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Record Information

Version

5.0

Status

Predicted

Creation Date

2021-09-13 16:07:38 UTC

Update Date

2022-11-30 20:03:01 UTC

HMDB ID

HMDB0281148

Secondary Accession Numbers

None

Metabolite Identification

Common Name

PS(16:0/TXB2)

Description

PS(16:0/TXB2) 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(16:0/TXB2), in particular, consists of one chain of one hexadecanoyl at the C-1 position and one chain of Thromboxane B2 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


  Mrv1652309132118082D          

 58 58  0  0  1  0            999 V2000
   12.2454  -17.0725    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.0042  -17.8615    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.2004  -18.0471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9592  -18.8361    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1554  -19.0217    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   10.3410  -19.8255    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9697  -18.2179    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3515  -19.2073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7888  -18.6040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0300  -17.8150    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4673  -17.2117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6635  -17.3974    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1008  -16.7940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3419  -16.0051    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2969  -16.9797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7342  -16.3763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9304  -16.5620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3677  -15.9586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5639  -16.1443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3227  -16.9333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5189  -17.1189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9562  -16.5156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1523  -16.7012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5897  -16.0979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2142  -16.2835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7769  -15.6802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5807  -15.8658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434  -15.2625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9473  -15.4481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8338  -17.6294    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0750  -16.8404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8788  -16.6548    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5123  -16.2371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7535  -15.4481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5573  -15.2625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7985  -14.4735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6023  -14.2879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1650  -14.8912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9688  -14.7056    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.2100  -13.9166    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.6473  -13.3133    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.0138  -13.7310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5765  -14.3343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3804  -14.1487    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.3354  -15.1233    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5315  -15.3089    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.2904  -16.0979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8531  -16.7012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6119  -17.4902    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.8081  -17.6758    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.1746  -18.0935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9334  -18.8825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4961  -19.4858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2550  -20.2748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8177  -20.8781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5669  -18.4648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3707  -18.2791    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3258  -19.2537    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
 28 29  1  0  0  0  0
 10 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  1  1  0  0  0
 40 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 43 45  1  0  0  0  0
 45 46  1  0  0  0  0
 39 46  1  0  0  0  0
 46 47  1  6  0  0  0
 47 48  2  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  6  0  0  0
 49 51  1  0  0  0  0
 51 52  1  0  0  0  0
 52 53  1  0  0  0  0
 53 54  1  0  0  0  0
 54 55  1  0  0  0  0
  2 56  1  0  0  0  0
 56 57  1  0  0  0  0
 56 58  2  0  0  0  0
M  END

