     1       3.401  -0.812   2.123  1.00  0.00           H  
HETATM  106  H53 UNL     1       3.554   1.586   4.059  1.00  0.00           H  
HETATM  107  H54 UNL     1       2.132   2.551   2.612  1.00  0.00           H  
HETATM  108  H55 UNL     1       1.343   0.964   2.138  1.00  0.00           H  
HETATM  109  H56 UNL     1       2.888   1.469   1.431  1.00  0.00           H  
HETATM  110  H57 UNL     1       1.626  -0.798   3.878  1.00  0.00           H  
HETATM  111  H58 UNL     1       1.039   0.804   4.292  1.00  0.00           H  
HETATM  112  H59 UNL     1       2.277   0.041   5.367  1.00  0.00           H  
HETATM  113  H60 UNL     1      -3.726  -2.323  -4.720  1.00  0.00           H  
HETATM  114  H61 UNL     1      -4.273  -0.767  -4.029  1.00  0.00           H  
HETATM  115  H62 UNL     1      -5.723  -4.380  -4.898  1.00  0.00           H  
HETATM  116  H63 UNL     1      -6.813  -4.359  -1.948  1.00  0.00           H  
HETATM  117  H64 UNL     1      -8.124  -4.518  -3.180  1.00  0.00           H  
HETATM  118  H65 UNL     1      -8.921  -5.007  -0.807  1.00  0.00           H  
HETATM  119  H66 UNL     1      -9.184  -3.263   0.545  1.00  0.00           H  
HETATM  120  H67 UNL     1     -10.227  -2.545  -2.120  1.00  0.00           H  
HETATM  121  H68 UNL     1     -10.450  -4.234  -2.647  1.00  0.00           H  
HETATM  122  H69 UNL     1     -11.441  -2.897  -0.401  1.00  0.00           H  
CONECT    1    2   54   55   56
CONECT    2    3   57   58
CONECT    3    4   59   60
CONECT    4    5   61   62
CONECT    5    6   63   64
CONECT    6    7    8   65
CONECT    7   66
CONECT    8    9    9   67
CONECT    9   10   68
CONECT   10   11   15   69
CONECT   11   12   12   13
CONECT   13   14   14   70
CONECT   14   15   71
CONECT   15   16   72
CONECT   16   17   73   74
CONECT   17   18   18   75
CONECT   18   19   76
CONECT   19   20   77   78
CONECT   20   21   79   80
CONECT   21   22   81   82
CONECT   22   23   23   24
CONECT   24   25
CONECT   25   26   43   83
CONECT   26   27   84   85
CONECT   27   28
CONECT   28   29   29   30
CONECT   30   31   86   87
CONECT   31   32   88   89
CONECT   32   33   90   91
CONECT   33   34   92   93
CONECT   34   35   94   95
CONECT   35   36   96   97
CONECT   36   37   98   99
CONECT   37   38  100  101
CONECT   38   39  102  103
CONECT   39   40  104  105
CONECT   40   41   42  106
CONECT   41  107  108  109
CONECT   42  110  111  112
CONECT   43   44  113  114
CONECT   44   45
CONECT   45   46   46   47   48
CONECT   47  115
CONECT   48   49
CONECT   49   50  116  117
CONECT   50   51   52  118
CONECT   51  119
CONECT   52   53  120  121
CONECT   53  122
END

HMDB0271289
     RDKit          3D
PG(i-14:0/PGJ2)
122122  0  0  0  0  0  0  0  0999 V2000
    5.4651    3.8959   -3.6437 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3242    4.6954   -2.3390 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3886    6.1657   -2.6942 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2660    7.0537   -1.5021 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0126    6.9319   -0.7150 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7538    7.2301   -1.4686 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6891    8.5015   -1.9834 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5912    6.9046   -0.5567 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9278    5.7701   -0.7120 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2330    5.3406    0.1291 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2820    4.8797   -0.8317 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3429    5.4190   -1.2141 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7870    3.5798   -1.2688 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0437    3.0840   -0.3682 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1703    4.0440    0.7753 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7023    3.6176    1.9324 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1080    3.4079    1.5760 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6645    2.2230    1.6890 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9728    1.0335    2.1615 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9213   -0.0547    1.0969 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2597   -0.5274    0.6536 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9837   -1.5396   -0.4481 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8050   -2.7409   -0.2606 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9344   -1.0594   -1.7433 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7103   -1.7549   -2.9115 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5185   -1.3608   -3.7147 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2863   -1.5069   -3.0595 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2464   -2.6593   -2.5823 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4587   -3.7212   -2.7445 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5364   -2.8498   -1.9005 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3934   -3.1273   -0.4327 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7829   -3.3561    0.1714 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6759   -3.6390    1.6467 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0658   -3.9054    2.2083 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0421   -4.1738    3.6627 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6130   -3.1049    4.5888 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4537   -1.9186    4.7754 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8609   -1.0093    3.7329 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9701   -0.2201    2.8909 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0656    0.7883    3.4990 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2868    1.4979    2.3500 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9615    0.1474    4.3204 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9699   -1.7946   -3.7881 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9578   -2.4990   -3.1293 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4351   -2.5029   -3.9534 P   0  0  0  0  0  5  0  0  0  0  0  0
   -6.6569   -1.2093   -4.6908 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5343   -3.7993   -5.0286 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6473   -2.6103   -2.7560 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7647   -3.9147   -2.2937 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8372   -3.9608   -1.2322 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.5195   -3.1280   -0.1698 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1926   -3.6055   -1.7771 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1871   -3.7467   -0.8169 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7198    2.8275   -3.4338 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4970    3.9039   -4.1758 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3008    4.3289   -4.2224 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4099    4.4044   -1.8172 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1885    4.3807   -1.7150 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7345    6.4230   -3.5366 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4322    6.3427   -3.0940 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1039    6.7378   -0.8054 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4369    8.0988   -1.8404 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9259    5.9509   -0.2146 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0746    7.6742    0.1218 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7185    6.5266   -2.3347 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0792    8.5873   -2.8866 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2813    7.5782    0.2319 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2584    5.1123   -1.5099 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5765    6.1115    0.8110 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0190    3.0313   -2.1840 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5665    2.1394   -0.4129 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2319    4.1608    1.0823 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2344    2.8718    2.5746 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7112    4.5525    2.6043 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7270    4.2602    1.2096 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7092    2.1281    1.4133 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6415    0.5836    2.9662 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0025    1.1094    2.6042 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3567    0.3736    0.2227 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3207   -0.9204    1.4362 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7368   -1.1131    1.4681 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.6363   -1.4919    3.0649 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.5541    1.5862    4.0594 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -8.1238   -4.5176   -3.1797 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -9.1841   -3.2627    0.5450 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2267   -2.5452   -2.1201 H   0  0  0  0  0  0  0  0  0  0  0  0
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  -11.4408   -2.8972   -0.4011 H   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)-2,3-Dihydroxypropoxy][(2R)-2-{[(5Z)-7-[(1S,5R)-5-[(1E,3S)-3-hydroxyoct-1-en-1-yl]-4-oxocyclopent-2-en-1-yl]hept-5-enoyl]oxy}-3-[(12-methyltridecanoyl)oxy]propoxy]phosphinate	Generator

Chemical Formula

C₄₀H₆₉O₁₂P

Average Molecular Weight

772.954

Monoisotopic Molecular Weight

772.45266466

IUPAC Name

[(2S)-2,3-dihydroxypropoxy][(2R)-2-{[(5Z)-7-[(1S,5R)-5-[(1E,3S)-3-hydroxyoct-1-en-1-yl]-4-oxocyclopent-2-en-1-yl]hept-5-enoyl]oxy}-3-[(12-methyltridecanoyl)oxy]propoxy]phosphinic acid

Traditional Name

(2S)-2,3-dihydroxypropoxy((2R)-2-{[(5Z)-7-[(1S,5R)-5-[(1E,3S)-3-hydroxyoct-1-en-1-yl]-4-oxocyclopent-2-en-1-yl]hept-5-enoyl]oxy}-3-[(12-methyltridecanoyl)oxy]propoxy)phosphinic acid

CAS Registry Number

Not Available

SMILES

CCCCC[C@H](O)\C=C\[C@@H]1[C@@H](C\C=C/CCCC(=O)O[C@H](COC(=O)CCCCCCCCCCC(C)C)COP(O)(=O)OC[C@@H](O)CO)C=CC1=O

InChI Identifier

InChI=1S/C40H69O12P/c1-4-5-14-21-34(42)25-26-37-33(24-27-38(37)44)20-16-12-13-18-23-40(46)52-36(31-51-53(47,48)50-29-35(43)28-41)30-49-39(45)22-17-11-9-7-6-8-10-15-19-32(2)3/h12,16,24-27,32-37,41-43H,4-11,13-15,17-23,28-31H2,1-3H3,(H,47,48)/b16-12-,26-25+/t33-,34-,35-,36+,37+/m0/s1