HMDB0281148
     RDKit          3D
PS(16:0/TXB2)
134134  0  0  0  0  0  0  0  0999 V2000
   12.7739    0.2980   -2.2383 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6620    1.7561   -2.6271 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4141    2.3385   -1.9918 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4697    2.2331   -0.4911 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1848    2.8485    0.0707 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1759    2.7529    1.5698 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9256    3.3614    2.1098 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6753    2.6783    1.5493 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6588    1.2441    1.8609 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5788    0.3868    1.4015 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1899    0.4891    1.8469 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4569    1.7538    1.6158 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0087    1.6170    2.0816 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2730    0.5619    1.3200 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8154    0.4847    1.8054 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1448   -0.5831    0.9795 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4268   -0.2059   -0.0407 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2235   -1.8659    1.4223 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3264   -2.9538    0.7881 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2215   -3.2547   -0.5528 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7400   -3.5178   -0.4974 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9764   -4.5298    0.4077 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5886   -4.9557    0.5467 P   0  0  0  0  0  5  0  0  0  0  0  0
    4.3149   -4.5608   -0.7307 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3106   -4.1143    1.8189 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7807   -6.6336    0.7009 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5921   -7.2851    0.3253 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6988   -8.7779    0.4460 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7486   -9.2552   -0.4021 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4035   -9.4129    0.0489 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3620   -9.1325    0.6731 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3530  -10.3007   -0.9971 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0302   -2.2319   -1.4787 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6441   -2.5418   -2.7116 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9166   -3.7891   -2.8587 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9514   -1.5623   -3.7463 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8062   -0.4390   -3.3348 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1675   -0.7716   -2.8424 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2833   -1.5740   -1.6312 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8743   -1.1806   -0.5083 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4862    0.1228   -0.3523 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9906    0.0360   -0.0464 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.2593   -0.7181    1.2075 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.1551   -0.7571    2.0656 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4325   -0.2113    2.0032 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5207    1.2915    2.0162 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3853    1.8033    3.3172 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5631    1.9018    1.2429 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5219    1.4257   -0.0522 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.8186    1.5714   -0.7737 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5013    2.6946   -0.5321 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8216    2.9946   -1.1778 C   0  0  1  0  0  0  0  0  0  0  0  0
  -10.4656    1.8284   -1.5721 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6585    3.6854   -0.1208 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0254    4.0560   -0.6323 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9414    4.9993   -1.8172 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2322    6.2804   -1.4544 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9080    7.0426   -0.3498 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8755   -0.2743   -2.5303 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.6572   -0.1676   -2.7383 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9275    0.1721   -1.1484 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5242    1.7880   -3.7268 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.5513    2.3350   -2.3406 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2798    3.3716   -2.3240 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5375    1.7551   -2.4006 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3629    2.8184   -0.1566 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5065    1.2033   -0.1364 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1289    3.9090   -0.2168 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3661    2.2531   -0.4083 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0423    3.3725    1.9256 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3444    1.7119    1.9312 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9273    4.4445    1.8163 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8772    3.2984    3.2139 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6592    2.8836    0.4444 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8309    3.2568    1.9622 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7491    1.1199    2.9895 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6366    0.8156    1.4751 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5978    0.4358    0.2504 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8639   -0.7280    1.5686 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1723    0.2187    2.9672 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5859   -0.3663    1.3720 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4714    2.0906    0.5853 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8903    2.5859    2.2515 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0135    1.3127    3.1529 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4827    2.5985    2.0298 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2697    0.7272    0.2251 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6980   -0.4510    1.5152 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8654    0.1983    2.8707 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3564    1.4635    1.6157 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4299   -2.7067    0.6249 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3689   -3.8663    1.4496 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1767   -4.2442   -0.9129 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1127   -3.7741   -1.5044 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2534   -2.6057   -0.1743 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2904   -4.3197    1.8430 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2883   -7.0023   -0.7010 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8187   -6.9091    1.0490 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8853   -9.0927    1.4859 H   0  0  0  0  0  0  0  0  0  0  0  0
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 58134  1  0
M  END


  Mrv1652309132118082D          

 58 58  0  0  1  0            999 V2000
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   12.0042  -17.8615    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   10.9592  -18.8361    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  2  1  1  6  0  0  0
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 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
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 40 41  1  1  0  0  0
 40 42  1  0  0  0  0
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 43 45  1  0  0  0  0
 45 46  1  0  0  0  0
 39 46  1  0  0  0  0
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 47 48  2  0  0  0  0
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 49 50  1  6  0  0  0
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 51 52  1  0  0  0  0
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 53 54  1  0  0  0  0
 54 55  1  0  0  0  0
  2 56  1  0  0  0  0
 56 57  1  0  0  0  0
 56 58  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0281148

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C42H76NO14P/c1-3-5-7-8-9-10-11-12-13-14-15-16-21-25-39(46)53-30-34(31-54-58(51,52)55-32-36(43)42(49)50)56-40(47)26-22-18-17-20-24-35-37(45)29-41(48)57-38(35)28-27-33(44)23-19-6-4-2/h17,20,27-28,33-38,41,44-45,48H,3-16,18-19,21-26,29-32,43H2,1-2H3,(H,49,50)(H,51,52)/b20-17-,28-27+/t33-,34+,35-,36-,37-,38+,41?/m0/s1

> <INCHI_KEY>
UGAGZYDJACYZFF-VTVZMXBNSA-N

> <FORMULA>
C42H76NO14P

> <MOLECULAR_WEIGHT>
850.037

> <EXACT_MASS>
849.500343129

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
134

> <JCHEM_AVERAGE_POLARIZABILITY>
94.49802405566767

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-amino-3-({[(2R)-2-{[(5Z)-7-[(2R,3S,4S)-4,6-dihydroxy-2-[(1E,3S)-3-hydroxyoct-1-en-1-yl]oxan-3-yl]hept-5-enoyl]oxy}-3-(hexadecanoyloxy)propoxy](hydroxy)phosphoryl}oxy)propanoic acid

> <ALOGPS_LOGP>
2.10

> <JCHEM_LOGP>
6.159908545168475

> <ALOGPS_LOGS>
-6.04

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
2.17839613852167

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.468034507081752

> <JCHEM_PKA_STRONGEST_BASIC>
9.3761651761532

> <JCHEM_POLAR_SURFACE_AREA>
241.59999999999997

> <JCHEM_REFRACTIVITY>
220.93460000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
38

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.84e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-amino-3-{[(2R)-2-{[(5Z)-7-[(2R,3S,4S)-4,6-dihydroxy-2-[(1E,3S)-3-hydroxyoct-1-en-1-yl]oxan-3-yl]hept-5-enoyl]oxy}-3-(hexadecanoyloxy)propoxy(hydroxy)phosphoryl]oxy}propanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0281148
     RDKit          3D
PS(16:0/TXB2)
134134  0  0  0  0  0  0  0  0999 V2000
   12.7739    0.2980   -2.2383 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6620    1.7561   -2.6271 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4141    2.3385   -1.9918 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4697    2.2331   -0.4911 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1848    2.8485    0.0707 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1759    2.7529    1.5698 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9256    3.3614    2.1098 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6753    2.6783    1.5493 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6588    1.2441    1.8609 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5788    0.3868    1.4015 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1899    0.4891    1.8469 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4569    1.7538    1.6158 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0087    1.6170    2.0816 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2730    0.5619    1.3200 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8154    0.4847    1.8054 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

HEADER    PROTEIN                                 13-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   13-SEP-21         0                                  
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HETATM   49  C   UNK     0      25.409 -32.648   0.000  0.00  0.00           C+0
HETATM   50  O   UNK     0      23.908 -32.995   0.000  0.00  0.00           O+0
HETATM   51  C   UNK     0      26.459 -33.775   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      26.009 -35.247   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      27.059 -36.373   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      26.609 -37.846   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      27.660 -38.972   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0      23.458 -34.468   0.000  0.00  0.00           C+0
HETATM   57  O   UNK     0      24.959 -34.121   0.000  0.00  0.00           O+0
HETATM   58  O   UNK     0      23.008 -35.940   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   56                                                  
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   30                                                  
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   29                                                       
CONECT   29   28                                                            
CONECT   30   10   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   46                                                  
CONECT   40   39   41   42                                                  
CONECT   41   40                                                            
CONECT   42   40   43                                                       
CONECT   43   42   44   45                                                  
CONECT   44   43                                                            
CONECT   45   43   46                                                       
CONECT   46   45   39   47                                                  
CONECT   47   46   48                                                       
CONECT   48   47   49                                                       
CONECT   49   48   50   51                                                  
CONECT   50   49                                                            
CONECT   51   49   52                                                       
CONECT   52   51   53                                                       
CONECT   53   52   54                                                       
CONECT   54   53   55                                                       
CONECT   55   54                                                            
CONECT   56    2   57   58                                                  
CONECT   57   56                                                            
CONECT   58   56                                                            
MASTER        0    0    0    0    0    0    0    0   58    0  116    0
END

COMPND    HMDB0281148
HETATM    1  C1  UNL     1      12.774   0.298  -2.238  1.00  0.00           C  
HETATM    2  C2  UNL     1      12.662   1.756  -2.627  1.00  0.00           C  
HETATM    3  C3  UNL     1      11.414   2.339  -1.992  1.00  0.00           C  
HETATM    4  C4  UNL     1      11.470   2.233  -0.491  1.00  0.00           C  
HETATM    5  C5  UNL     1      10.185   2.848   0.071  1.00  0.00           C  
HETATM    6  C6  UNL     1      10.176   2.753   1.570  1.00  0.00           C  
HETATM    7  C7  UNL     1       8.926   3.361   2.110  1.00  0.00           C  
HETATM    8  C8  UNL     1       7.675   2.678   1.549  1.00  0.00           C  
HETATM    9  C9  UNL     1       7.659   1.244   1.861  1.00  0.00           C  
HETATM   10  C10 UNL     1       6.579   0.387   1.401  1.00  0.00           C  
HETATM   11  C11 UNL     1       5.190   0.489   1.847  1.00  0.00           C  
HETATM   12  C12 UNL     1       4.457   1.754   1.616  1.00  0.00           C  
HETATM   13  C13 UNL     1       3.009   1.617   2.082  1.00  0.00           C  
HETATM   14  C14 UNL     1       2.273   0.562   1.320  1.00  0.00           C  
HETATM   15  C15 UNL     1       0.815   0.485   1.805  1.00  0.00           C  
HETATM   16  C16 UNL     1       0.145  -0.583   0.980  1.00  0.00           C  
HETATM   17  O1  UNL     1      -0.427  -0.206  -0.041  1.00  0.00           O  
HETATM   18  O2  UNL     1       0.224  -1.866   1.422  1.00  0.00           O  
HETATM   19  C17 UNL     1      -0.326  -2.954   0.788  1.00  0.00           C  
HETATM   20  C18 UNL     1       0.221  -3.255  -0.553  1.00  0.00           C  
HETATM   21  C19 UNL     1       1.740  -3.518  -0.497  1.00  0.00           C  
HETATM   22  O3  UNL     1       1.976  -4.530   0.408  1.00  0.00           O  
HETATM   23  P1  UNL     1       3.589  -4.956   0.547  1.00  0.00           P  
HETATM   24  O4  UNL     1       4.315  -4.561  -0.731  1.00  0.00           O  
HETATM   25  O5  UNL     1       4.311  -4.114   1.819  1.00  0.00           O  
HETATM   26  O6  UNL     1       3.781  -6.634   0.701  1.00  0.00           O  
HETATM   27  C20 UNL     1       2.592  -7.285   0.325  1.00  0.00           C  
HETATM   28  C21 UNL     1       2.699  -8.778   0.446  1.00  0.00           C  
HETATM   29  N1  UNL     1       3.749  -9.255  -0.402  1.00  0.00           N  
HETATM   30  C22 UNL     1       1.403  -9.413   0.049  1.00  0.00           C  
HETATM   31  O7  UNL     1       0.362  -9.132   0.673  1.00  0.00           O  
HETATM   32  O8  UNL     1       1.353 -10.301  -0.997  1.00  0.00           O  
HETATM   33  O9  UNL     1      -0.030  -2.232  -1.479  1.00  0.00           O  
HETATM   34  C23 UNL     1      -0.644  -2.542  -2.712  1.00  0.00           C  
HETATM   35  O10 UNL     1      -0.917  -3.789  -2.859  1.00  0.00           O  
HETATM   36  C24 UNL     1      -0.951  -1.562  -3.746  1.00  0.00           C  
HETATM   37  C25 UNL     1      -1.806  -0.439  -3.335  1.00  0.00           C  
HETATM   38  C26 UNL     1      -3.167  -0.772  -2.842  1.00  0.00           C  
HETATM   39  C27 UNL     1      -3.283  -1.574  -1.631  1.00  0.00           C  
HETATM   40  C28 UNL     1      -3.874  -1.181  -0.508  1.00  0.00           C  
HETATM   41  C29 UNL     1      -4.486   0.123  -0.352  1.00  0.00           C  
HETATM   42  C30 UNL     1      -5.991   0.036  -0.046  1.00  0.00           C  
HETATM   43  C31 UNL     1      -6.259  -0.718   1.208  1.00  0.00           C  
HETATM   44  O11 UNL     1      -5.155  -0.757   2.066  1.00  0.00           O  
HETATM   45  C32 UNL     1      -7.433  -0.211   2.003  1.00  0.00           C  
HETATM   46  C33 UNL     1      -7.521   1.291   2.016  1.00  0.00           C  
HETATM   47  O12 UNL     1      -7.385   1.803   3.317  1.00  0.00           O  
HETATM   48  O13 UNL     1      -6.563   1.902   1.243  1.00  0.00           O  
HETATM   49  C34 UNL     1      -6.522   1.426  -0.052  1.00  0.00           C  
HETATM   50  C35 UNL     1      -7.819   1.571  -0.774  1.00  0.00           C  
HETATM   51  C36 UNL     1      -8.501   2.695  -0.532  1.00  0.00           C  
HETATM   52  C37 UNL     1      -9.822   2.995  -1.178  1.00  0.00           C  
HETATM   53  O14 UNL     1     -10.466   1.828  -1.572  1.00  0.00           O  
HETATM   54  C38 UNL     1     -10.659   3.685  -0.121  1.00  0.00           C  
HETATM   55  C39 UNL     1     -12.025   4.056  -0.632  1.00  0.00           C  
HETATM   56  C40 UNL     1     -11.941   4.999  -1.817  1.00  0.00           C  
HETATM   57  C41 UNL     1     -11.232   6.280  -1.454  1.00  0.00           C  
HETATM   58  C42 UNL     1     -11.908   7.043  -0.350  1.00  0.00           C  
HETATM   59  H1  UNL     1      11.875  -0.274  -2.530  1.00  0.00           H  
HETATM   60  H2  UNL     1      13.657  -0.168  -2.738  1.00  0.00           H  
HETATM   61  H3  UNL     1      12.928   0.172  -1.148  1.00  0.00           H  
HETATM   62  H4  UNL     1      12.524   1.788  -3.727  1.00  0.00           H  
HETATM   63  H5  UNL     1      13.551   2.335  -2.341  1.00  0.00           H  
HETATM   64  H6  UNL     1      11.280   3.372  -2.324  1.00  0.00           H  
HETATM   65  H7  UNL     1      10.537   1.755  -2.401  1.00  0.00           H  
HETATM   66  H8  UNL     1      12.363   2.818  -0.157  1.00  0.00           H  
HETATM   67  H9  UNL     1      11.507   1.203  -0.136  1.00  0.00           H  
HETATM   68  H10 UNL     1      10.129   3.909  -0.217  1.00  0.00           H  
HETATM   69  H11 UNL     1       9.366   2.253  -0.408  1.00  0.00           H  
HETATM   70  H12 UNL     1      11.042   3.373   1.926  1.00  0.00           H  
HETATM   71  H13 UNL     1      10.344   1.712   1.931  1.00  0.00           H  
HETATM   72  H14 UNL     1       8.927   4.444   1.816  1.00  0.00           H  
HETATM   73  H15 UNL     1       8.877   3.298   3.214  1.00  0.00           H  
HETATM   74  H16 UNL     1       7.659   2.884   0.444  1.00  0.00           H  
HETATM   75  H17 UNL     1       6.831   3.257   1.962  1.00  0.00           H  
HETATM   76  H18 UNL     1       7.749   1.120   2.990  1.00  0.00           H  
HETATM   77  H19 UNL     1       8.637   0.816   1.475  1.00  0.00           H  
HETATM   78  H20 UNL     1       6.598   0.436   0.250  1.00  0.00           H  
HETATM   79  H21 UNL     1       6.864  -0.728   1.569  1.00  0.00           H  
HETATM   80  H22 UNL     1       5.172   0.219   2.967  1.00  0.00           H  
HETATM   81  H23 UNL     1       4.586  -0.366   1.372  1.00  0.00           H  
HETATM   82  H24 UNL     1       4.471   2.091   0.585  1.00  0.00           H  
HETATM   83  H25 UNL     1       4.890   2.586   2.251  1.00  0.00           H  
HETATM   84  H26 UNL     1       3.014   1.313   3.153  1.00  0.00           H  
HETATM   85  H27 UNL     1       2.483   2.599   2.030  1.00  0.00           H  
HETATM   86  H28 UNL     1       2.270   0.727   0.225  1.00  0.00           H  
HETATM   87  H29 UNL     1       2.698  -0.451   1.515  1.00  0.00           H  
HETATM   88  H30 UNL     1       0.865   0.198   2.871  1.00  0.00           H  
HETATM   89  H31 UNL     1       0.356   1.463   1.616  1.00  0.00           H  
HETATM   90  H32 UNL     1      -1.430  -2.707   0.625  1.00  0.00           H  
HETATM   91  H33 UNL     1      -0.369  -3.866   1.450  1.00  0.00           H  
HETATM   92  H34 UNL     1      -0.177  -4.244  -0.913  1.00  0.00           H  
HETATM   93  H35 UNL     1       2.113  -3.774  -1.504  1.00  0.00           H  
HETATM   94  H36 UNL     1       2.253  -2.606  -0.174  1.00  0.00           H  
HETATM   95  H37 UNL     1       5.290  -4.320   1.843  1.00  0.00           H  
HETATM   96  H38 UNL     1       2.288  -7.002  -0.701  1.00  0.00           H  
HETATM   97  H39 UNL     1       1.819  -6.909   1.049  1.00  0.00           H  
HETATM   98  H40 UNL     1       2.885  -9.093   1.486  1.00  0.00           H  
HETATM   99  H41 UNL     1       3.913  -8.620  -1.214  1.00  0.00           H  
HETATM  100  H42 UNL     1       4.621  -9.480   0.111  1.00  0.00           H  
HETATM  101  H43 UNL     1       0.999 -11.235  -0.878  1.00  0.00           H  
HETATM  102  H44 UNL     1      -1.483  -2.105  -4.581  1.00  0.00           H  
HETATM  103  H45 UNL     1       0.009  -1.126  -4.174  1.00  0.00           H  
HETATM  104  H46 UNL     1      -1.332   0.201  -2.524  1.00  0.00           H  
HETATM  105  H47 UNL     1      -1.860   0.278  -4.216  1.00  0.00           H  
HETATM  106  H48 UNL     1      -3.619  -1.442  -3.671  1.00  0.00           H  
HETATM  107  H49 UNL     1      -3.864   0.109  -2.895  1.00  0.00           H  
HETATM  108  H50 UNL     1      -2.855  -2.592  -1.668  1.00  0.00           H  
HETATM  109  H51 UNL     1      -3.885  -1.884   0.311  1.00  0.00           H  
HETATM  110  H52 UNL     1      -4.383   0.845  -1.165  1.00  0.00           H  
HETATM  111  H53 UNL     1      -4.064   0.669   0.553  1.00  0.00           H  
HETATM  112  H54 UNL     1      -6.414  -0.479  -0.960  1.00  0.00           H  
HETATM  113  H55 UNL     1      -6.475  -1.774   0.944  1.00  0.00           H  
HETATM  114  H56 UNL     1      -5.356  -1.226   2.888  1.00  0.00           H  
HETATM  115  H57 UNL     1      -7.311  -0.545   3.054  1.00  0.00           H  
HETATM  116  H58 UNL     1      -8.387  -0.674   1.646  1.00  0.00           H  
HETATM  117  H59 UNL     1      -8.529   1.585   1.663  1.00  0.00           H  
HETATM  118  H60 UNL     1      -7.786   2.724   3.267  1.00  0.00           H  
HETATM  119  H61 UNL     1      -5.807   2.074  -0.626  1.00  0.00           H  
HETATM  120  H62 UNL     1      -8.238   0.869  -1.452  1.00  0.00           H  
HETATM  121  H63 UNL     1      -8.098   3.449   0.170  1.00  0.00           H  
HETATM  122  H64 UNL     1      -9.715   3.626  -2.062  1.00  0.00           H  
HETATM  123  H65 UNL     1     -11.262   1.664  -1.028  1.00  0.00           H  
HETATM  124  H66 UNL     1     -10.180   4.588   0.280  1.00  0.00           H  
HETATM  125  H67 UNL     1     -10.830   2.998   0.747  1.00  0.00           H  
HETATM  126  H68 UNL     1     -12.525   4.632   0.185  1.00  0.00           H  
HETATM  127  H69 UNL     1     -12.638   3.181  -0.843  1.00  0.00           H  
HETATM  128  H70 UNL     1     -12.996   5.270  -2.087  1.00  0.00           H  
HETATM  129  H71 UNL     1     -11.416   4.566  -2.680  1.00  0.00           H  
HETATM  130  H72 UNL     1     -11.238   6.916  -2.359  1.00  0.00           H  
HETATM  131  H73 UNL     1     -10.182   6.098  -1.160  1.00  0.00           H  
HETATM  132  H74 UNL     1     -11.530   8.087  -0.402  1.00  0.00           H  
HETATM  133  H75 UNL     1     -13.005   7.083  -0.458  1.00  0.00           H  
HETATM  134  H76 UNL     1     -11.612   6.617   0.653  1.00  0.00           H  
CONECT    1    2   59   60   61
CONECT    2    3   62   63
CONECT    3    4   64   65
CONECT    4    5   66   67
CONECT    5    6   68   69
CONECT    6    7   70   71
CONECT    7    8   72   73
CONECT    8    9   74   75
CONECT    9   10   76   77
CONECT   10   11   78   79
CONECT   11   12   80   81
CONECT   12   13   82   83
CONECT   13   14   84   85
CONECT   14   15   86   87
CONECT   15   16   88   89
CONECT   16   17   17   18
CONECT   18   19
CONECT   19   20   90   91
CONECT   20   21   33   92
CONECT   21   22   93   94
CONECT   22   23
CONECT   23   24   24   25   26
CONECT   25   95
CONECT   26   27
CONECT   27   28   96   97
CONECT   28   29   30   98
CONECT   29   99  100
CONECT   30   31   31   32
CONECT   32  101
CONECT   33   34
CONECT   34   35   35   36
CONECT   36   37  102  103
CONECT   37   38  104  105
CONECT   38   39  106  107
CONECT   39   40   40  108
CONECT   40   41  109
CONECT   41   42  110  111
CONECT   42   43   49  112
CONECT   43   44   45  113
CONECT   44  114
CONECT   45   46  115  116
CONECT   46   47   48  117
CONECT   47  118
CONECT   48   49
CONECT   49   50  119
CONECT   50   51   51  120
CONECT   51   52  121
CONECT   52   53   54  122
CONECT   53  123
CONECT   54   55  124  125
CONECT   55   56  126  127
CONECT   56   57  128  129
CONECT   57   58  130  131
CONECT   58  132  133  134
END

HMDB0281148
     RDKit          3D
PS(16:0/TXB2)
134134  0  0  0  0  0  0  0  0999 V2000
   12.7739    0.2980   -2.2383 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6620    1.7561   -2.6271 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4141    2.3385   -1.9918 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4697    2.2331   -0.4911 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1848    2.8485    0.0707 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1759    2.7529    1.5698 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9256    3.3614    2.1098 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6753    2.6783    1.5493 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6588    1.2441    1.8609 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5788    0.3868    1.4015 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1899    0.4891    1.8469 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4569    1.7538    1.6158 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0087    1.6170    2.0816 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2730    0.5619    1.3200 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8154    0.4847    1.8054 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1448   -0.5831    0.9795 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4268   -0.2059   -0.0407 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2235   -1.8659    1.4223 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3264   -2.9538    0.7881 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2215   -3.2547   -0.5528 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7400   -3.5178   -0.4974 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9764   -4.5298    0.4077 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5886   -4.9557    0.5467 P   0  0  0  0  0  5  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-{[(5Z)-7-[(2R,3S,4S)-4,6-dihydroxy-2-[(1E,3S)-3-hydroxyoct-1-en-1-yl]oxan-3-yl]hept-5-enoyl]oxy}-3-(hexadecanoyloxy)propoxy](hydroxy)phosphoryl}oxy)propanoate	Generator

Chemical Formula

C₄₂H₇₆NO₁₄P

Average Molecular Weight

850.037

Monoisotopic Molecular Weight

849.500343129

IUPAC Name

(2S)-2-amino-3-({[(2R)-2-{[(5Z)-7-[(2R,3S,4S)-4,6-dihydroxy-2-[(1E,3S)-3-hydroxyoct-1-en-1-yl]oxan-3-yl]hept-5-enoyl]oxy}-3-(hexadecanoyloxy)propoxy](hydroxy)phosphoryl}oxy)propanoic acid

Traditional Name

(2S)-2-amino-3-{[(2R)-2-{[(5Z)-7-[(2R,3S,4S)-4,6-dihydroxy-2-[(1E,3S)-3-hydroxyoct-1-en-1-yl]oxan-3-yl]hept-5-enoyl]oxy}-3-(hexadecanoyloxy)propoxy(hydroxy)phosphoryl]oxy}propanoic acid

CAS Registry Number

Not Available

SMILES

CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(O)(=O)OC[C@H](N)C(O)=O)OC(=O)CCC\C=C/C[C@H]1[C@@H](O)CC(O)O[C@@H]1\C=C\[C@@H](O)CCCCC

InChI Identifier

InChI=1S/C42H76NO14P/c1-3-5-7-8-9-10-11-12-13-14-15-16-21-25-39(46)53-30-34(31-54-58(51,52)55-32-36(43)42(49)50)56-40(47)26-22-18-17-20-24-35-37(45)29-41(48)57-38(35)28-27-33(44)23-19-6-4-2/h17,20,27-28,33-38,41,44-45,48H,3-16,18-19,21-26,29-32,43H2,1-2H3,(H,49,50)(H,51,52)/b20-17-,28-27+/t33-,34+,35-,36-,37-,38+,41?/m0/s1

InChI Key

UGAGZYDJACYZFF-VTVZMXBNSA-N

Chemical Taxonomy

Classification

Not classified

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Organelle

endoplasmic reticulum (HMDB: HMDB0281148)

golgi apparatus membrane (HMDB: HMDB0281148)
cell membrane (HMDB: HMDB0281148)

Cell

All cells and tissues (HMDB: HMDB0281148)

Process

Naturally occurring process

Biological process

Biochemical pathway

Metabolic pathway

phosphatidylserine biosynthesis (HMDB: HMDB0281148)

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	2.1	ALOGPS
logP	6.16	ChemAxon
logS	-6	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	241.6 Å²	ChemAxon
Rotatable Bond Count	38	ChemAxon
Refractivity	220.93 m³·mol⁻¹	ChemAxon
Polarizability	94.5 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]+	293.447	32859911
AllCCS	[M+H-H2O]+	293.665	32859911
AllCCS	[M+Na]+	293.131	32859911
AllCCS	[M+NH4]+	293.207	32859911
AllCCS	[M-H]-	291.532	32859911
AllCCS	[M+Na-2H]-	297.439	32859911
AllCCS	[M+HCOO]-	303.954	32859911
DeepCCS	[M+H]+	269.918	30932474
DeepCCS	[M-H]-	268.265	30932474
DeepCCS	[M-2H]-	302.299	30932474
DeepCCS	[M+Na]+	276.075	30932474

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
PS(16:0/TXB2)	CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(O)(=O)OC[C@H](N)C(O)=O)OC(=O)CCC\C=C/C[C@H]1[C@@H](O)CC(O)O[C@@H]1\C=C\[C@@H](O)CCCCC	5602.5	Standard polar	33892256
PS(16:0/TXB2)	CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(O)(=O)OC[C@H](N)C(O)=O)OC(=O)CCC\C=C/C[C@H]1[C@@H](O)CC(O)O[C@@H]1\C=C\[C@@H](O)CCCCC	5158.9	Standard non polar	33892256
PS(16:0/TXB2)	CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(O)(=O)OC[C@H](N)C(O)=O)OC(=O)CCC\C=C/C[C@H]1[C@@H](O)CC(O)O[C@@H]1\C=C\[C@@H](O)CCCCC	6088.9	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(16:0/TXB2) 10V, Positive-QTOF	splash10-0udi-0000001090-0a570ceb697ffd6d48fe	2021-09-28	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - PS(16:0/TXB2) 20V, Positive-QTOF	splash10-0i00-0001319150-24619151fff54652ba04	2021-09-28	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - PS(16:0/TXB2) 40V, Positive-QTOF	splash10-02t9-0001319110-2bdeae0a104b61d172d0	2021-09-28	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - PS(16:0/TXB2) 10V, Positive-QTOF	splash10-00dr-0000001690-c84399c70bae08456476	2021-09-28	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - PS(16:0/TXB2) 20V, Positive-QTOF	splash10-00di-0000000290-e6befb5334bda870abdf	2021-09-28	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - PS(16:0/TXB2) 40V, Positive-QTOF	splash10-0a4i-0090003310-3b56260b6c11d58281c5	2021-09-28	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - PS(16:0/TXB2) 10V, Negative-QTOF	splash10-0002-0000000090-6e1c864eca3093485bbd	2021-09-28	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - PS(16:0/TXB2) 20V, Negative-QTOF	splash10-0002-0000000190-f7223b9177fbc8392fed	2021-09-28	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - PS(16:0/TXB2) 40V, Negative-QTOF	splash10-0bt9-0149150640-ebf06eaa2a0506605c85	2021-09-28	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - PS(16:0/TXB2) 10V, Positive-QTOF	splash10-066r-0000009990-070ee514c339627dff79	2021-09-28	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - PS(16:0/TXB2) 20V, Positive-QTOF	splash10-066u-0900009990-cff5682e04678e05400b	2021-09-28	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - PS(16:0/TXB2) 40V, Positive-QTOF	splash10-066u-0900009990-cff5682e04678e05400b	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(16:0/TXB2) (HMDB0281148)

MOL for HMDB0281148 (PS(16:0/TXB2))

3D MOL for HMDB0281148 (PS(16:0/TXB2))

3D SDF for HMDB0281148 (PS(16:0/TXB2))

3D-SDF for HMDB0281148 (PS(16:0/TXB2))

PDB for HMDB0281148 (PS(16:0/TXB2))

3D PDB for HMDB0281148 (PS(16:0/TXB2))

SMILES for HMDB0281148 (PS(16:0/TXB2))

INCHI for HMDB0281148 (PS(16:0/TXB2))

Structure for HMDB0281148 (PS(16:0/TXB2))

3D Structure for HMDB0281148 (PS(16:0/TXB2))

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

MS/MS Spectra