InChI Key

XCCYDIYSHAYQMR-LKGZWKJNSA-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	5.52	ALOGPS
logP	8.01	ChemAxon
logS	-6.2	ALOGPS
pKa (Strongest Acidic)	1.89	ChemAxon
pKa (Strongest Basic)	-1.6	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	186.12 Å²	ChemAxon
Rotatable Bond Count	35	ChemAxon
Refractivity	208.06 m³·mol⁻¹	ChemAxon
Polarizability	87.24 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]+	277.94	32859911
AllCCS	[M+H-H2O]+	277.869	32859911
AllCCS	[M+Na]+	277.97	32859911
AllCCS	[M+NH4]+	277.968	32859911
AllCCS	[M-H]-	265.446	32859911
AllCCS	[M+Na-2H]-	271.777	32859911
AllCCS	[M+HCOO]-	278.771	32859911
DeepCCS	[M+H]+	267.62	30932474
DeepCCS	[M-H]-	265.295	30932474
DeepCCS	[M-2H]-	298.179	30932474
DeepCCS	[M+Na]+	273.36	30932474

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
PG(i-14:0/PGJ2)	CCCCC[C@H](O)\C=C\[C@@H]1[C@@H](C\C=C/CCCC(=O)O[C@H](COC(=O)CCCCCCCCCCC(C)C)COP(O)(=O)OC[C@@H](O)CO)C=CC1=O	5411.6	Standard polar	33892256
PG(i-14:0/PGJ2)	CCCCC[C@H](O)\C=C\[C@@H]1[C@@H](C\C=C/CCCC(=O)O[C@H](COC(=O)CCCCCCCCCCC(C)C)COP(O)(=O)OC[C@@H](O)CO)C=CC1=O	4659.6	Standard non polar	33892256
PG(i-14:0/PGJ2)	CCCCC[C@H](O)\C=C\[C@@H]1[C@@H](C\C=C/CCCC(=O)O[C@H](COC(=O)CCCCCCCCCCC(C)C)COP(O)(=O)OC[C@@H](O)CO)C=CC1=O	5454.2	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - PG(i-14:0/PGJ2) GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - PG(i-14:0/PGJ2) GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - PG(i-14:0/PGJ2) GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - PG(i-14:0/PGJ2) GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - PG(i-14:0/PGJ2) GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - PG(i-14:0/PGJ2) GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - PG(i-14:0/PGJ2) GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - PG(i-14:0/PGJ2) GC-MS (TBDMS_1_3) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - PG(i-14:0/PGJ2) GC-MS (TBDMS_1_4) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - PG(i-14:0/PGJ2) GC-MS (TBDMS_1_5) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - PG(i-14:0/PGJ2) 10V, Negative-QTOF	splash10-00di-0000000900-2d8dbdb260f6c2058a57	2021-09-28	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - PG(i-14:0/PGJ2) 20V, Negative-QTOF	splash10-00ji-0179320700-138ba14656dbedb201d1	2021-09-28	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - PG(i-14:0/PGJ2) 40V, Negative-QTOF	splash10-00gi-0279320700-409c3d37e2358f6ee763	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 PG(i-14:0/PGJ2) (HMDB0271289)

MOL for HMDB0271289 (PG(i-14:0/PGJ2))

3D MOL for HMDB0271289 (PG(i-14:0/PGJ2))

3D SDF for HMDB0271289 (PG(i-14:0/PGJ2))

3D-SDF for HMDB0271289 (PG(i-14:0/PGJ2))

PDB for HMDB0271289 (PG(i-14:0/PGJ2))

3D PDB for HMDB0271289 (PG(i-14:0/PGJ2))

SMILES for HMDB0271289 (PG(i-14:0/PGJ2))

INCHI for HMDB0271289 (PG(i-14:0/PGJ2))

Structure for HMDB0271289 (PG(i-14:0/PGJ2))

3D Structure for HMDB0271289 (PG(i-14:0/PGJ2))

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra