Jump To Section:

Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References XML

Record Information

Version

5.0

Status

Predicted

Creation Date

2021-09-13 17:33:32 UTC

Update Date

2022-11-30 20:03:19 UTC

HMDB ID

HMDB0281773

Secondary Accession Numbers

None

Metabolite Identification

Common Name

PS(TXB2/18:3(6Z,9Z,12Z))

Description

PS(TXB2/18:3(6Z,9Z,12Z)) 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(TXB2/18:3(6Z,9Z,12Z)), in particular, consists of one chain of one Thromboxane B2 at the C-1 position and one chain of 6Z,9Z,12Z-octadecatrienoyl 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


  Mrv1652309132119332D          

 60 60  0  0  1  0            999 V2000
    1.6917   -0.4041    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5018   -0.2482    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0419   -0.8719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7719   -1.6514    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9618   -1.8073    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    1.1516   -1.9632    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8058   -0.9972    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1177   -2.6175    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8972   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0531   -3.6976    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4295   -4.2377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6499   -3.9677    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0263   -4.5078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1822   -5.3179    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2467   -4.2377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0908   -3.4276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5586   -2.0774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2210   -1.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8446   -2.3474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6242   -2.0774    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2478   -2.6175    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0919   -3.4276    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0274   -2.3474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1833   -1.5373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9628   -1.2672    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5596   -0.9972    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7801   -1.2672    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1565   -0.7271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3124    0.0830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6887    0.6231    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0908    0.3530    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8446    1.4332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6242    1.7033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7801    2.5134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5596    2.7834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7156    3.5936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8327   -3.9677    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4563   -3.4276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3004   -2.6175    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2359   -3.6976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8595   -3.1575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6391   -3.4276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2627   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0423   -3.1575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6659   -2.6175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5100   -1.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7304   -1.5373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5745   -0.7271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1982   -0.1871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9777   -0.4571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6014    0.0830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4455    0.8931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0691    1.4332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9132    2.2433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5368    2.7834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3809    3.5936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7719    0.5313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5820    0.6872    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2318    1.1550    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  2  0  0  0  0
 19 20  1  0  0  0  0
 21 20  1  1  0  0  0
 21 22  1  0  0  0  0
 22 23  1  1  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 21 28  1  0  0  0  0
 28 29  1  6  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  6  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  1  0  0  0  0
 10 38  1  6  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
 39 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  2  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  2  0  0  0  0
 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
 51 52  2  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
 55 56  1  0  0  0  0
 56 57  1  0  0  0  0
  2 58  1  0  0  0  0
 58 59  1  0  0  0  0
 58 60  2  0  0  0  0
M  END

HMDB0281773
     RDKit          3D
PS(TXB2/18:3(6Z,9Z,12Z))
134134  0  0  0  0  0  0  0  0999 V2000
   12.2594    6.9988   -0.3892 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9371    5.8591   -1.1187 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9103    4.8852   -1.6411 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0443    4.2776   -0.6003 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8929    3.4939    0.4235 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6489    2.4489   -0.2177 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6635    1.1735   -0.0693 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8662    0.3711    0.8559 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9728    1.0179    1.8017 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6695    0.8619    1.7557 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9682    0.0344    0.7622 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2480   -1.0213    1.5239 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9651   -1.2073    1.5101 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0248   -0.3960    0.7332 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2527   -1.2342   -0.2778 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4677   -2.3236    0.4192 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4523   -1.8230    1.3893 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4543   -0.9921    0.6433 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6747    0.2103    0.3585 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2536   -1.5197    0.2400 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2191   -0.8819   -0.4633 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0517   -0.7138    0.2726 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7352   -1.7798    0.7551 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4465   -2.7551    0.1738 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5975   -2.7670   -1.0695 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0962   -3.8763    0.9275 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0697   -3.7565    2.3771 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8087   -2.7042    3.1157 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2541   -2.7998    2.9698 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1092   -1.8962    2.6367 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8972   -0.5237    2.3142 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3947    0.0525    1.0396 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.7968   -0.5490   -0.1755 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.4276   -0.4847   -0.1921 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3044   -1.9233   -0.4644 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8430   -1.8742   -0.3874 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3101   -2.4291   -1.5730 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2353   -0.5209   -0.3190 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9138   -0.0393    0.9385 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.5500    1.3242    1.0909 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7661    1.5539    0.6534 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5072    2.8333    0.7364 C   0  0  1  0  0  0  0  0  0  0  0  0
   -9.8475    3.7687    1.5291 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6296    3.3781   -0.6739 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3826    4.6858   -0.7162 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.7931    4.5352   -0.1861 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.4879    5.8775   -0.2574 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.7163    6.8552    0.5871 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1807   -1.4426   -1.8375 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0949   -2.8091   -1.9027 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0470   -3.4033   -3.4687 P   0  0  0  0  0  5  0  0  0  0  0  0
   -1.3127   -3.2071   -4.1021 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2052   -2.7065   -4.4793 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3484   -5.0789   -3.3959 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0927   -5.3511   -2.2433 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3534   -6.8357   -2.1869 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1306   -7.6009   -2.1383 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2211   -7.1513   -0.9984 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8817   -7.9838   -0.1229 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4373   -6.4888   -0.8804 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8296    7.9527   -0.4652 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1406    6.7326    0.6649 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2499    7.1537   -0.8706 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.4707    6.2947   -2.0115 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7263    5.3796   -0.5207 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2299    5.4861   -2.3139 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4057    4.1144   -2.2917 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5007    5.0532   -0.0592 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2939    3.6189   -1.0831 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6463    4.2841    0.7638 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2924    3.3050    1.2970 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3734    2.8313   -1.0093 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3789    0.5546   -0.7280 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6147   -0.3015    1.4500 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3576   -0.4306    0.2450 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4133    1.6341    2.6455 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0556    1.3902    2.5161 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5599   -0.4422   -0.0063 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2767    0.7387    0.2294 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9127   -1.6675    2.1296 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6018   -2.0489    2.1452 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3941    0.5143    0.2710 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2496   -0.0323    1.4868 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5766   -0.5866   -0.8395 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9376   -1.7370   -0.9784 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8956   -2.8440   -0.4059 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1447   -3.0961    0.8298 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8588   -1.3060    2.2619 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8973   -2.7158    1.7633 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5831    0.2266   -0.6507 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8958   -0.0031    1.1628 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7150   -0.0348   -0.3848 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4734   -4.7807    0.6239 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0924   -4.1121    0.5054 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3290   -4.7916    2.8093 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9484   -3.7232    2.6671 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4037   -1.6809    2.9548 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5696   -2.8811    4.2145 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6688   -3.8445    3.1911 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1771   -2.2412    2.5989 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3849    0.0948    3.1507 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8269   -0.1829    2.3895 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1651    1.1574    1.0640 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1335    0.0981   -1.0591 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0445   -0.1692   -1.0344 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9482   -2.7024    0.2129 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9675   -2.1885   -1.4872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2068   -2.4635    0.4595 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7114   -1.7203   -2.1590 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3324   -0.7609    1.6775 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0207    2.1381    1.5619 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2975    0.7212    0.1770 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4971    2.6248    1.1920 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2091    3.7234    2.4632 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0810    2.6204   -1.3243 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6040    3.5673   -1.0265 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4644    4.9764   -1.7810 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8206    5.4461   -0.1768 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.3810    3.8171   -0.7813 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.8322    4.1872    0.8588 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.5200    5.8116    0.1718 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.5972    6.2289   -1.3067 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9453    7.3791   -0.0181 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1730    6.3155    1.3912 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.3967    7.6329    0.9877 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6615   -0.9397   -2.3947 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0952   -1.0750   -2.3887 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0630   -3.1935   -4.5013 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0165   -4.7568   -2.2013 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5107   -5.0854   -1.3280 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9325   -7.1861   -3.0800 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2886   -7.6586   -1.1827 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2585   -8.5788   -2.4762 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4865   -5.4876   -0.9856 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 24 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 33 35  1  0
 35 36  1  0
 36 37  1  0
 36 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  1  0
 42 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 21 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  2  0
 51 53  1  0
 51 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 56 58  1  0
 58 59  2  0
 58 60  1  0
 39 32  1  0
  1 61  1  0
  1 62  1  0
  1 63  1  0
  2 64  1  0
  2 65  1  0
  3 66  1  0
  3 67  1  0
  4 68  1  0
  4 69  1  0
  5 70  1  0
  5 71  1  0
  6 72  1  0
  7 73  1  0
  8 74  1  0
  8 75  1  0
  9 76  1  0
 10 77  1  0
 11 78  1  0
 11 79  1  0
 12 80  1  0
 13 81  1  0
 14 82  1  0
 14 83  1  0
 15 84  1  0
 15 85  1  0
 16 86  1  0
 16 87  1  0
 17 88  1  0
 17 89  1  0
 21 90  1  6
 22 91  1  0
 22 92  1  0
 26 93  1  0
 26 94  1  0
 27 95  1  0
 27 96  1  0
 28 97  1  0
 28 98  1  0
 29 99  1  0
 30100  1  0
 31101  1  0
 31102  1  0
 32103  1  1
 33104  1  6
 34105  1  0
 35106  1  0
 35107  1  0
 36108  1  0
 37109  1  0
 39110  1  1
 40111  1  0
 41112  1  0
 42113  1  1
 43114  1  0
 44115  1  0
 44116  1  0
 45117  1  0
 45118  1  0
 46119  1  0
 46120  1  0
 47121  1  0
 47122  1  0
 48123  1  0
 48124  1  0
 48125  1  0
 49126  1  0
 49127  1  0
 53128  1  0
 55129  1  0
 55130  1  0
 56131  1  6
 57132  1  0
 57133  1  0
 60134  1  0
M  END


  Mrv1652309132119332D          

 60 60  0  0  1  0            999 V2000
    1.6917   -0.4041    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5018   -0.2482    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0419   -0.8719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7719   -1.6514    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9618   -1.8073    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    1.1516   -1.9632    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8058   -0.9972    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1177   -2.6175    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8972   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0531   -3.6976    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4295   -4.2377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6499   -3.9677    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0263   -4.5078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1822   -5.3179    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2467   -4.2377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0908   -3.4276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5586   -2.0774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2210   -1.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8446   -2.3474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6242   -2.0774    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2478   -2.6175    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0919   -3.4276    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0274   -2.3474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1833   -1.5373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9628   -1.2672    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5596   -0.9972    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7801   -1.2672    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1565   -0.7271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3124    0.0830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6887    0.6231    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0908    0.3530    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8446    1.4332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6242    1.7033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7801    2.5134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5596    2.7834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7156    3.5936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8327   -3.9677    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4563   -3.4276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3004   -2.6175    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2359   -3.6976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8595   -3.1575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6391   -3.4276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2627   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0423   -3.1575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6659   -2.6175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5100   -1.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7304   -1.5373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5745   -0.7271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1982   -0.1871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9777   -0.4571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6014    0.0830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4455    0.8931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0691    1.4332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9132    2.2433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5368    2.7834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3809    3.5936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7719    0.5313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5820    0.6872    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2318    1.1550    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  2  0  0  0  0
 19 20  1  0  0  0  0
 21 20  1  1  0  0  0
 21 22  1  0  0  0  0
 22 23  1  1  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 21 28  1  0  0  0  0
 28 29  1  6  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  6  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  1  0  0  0  0
 10 38  1  6  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
 39 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  2  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  2  0  0  0  0
 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
 51 52  2  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
 55 56  1  0  0  0  0
 56 57  1  0  0  0  0
  2 58  1  0  0  0  0
 58 59  1  0  0  0  0
 58 60  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0281773

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C44H74NO14P/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-24-28-42(49)58-36(33-56-60(53,54)57-34-38(45)44(51)52)32-55-41(48)27-23-20-19-22-26-37-39(47)31-43(50)59-40(37)30-29-35(46)25-21-6-4-2/h9-10,12-13,15-16,19,22,29-30,35-40,43,46-47,50H,3-8,11,14,17-18,20-21,23-28,31-34,45H2,1-2H3,(H,51,52)(H,53,54)/b10-9-,13-12-,16-15-,22-19-,30-29+/t35-,36+,37-,38-,39-,40+,43?/m0/s1

> <INCHI_KEY>
RXYPFFYTMTVGDH-QCDNZJKRSA-N

> <FORMULA>
C44H74NO14P

> <MOLECULAR_WEIGHT>
872.043

> <EXACT_MASS>
871.484693065

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
134

> <JCHEM_AVERAGE_POLARIZABILITY>
96.12563847729191

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-amino-3-({[(2R)-3-{[(5Z)-7-[(2R,3S,4S)-4,6-dihydroxy-2-[(1E,3S)-3-hydroxyoct-1-en-1-yl]oxan-3-yl]hept-5-enoyl]oxy}-2-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyloxy]propoxy](hydroxy)phosphoryl}oxy)propanoic acid

> <ALOGPS_LOGP>
2.26

> <JCHEM_LOGP>
5.963280905747173

> <ALOGPS_LOGS>
-6.01

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
2.178396138521709

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.4680345070817786

> <JCHEM_PKA_STRONGEST_BASIC>
9.376165176153199

> <JCHEM_POLAR_SURFACE_AREA>
241.59999999999994

> <JCHEM_REFRACTIVITY>
233.4864000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
37

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.52e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-amino-3-{[(2R)-3-{[(5Z)-7-[(2R,3S,4S)-4,6-dihydroxy-2-[(1E,3S)-3-hydroxyoct-1-en-1-yl]oxan-3-yl]hept-5-enoyl]oxy}-2-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyloxy]propoxy(hydroxy)phosphoryl]oxy}propanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0281773
     RDKit          3D
PS(TXB2/18:3(6Z,9Z,12Z))
134134  0  0  0  0  0  0  0  0999 V2000
   12.2594    6.9988   -0.3892 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9371    5.8591   -1.1187 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9103    4.8852   -1.6411 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0443    4.2776   -0.6003 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8929    3.4939    0.4235 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6489    2.4489   -0.2177 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6635    1.1735   -0.0693 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8662    0.3711    0.8559 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9728    1.0179    1.8017 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6695    0.8619    1.7557 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9682    0.0344    0.7622 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2480   -1.0213    1.5239 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9651   -1.2073    1.5101 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0248   -0.3960    0.7332 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2527   -1.2342   -0.2778 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4677   -2.3236    0.4192 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4523   -1.8230    1.3893 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4543   -0.9921    0.6433 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6747    0.2103    0.3585 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2536   -1.5197    0.2400 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2191   -0.8819   -0.4633 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0517   -0.7138    0.2726 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7352   -1.7798    0.7551 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4465   -2.7551    0.1738 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5975   -2.7670   -1.0695 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0962   -3.8763    0.9275 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0697   -3.7565    2.3771 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8087   -2.7042    3.1157 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2541   -2.7998    2.9698 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1092   -1.8962    2.6367 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8972   -0.5237    2.3142 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3947    0.0525    1.0396 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.7968   -0.5490   -0.1755 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.4276   -0.4847   -0.1921 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3044   -1.9233   -0.4644 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8430   -1.8742   -0.3874 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3101   -2.4291   -1.5730 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2353   -0.5209   -0.3190 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9138   -0.0393    0.9385 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.5500    1.3242    1.0909 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7661    1.5539    0.6534 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5072    2.8333    0.7364 C   0  0  1  0  0  0  0  0  0  0  0  0
   -9.8475    3.7687    1.5291 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6296    3.3781   -0.6739 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3826    4.6858   -0.7162 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.7931    4.5352   -0.1861 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.4879    5.8775   -0.2574 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.7163    6.8552    0.5871 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1807   -1.4426   -1.8375 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0949   -2.8091   -1.9027 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0470   -3.4033   -3.4687 P   0  0  0  0  0  5  0  0  0  0  0  0
   -1.3127   -3.2071   -4.1021 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2052   -2.7065   -4.4793 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3484   -5.0789   -3.3959 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0927   -5.3511   -2.2433 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3534   -6.8357   -2.1869 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1306   -7.6009   -2.1383 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2211   -7.1513   -0.9984 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8817   -7.9838   -0.1229 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4373   -6.4888   -0.8804 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8296    7.9527   -0.4652 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1406    6.7326    0.6649 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2499    7.1537   -0.8706 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.4707    6.2947   -2.0115 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7263    5.3796   -0.5207 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2299    5.4861   -2.3139 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4057    4.1144   -2.2917 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5007    5.0532   -0.0592 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2939    3.6189   -1.0831 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6463    4.2841    0.7638 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2924    3.3050    1.2970 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3734    2.8313   -1.0093 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3789    0.5546   -0.7280 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6147   -0.3015    1.4500 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3576   -0.4306    0.2450 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4133    1.6341    2.6455 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0556    1.3902    2.5161 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5599   -0.4422   -0.0063 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2767    0.7387    0.2294 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9127   -1.6675    2.1296 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6018   -2.0489    2.1452 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3941    0.5143    0.2710 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2496   -0.0323    1.4868 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5766   -0.5866   -0.8395 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9376   -1.7370   -0.9784 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8956   -2.8440   -0.4059 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1447   -3.0961    0.8298 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8588   -1.3060    2.2619 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8973   -2.7158    1.7633 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5831    0.2266   -0.6507 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8958   -0.0031    1.1628 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7150   -0.0348   -0.3848 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4734   -4.7807    0.6239 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0924   -4.1121    0.5054 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3290   -4.7916    2.8093 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9484   -3.7232    2.6671 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4037   -1.6809    2.9548 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5696   -2.8811    4.2145 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6688   -3.8445    3.1911 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1771   -2.2412    2.5989 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3849    0.0948    3.1507 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8269   -0.1829    2.3895 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1651    1.1574    1.0640 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1335    0.0981   -1.0591 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0445   -0.1692   -1.0344 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9482   -2.7024    0.2129 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9675   -2.1885   -1.4872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2068   -2.4635    0.4595 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7114   -1.7203   -2.1590 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3324   -0.7609    1.6775 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0207    2.1381    1.5619 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2975    0.7212    0.1770 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4971    2.6248    1.1920 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2091    3.7234    2.4632 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0810    2.6204   -1.3243 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6040    3.5673   -1.0265 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4644    4.9764   -1.7810 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8206    5.4461   -0.1768 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.3810    3.8171   -0.7813 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.8322    4.1872    0.8588 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.5200    5.8116    0.1718 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.5972    6.2289   -1.3067 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9453    7.3791   -0.0181 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1730    6.3155    1.3912 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.3967    7.6329    0.9877 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6615   -0.9397   -2.3947 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0952   -1.0750   -2.3887 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0630   -3.1935   -4.5013 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0165   -4.7568   -2.2013 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5107   -5.0854   -1.3280 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9325   -7.1861   -3.0800 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2886   -7.6586   -1.1827 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2585   -8.5788   -2.4762 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4865   -5.4876   -0.9856 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 24 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 33 35  1  0
 35 36  1  0
 36 37  1  0
 36 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  1  0
 42 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 21 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  2  0
 51 53  1  0
 51 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 56 58  1  0
 58 59  2  0
 58 60  1  0
 39 32  1  0
  1 61  1  0
  1 62  1  0
  1 63  1  0
  2 64  1  0
  2 65  1  0
  3 66  1  0
  3 67  1  0
  4 68  1  0
  4 69  1  0
  5 70  1  0
  5 71  1  0
  6 72  1  0
  7 73  1  0
  8 74  1  0
  8 75  1  0
  9 76  1  0
 10 77  1  0
 11 78  1  0
 11 79  1  0
 12 80  1  0
 13 81  1  0
 14 82  1  0
 14 83  1  0
 15 84  1  0
 15 85  1  0
 16 86  1  0
 16 87  1  0
 17 88  1  0
 17 89  1  0
 21 90  1  6
 22 91  1  0
 22 92  1  0
 26 93  1  0
 26 94  1  0
 27 95  1  0
 27 96  1  0
 28 97  1  0
 28 98  1  0
 29 99  1  0
 30100  1  0
 31101  1  0
 31102  1  0
 32103  1  1
 33104  1  6
 34105  1  0
 35106  1  0
 35107  1  0
 36108  1  0
 37109  1  0
 39110  1  1
 40111  1  0
 41112  1  0
 42113  1  1
 43114  1  0
 44115  1  0
 44116  1  0
 45117  1  0
 45118  1  0
 46119  1  0
 46120  1  0
 47121  1  0
 47122  1  0
 48123  1  0
 48124  1  0
 48125  1  0
 49126  1  0
 49127  1  0
 53128  1  0
 55129  1  0
 55130  1  0
 56131  1  6
 57132  1  0
 57133  1  0
 60134  1  0
M  END

HEADER    PROTEIN                                 13-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   13-SEP-21         0                                  
HETATM    1  N   UNK     0       3.158  -0.754   0.000  0.00  0.00           N+0
HETATM    2  C   UNK     0       4.670  -0.463   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       5.678  -1.627   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0       5.174  -3.083   0.000  0.00  0.00           O+0
HETATM    5  P   UNK     0       3.662  -3.374   0.000  0.00  0.00           P+0
HETATM    6  O   UNK     0       2.150  -3.665   0.000  0.00  0.00           O+0
HETATM    7  O   UNK     0       3.371  -1.861   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0       3.953  -4.886   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       5.408  -5.390   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       5.699  -6.902   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       4.535  -7.910   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       3.080  -7.406   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0       1.916  -8.414   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       2.207  -9.927   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0       0.461  -7.910   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.170  -6.398   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       1.334  -5.390   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       1.043  -3.878   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -0.413  -3.374   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -1.577  -4.382   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -3.032  -3.878   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -4.196  -4.886   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      -3.905  -6.398   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0      -5.651  -4.382   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -5.942  -2.870   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      -7.397  -2.366   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0      -4.778  -1.861   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0      -3.323  -2.366   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -2.159  -1.357   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -2.450   0.155   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -1.286   1.163   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0       0.170   0.659   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0      -1.577   2.675   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -3.032   3.179   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -3.323   4.692   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -4.778   5.196   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      -5.069   6.708   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0       7.154  -7.406   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0       8.318  -6.398   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0       8.027  -4.886   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0       9.774  -6.902   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      10.938  -5.894   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      12.393  -6.398   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      13.557  -5.390   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      15.012  -5.894   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      16.176  -4.886   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      15.885  -3.374   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      14.430  -2.870   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      14.139  -1.357   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      15.303  -0.349   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      16.758  -0.853   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      17.923   0.155   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      17.632   1.667   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      18.796   2.675   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      18.505   4.188   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0      19.669   5.196   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0      19.378   6.708   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0       5.174   0.992   0.000  0.00  0.00           C+0
HETATM   59  O   UNK     0       6.686   1.283   0.000  0.00  0.00           O+0
HETATM   60  O   UNK     0       4.166   2.156   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   58                                                  
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   38                                                  
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   28                                                  
CONECT   22   21   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   25                                                       
CONECT   25   24   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25   28                                                       
CONECT   28   27   21   29                                                  
CONECT   29   28   30                                                       
CONECT   30   29   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                                                            
CONECT   38   10   39                                                       
CONECT   39   38   40   41                                                  
CONECT   40   39                                                            
CONECT   41   39   42                                                       
CONECT   42   41   43                                                       
CONECT   43   42   44                                                       
CONECT   44   43   45                                                       
CONECT   45   44   46                                                       
CONECT   46   45   47                                                       
CONECT   47   46   48                                                       
CONECT   48   47   49                                                       
CONECT   49   48   50                                                       
CONECT   50   49   51                                                       
CONECT   51   50   52                                                       
CONECT   52   51   53                                                       
CONECT   53   52   54                                                       
CONECT   54   53   55                                                       
CONECT   55   54   56                                                       
CONECT   56   55   57                                                       
CONECT   57   56                                                            
CONECT   58    2   59   60                                                  
CONECT   59   58                                                            
CONECT   60   58                                                            
MASTER        0    0    0    0    0    0    0    0   60    0  120    0
END

COMPND    HMDB0281773
HETATM    1  C1  UNL     1      12.259   6.999  -0.389  1.00  0.00           C  
HETATM    2  C2  UNL     1      12.937   5.859  -1.119  1.00  0.00           C  
HETATM    3  C3  UNL     1      11.910   4.885  -1.641  1.00  0.00           C  
HETATM    4  C4  UNL     1      11.044   4.278  -0.600  1.00  0.00           C  
HETATM    5  C5  UNL     1      11.893   3.494   0.423  1.00  0.00           C  
HETATM    6  C6  UNL     1      12.649   2.449  -0.218  1.00  0.00           C  
HETATM    7  C7  UNL     1      12.663   1.174  -0.069  1.00  0.00           C  
HETATM    8  C8  UNL     1      11.866   0.371   0.856  1.00  0.00           C  
HETATM    9  C9  UNL     1      10.973   1.018   1.802  1.00  0.00           C  
HETATM   10  C10 UNL     1       9.669   0.862   1.756  1.00  0.00           C  
HETATM   11  C11 UNL     1       8.968   0.034   0.762  1.00  0.00           C  
HETATM   12  C12 UNL     1       8.248  -1.021   1.524  1.00  0.00           C  
HETATM   13  C13 UNL     1       6.965  -1.207   1.510  1.00  0.00           C  
HETATM   14  C14 UNL     1       6.025  -0.396   0.733  1.00  0.00           C  
HETATM   15  C15 UNL     1       5.253  -1.234  -0.278  1.00  0.00           C  
HETATM   16  C16 UNL     1       4.468  -2.324   0.419  1.00  0.00           C  
HETATM   17  C17 UNL     1       3.452  -1.823   1.389  1.00  0.00           C  
HETATM   18  C18 UNL     1       2.454  -0.992   0.643  1.00  0.00           C  
HETATM   19  O1  UNL     1       2.675   0.210   0.358  1.00  0.00           O  
HETATM   20  O2  UNL     1       1.254  -1.520   0.240  1.00  0.00           O  
HETATM   21  C19 UNL     1       0.219  -0.882  -0.463  1.00  0.00           C  
HETATM   22  C20 UNL     1      -1.052  -0.714   0.273  1.00  0.00           C  
HETATM   23  O3  UNL     1      -1.735  -1.780   0.755  1.00  0.00           O  
HETATM   24  C21 UNL     1      -2.447  -2.755   0.174  1.00  0.00           C  
HETATM   25  O4  UNL     1      -2.597  -2.767  -1.070  1.00  0.00           O  
HETATM   26  C22 UNL     1      -3.096  -3.876   0.927  1.00  0.00           C  
HETATM   27  C23 UNL     1      -3.070  -3.756   2.377  1.00  0.00           C  
HETATM   28  C24 UNL     1      -3.809  -2.704   3.116  1.00  0.00           C  
HETATM   29  C25 UNL     1      -5.254  -2.800   2.970  1.00  0.00           C  
HETATM   30  C26 UNL     1      -6.109  -1.896   2.637  1.00  0.00           C  
HETATM   31  C27 UNL     1      -5.897  -0.524   2.314  1.00  0.00           C  
HETATM   32  C28 UNL     1      -6.395   0.052   1.040  1.00  0.00           C  
HETATM   33  C29 UNL     1      -5.797  -0.549  -0.175  1.00  0.00           C  
HETATM   34  O5  UNL     1      -4.428  -0.485  -0.192  1.00  0.00           O  
HETATM   35  C30 UNL     1      -6.304  -1.923  -0.464  1.00  0.00           C  
HETATM   36  C31 UNL     1      -7.843  -1.874  -0.387  1.00  0.00           C  
HETATM   37  O6  UNL     1      -8.310  -2.429  -1.573  1.00  0.00           O  
HETATM   38  O7  UNL     1      -8.235  -0.521  -0.319  1.00  0.00           O  
HETATM   39  C32 UNL     1      -7.914  -0.039   0.939  1.00  0.00           C  
HETATM   40  C33 UNL     1      -8.550   1.324   1.091  1.00  0.00           C  
HETATM   41  C34 UNL     1      -9.766   1.554   0.653  1.00  0.00           C  
HETATM   42  C35 UNL     1     -10.507   2.833   0.736  1.00  0.00           C  
HETATM   43  O8  UNL     1      -9.847   3.769   1.529  1.00  0.00           O  
HETATM   44  C36 UNL     1     -10.630   3.378  -0.674  1.00  0.00           C  
HETATM   45  C37 UNL     1     -11.383   4.686  -0.716  1.00  0.00           C  
HETATM   46  C38 UNL     1     -12.793   4.535  -0.186  1.00  0.00           C  
HETATM   47  C39 UNL     1     -13.488   5.878  -0.257  1.00  0.00           C  
HETATM   48  C40 UNL     1     -12.716   6.855   0.587  1.00  0.00           C  
HETATM   49  C41 UNL     1       0.181  -1.443  -1.837  1.00  0.00           C  
HETATM   50  O9  UNL     1       0.095  -2.809  -1.903  1.00  0.00           O  
HETATM   51  P1  UNL     1       0.047  -3.403  -3.469  1.00  0.00           P  
HETATM   52  O10 UNL     1      -1.313  -3.207  -4.102  1.00  0.00           O  
HETATM   53  O11 UNL     1       1.205  -2.706  -4.479  1.00  0.00           O  
HETATM   54  O12 UNL     1       0.348  -5.079  -3.396  1.00  0.00           O  
HETATM   55  C42 UNL     1       1.093  -5.351  -2.243  1.00  0.00           C  
HETATM   56  C43 UNL     1       1.353  -6.836  -2.187  1.00  0.00           C  
HETATM   57  N1  UNL     1       0.131  -7.601  -2.138  1.00  0.00           N  
HETATM   58  C44 UNL     1       2.221  -7.151  -0.998  1.00  0.00           C  
HETATM   59  O13 UNL     1       1.882  -7.984  -0.123  1.00  0.00           O  
HETATM   60  O14 UNL     1       3.437  -6.489  -0.880  1.00  0.00           O  
HETATM   61  H1  UNL     1      12.830   7.953  -0.465  1.00  0.00           H  
HETATM   62  H2  UNL     1      12.141   6.733   0.665  1.00  0.00           H  
HETATM   63  H3  UNL     1      11.250   7.154  -0.871  1.00  0.00           H  
HETATM   64  H4  UNL     1      13.471   6.295  -2.012  1.00  0.00           H  
HETATM   65  H5  UNL     1      13.726   5.380  -0.521  1.00  0.00           H  
HETATM   66  H6  UNL     1      11.230   5.486  -2.314  1.00  0.00           H  
HETATM   67  H7  UNL     1      12.406   4.114  -2.292  1.00  0.00           H  
HETATM   68  H8  UNL     1      10.501   5.053  -0.059  1.00  0.00           H  
HETATM   69  H9  UNL     1      10.294   3.619  -1.083  1.00  0.00           H  
HETATM   70  H10 UNL     1      12.646   4.284   0.764  1.00  0.00           H  
HETATM   71  H11 UNL     1      11.292   3.305   1.297  1.00  0.00           H  
HETATM   72  H12 UNL     1      13.373   2.831  -1.009  1.00  0.00           H  
HETATM   73  H13 UNL     1      13.379   0.555  -0.728  1.00  0.00           H  
HETATM   74  H14 UNL     1      12.615  -0.302   1.450  1.00  0.00           H  
HETATM   75  H15 UNL     1      11.358  -0.431   0.245  1.00  0.00           H  
HETATM   76  H16 UNL     1      11.413   1.634   2.645  1.00  0.00           H  
HETATM   77  H17 UNL     1       9.056   1.390   2.516  1.00  0.00           H  
HETATM   78  H18 UNL     1       9.560  -0.442  -0.006  1.00  0.00           H  
HETATM   79  H19 UNL     1       8.277   0.739   0.229  1.00  0.00           H  
HETATM   80  H20 UNL     1       8.913  -1.667   2.130  1.00  0.00           H  
HETATM   81  H21 UNL     1       6.602  -2.049   2.145  1.00  0.00           H  
HETATM   82  H22 UNL     1       6.394   0.514   0.271  1.00  0.00           H  
HETATM   83  H23 UNL     1       5.250  -0.032   1.487  1.00  0.00           H  
HETATM   84  H24 UNL     1       4.577  -0.587  -0.839  1.00  0.00           H  
HETATM   85  H25 UNL     1       5.938  -1.737  -0.978  1.00  0.00           H  
HETATM   86  H26 UNL     1       3.896  -2.844  -0.406  1.00  0.00           H  
HETATM   87  H27 UNL     1       5.145  -3.096   0.830  1.00  0.00           H  
HETATM   88  H28 UNL     1       3.859  -1.306   2.262  1.00  0.00           H  
HETATM   89  H29 UNL     1       2.897  -2.716   1.763  1.00  0.00           H  
HETATM   90  H30 UNL     1       0.583   0.227  -0.651  1.00  0.00           H  
HETATM   91  H31 UNL     1      -0.896  -0.003   1.163  1.00  0.00           H  
HETATM   92  H32 UNL     1      -1.715  -0.035  -0.385  1.00  0.00           H  
HETATM   93  H33 UNL     1      -2.473  -4.781   0.624  1.00  0.00           H  
HETATM   94  H34 UNL     1      -4.092  -4.112   0.505  1.00  0.00           H  
HETATM   95  H35 UNL     1      -3.329  -4.792   2.809  1.00  0.00           H  
HETATM   96  H36 UNL     1      -1.948  -3.723   2.667  1.00  0.00           H  
HETATM   97  H37 UNL     1      -3.404  -1.681   2.955  1.00  0.00           H  
HETATM   98  H38 UNL     1      -3.570  -2.881   4.215  1.00  0.00           H  
HETATM   99  H39 UNL     1      -5.669  -3.844   3.191  1.00  0.00           H  
HETATM  100  H40 UNL     1      -7.177  -2.241   2.599  1.00  0.00           H  
HETATM  101  H41 UNL     1      -6.385   0.095   3.151  1.00  0.00           H  
HETATM  102  H42 UNL     1      -4.827  -0.183   2.389  1.00  0.00           H  
HETATM  103  H43 UNL     1      -6.165   1.157   1.064  1.00  0.00           H  
HETATM  104  H44 UNL     1      -6.133   0.098  -1.059  1.00  0.00           H  
HETATM  105  H45 UNL     1      -4.044  -0.169  -1.034  1.00  0.00           H  
HETATM  106  H46 UNL     1      -5.948  -2.702   0.213  1.00  0.00           H  
HETATM  107  H47 UNL     1      -5.967  -2.189  -1.487  1.00  0.00           H  
HETATM  108  H48 UNL     1      -8.207  -2.464   0.460  1.00  0.00           H  
HETATM  109  H49 UNL     1      -8.711  -1.720  -2.159  1.00  0.00           H  
HETATM  110  H50 UNL     1      -8.332  -0.761   1.677  1.00  0.00           H  
HETATM  111  H51 UNL     1      -8.021   2.138   1.562  1.00  0.00           H  
HETATM  112  H52 UNL     1     -10.298   0.721   0.177  1.00  0.00           H  
HETATM  113  H53 UNL     1     -11.497   2.625   1.192  1.00  0.00           H  
HETATM  114  H54 UNL     1     -10.209   3.723   2.463  1.00  0.00           H  
HETATM  115  H55 UNL     1     -11.081   2.620  -1.324  1.00  0.00           H  
HETATM  116  H56 UNL     1      -9.604   3.567  -1.026  1.00  0.00           H  
HETATM  117  H57 UNL     1     -11.464   4.976  -1.781  1.00  0.00           H  
HETATM  118  H58 UNL     1     -10.821   5.446  -0.177  1.00  0.00           H  
HETATM  119  H59 UNL     1     -13.381   3.817  -0.781  1.00  0.00           H  
HETATM  120  H60 UNL     1     -12.832   4.187   0.859  1.00  0.00           H  
HETATM  121  H61 UNL     1     -14.520   5.812   0.172  1.00  0.00           H  
HETATM  122  H62 UNL     1     -13.597   6.229  -1.307  1.00  0.00           H  
HETATM  123  H63 UNL     1     -11.945   7.379  -0.018  1.00  0.00           H  
HETATM  124  H64 UNL     1     -12.173   6.316   1.391  1.00  0.00           H  
HETATM  125  H65 UNL     1     -13.397   7.633   0.988  1.00  0.00           H  
HETATM  126  H66 UNL     1      -0.662  -0.940  -2.395  1.00  0.00           H  
HETATM  127  H67 UNL     1       1.095  -1.075  -2.389  1.00  0.00           H  
HETATM  128  H68 UNL     1       2.063  -3.194  -4.501  1.00  0.00           H  
HETATM  129  H69 UNL     1       2.016  -4.757  -2.201  1.00  0.00           H  
HETATM  130  H70 UNL     1       0.511  -5.085  -1.328  1.00  0.00           H  
HETATM  131  H71 UNL     1       1.933  -7.186  -3.080  1.00  0.00           H  
HETATM  132  H72 UNL     1      -0.289  -7.659  -1.183  1.00  0.00           H  
HETATM  133  H73 UNL     1       0.259  -8.579  -2.476  1.00  0.00           H  
HETATM  134  H74 UNL     1       3.486  -5.488  -0.986  1.00  0.00           H  
CONECT    1    2   61   62   63
CONECT    2    3   64   65
CONECT    3    4   66   67
CONECT    4    5   68   69
CONECT    5    6   70   71
CONECT    6    7    7   72
CONECT    7    8   73
CONECT    8    9   74   75
CONECT    9   10   10   76
CONECT   10   11   77
CONECT   11   12   78   79
CONECT   12   13   13   80
CONECT   13   14   81
CONECT   14   15   82   83
CONECT   15   16   84   85
CONECT   16   17   86   87
CONECT   17   18   88   89
CONECT   18   19   19   20
CONECT   20   21
CONECT   21   22   49   90
CONECT   22   23   91   92
CONECT   23   24
CONECT   24   25   25   26
CONECT   26   27   93   94
CONECT   27   28   95   96
CONECT   28   29   97   98
CONECT   29   30   30   99
CONECT   30   31  100
CONECT   31   32  101  102
CONECT   32   33   39  103
CONECT   33   34   35  104
CONECT   34  105
CONECT   35   36  106  107
CONECT   36   37   38  108
CONECT   37  109
CONECT   38   39
CONECT   39   40  110
CONECT   40   41   41  111
CONECT   41   42  112
CONECT   42   43   44  113
CONECT   43  114
CONECT   44   45  115  116
CONECT   45   46  117  118
CONECT   46   47  119  120
CONECT   47   48  121  122
CONECT   48  123  124  125
CONECT   49   50  126  127
CONECT   50   51
CONECT   51   52   52   53   54
CONECT   53  128
CONECT   54   55
CONECT   55   56  129  130
CONECT   56   57   58  131
CONECT   57  132  133
CONECT   58   59   59   60
CONECT   60  134
END

HMDB0281773
     RDKit          3D
PS(TXB2/18:3(6Z,9Z,12Z))
134134  0  0  0  0  0  0  0  0999 V2000
   12.2594    6.9988   -0.3892 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9371    5.8591   -1.1187 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9103    4.8852   -1.6411 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0443    4.2776   -0.6003 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8929    3.4939    0.4235 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6489    2.4489   -0.2177 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6635    1.1735   -0.0693 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8662    0.3711    0.8559 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9728    1.0179    1.8017 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6695    0.8619    1.7557 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9682    0.0344    0.7622 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2480   -1.0213    1.5239 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9651   -1.2073    1.5101 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0248   -0.3960    0.7332 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2527   -1.2342   -0.2778 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4677   -2.3236    0.4192 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4523   -1.8230    1.3893 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4543   -0.9921    0.6433 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6747    0.2103    0.3585 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2536   -1.5197    0.2400 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2191   -0.8819   -0.4633 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0517   -0.7138    0.2726 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7352   -1.7798    0.7551 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4465   -2.7551    0.1738 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5975   -2.7670   -1.0695 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0962   -3.8763    0.9275 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0697   -3.7565    2.3771 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8087   -2.7042    3.1157 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2541   -2.7998    2.9698 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1092   -1.8962    2.6367 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8972   -0.5237    2.3142 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3947    0.0525    1.0396 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.7968   -0.5490   -0.1755 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.4276   -0.4847   -0.1921 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3044   -1.9233   -0.4644 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8430   -1.8742   -0.3874 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3101   -2.4291   -1.5730 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2353   -0.5209   -0.3190 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9138   -0.0393    0.9385 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.5500    1.3242    1.0909 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7661    1.5539    0.6534 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5072    2.8333    0.7364 C   0  0  1  0  0  0  0  0  0  0  0  0
   -9.8475    3.7687    1.5291 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6296    3.3781   -0.6739 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3826    4.6858   -0.7162 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.7931    4.5352   -0.1861 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.4879    5.8775   -0.2574 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.7163    6.8552    0.5871 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1807   -1.4426   -1.8375 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0949   -2.8091   -1.9027 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0470   -3.4033   -3.4687 P   0  0  0  0  0  5  0  0  0  0  0  0
   -1.3127   -3.2071   -4.1021 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2052   -2.7065   -4.4793 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3484   -5.0789   -3.3959 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0927   -5.3511   -2.2433 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3534   -6.8357   -2.1869 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1306   -7.6009   -2.1383 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2211   -7.1513   -0.9984 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8817   -7.9838   -0.1229 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4373   -6.4888   -0.8804 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8296    7.9527   -0.4652 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1406    6.7326    0.6649 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2499    7.1537   -0.8706 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.4707    6.2947   -2.0115 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7263    5.3796   -0.5207 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2299    5.4861   -2.3139 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4057    4.1144   -2.2917 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5007    5.0532   -0.0592 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2939    3.6189   -1.0831 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6463    4.2841    0.7638 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2924    3.3050    1.2970 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3734    2.8313   -1.0093 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3789    0.5546   -0.7280 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6147   -0.3015    1.4500 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3576   -0.4306    0.2450 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4133    1.6341    2.6455 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0556    1.3902    2.5161 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5599   -0.4422   -0.0063 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2767    0.7387    0.2294 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9127   -1.6675    2.1296 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6018   -2.0489    2.1452 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3941    0.5143    0.2710 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2496   -0.0323    1.4868 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5766   -0.5866   -0.8395 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9376   -1.7370   -0.9784 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8956   -2.8440   -0.4059 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1447   -3.0961    0.8298 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8588   -1.3060    2.2619 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8973   -2.7158    1.7633 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5831    0.2266   -0.6507 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8958   -0.0031    1.1628 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7150   -0.0348   -0.3848 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4734   -4.7807    0.6239 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0924   -4.1121    0.5054 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3290   -4.7916    2.8093 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9484   -3.7232    2.6671 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4037   -1.6809    2.9548 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5696   -2.8811    4.2145 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6688   -3.8445    3.1911 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1771   -2.2412    2.5989 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3849    0.0948    3.1507 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8269   -0.1829    2.3895 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1651    1.1574    1.0640 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1335    0.0981   -1.0591 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0445   -0.1692   -1.0344 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9482   -2.7024    0.2129 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9675   -2.1885   -1.4872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2068   -2.4635    0.4595 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7114   -1.7203   -2.1590 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3324   -0.7609    1.6775 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0207    2.1381    1.5619 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2975    0.7212    0.1770 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4971    2.6248    1.1920 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2091    3.7234    2.4632 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0810    2.6204   -1.3243 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6040    3.5673   -1.0265 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4644    4.9764   -1.7810 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8206    5.4461   -0.1768 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.3810    3.8171   -0.7813 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.8322    4.1872    0.8588 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.5200    5.8116    0.1718 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.5972    6.2289   -1.3067 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9453    7.3791   -0.0181 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1730    6.3155    1.3912 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.3967    7.6329    0.9877 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6615   -0.9397   -2.3947 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0952   -1.0750   -2.3887 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0630   -3.1935   -4.5013 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0165   -4.7568   -2.2013 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5107   -5.0854   -1.3280 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9325   -7.1861   -3.0800 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2886   -7.6586   -1.1827 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2585   -8.5788   -2.4762 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4865   -5.4876   -0.9856 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 24 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 33 35  1  0
 35 36  1  0
 36 37  1  0
 36 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  1  0
 42 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 21 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  2  0
 51 53  1  0
 51 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 56 58  1  0
 58 59  2  0
 58 60  1  0
 39 32  1  0
  1 61  1  0
  1 62  1  0
  1 63  1  0
  2 64  1  0
  2 65  1  0
  3 66  1  0
  3 67  1  0
  4 68  1  0
  4 69  1  0
  5 70  1  0
  5 71  1  0
  6 72  1  0
  7 73  1  0
  8 74  1  0
  8 75  1  0
  9 76  1  0
 10 77  1  0
 11 78  1  0
 11 79  1  0
 12 80  1  0
 13 81  1  0
 14 82  1  0
 14 83  1  0
 15 84  1  0
 15 85  1  0
 16 86  1  0
 16 87  1  0
 17 88  1  0
 17 89  1  0
 21 90  1  6
 22 91  1  0
 22 92  1  0
 26 93  1  0
 26 94  1  0
 27 95  1  0
 27 96  1  0
 28 97  1  0
 28 98  1  0
 29 99  1  0
 30100  1  0
 31101  1  0
 31102  1  0
 32103  1  1
 33104  1  6
 34105  1  0
 35106  1  0
 35107  1  0
 36108  1  0
 37109  1  0
 39110  1  1
 40111  1  0
 41112  1  0
 42113  1  1
 43114  1  0
 44115  1  0
 44116  1  0
 45117  1  0
 45118  1  0
 46119  1  0
 46120  1  0
 47121  1  0
 47122  1  0
 48123  1  0
 48124  1  0
 48125  1  0
 49126  1  0
 49127  1  0
 53128  1  0
 55129  1  0
 55130  1  0
 56131  1  6
 57132  1  0
 57133  1  0
 60134  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
(2S)-2-Amino-3-({[(2R)-3-{[(5Z)-7-[(2R,3S,4S)-4,6-dihydroxy-2-[(3S)-3-hydroxyoct-1-en-1-yl]oxan-3-yl]hept-5-enoyl]oxy}-2-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyloxy]propoxy](hydroxy)phosphoryl}oxy)propanoate	Generator

Chemical Formula

C₄₄H₇₄NO₁₄P

Average Molecular Weight

872.043

Monoisotopic Molecular Weight

871.484693065

IUPAC Name

(2S)-2-amino-3-({[(2R)-3-{[(5Z)-7-[(2R,3S,4S)-4,6-dihydroxy-2-[(1E,3S)-3-hydroxyoct-1-en-1-yl]oxan-3-yl]hept-5-enoyl]oxy}-2-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyloxy]propoxy](hydroxy)phosphoryl}oxy)propanoic acid

Traditional Name

(2S)-2-amino-3-{[(2R)-3-{[(5Z)-7-[(2R,3S,4S)-4,6-dihydroxy-2-[(1E,3S)-3-hydroxyoct-1-en-1-yl]oxan-3-yl]hept-5-enoyl]oxy}-2-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyloxy]propoxy(hydroxy)phosphoryl]oxy}propanoic acid

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C44H74NO14P/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-24-28-42(49)58-36(33-56-60(53,54)57-34-38(45)44(51)52)32-55-41(48)27-23-20-19-22-26-37-39(47)31-43(50)59-40(37)30-29-35(46)25-21-6-4-2/h9-10,12-13,15-16,19,22,29-30,35-40,43,46-47,50H,3-8,11,14,17-18,20-21,23-28,31-34,45H2,1-2H3,(H,51,52)(H,53,54)/b10-9-,13-12-,16-15-,22-19-,30-29+/t35-,36+,37-,38-,39-,40+,43?/m0/s1

InChI Key

RXYPFFYTMTVGDH-QCDNZJKRSA-N

Chemical Taxonomy

Classification

Not classified

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Organelle

endoplasmic reticulum (HMDB: HMDB0281773)

golgi apparatus membrane (HMDB: HMDB0281773)
cell membrane (HMDB: HMDB0281773)

Cell

All cells and tissues (HMDB: HMDB0281773)

Process

Naturally occurring process

Biological process

Biochemical pathway

Metabolic pathway

phosphatidylserine biosynthesis (HMDB: HMDB0281773)

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	2.26	ALOGPS
logP	5.96	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	37	ChemAxon
Refractivity	233.49 m³·mol⁻¹	ChemAxon
Polarizability	96.13 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]+	294.97	32859911
AllCCS	[M+H-H2O]+	295.19	32859911
AllCCS	[M+Na]+	294.651	32859911
AllCCS	[M+NH4]+	294.728	32859911
AllCCS	[M-H]-	286.119	32859911
AllCCS	[M+Na-2H]-	293.049	32859911
AllCCS	[M+HCOO]-	300.643	32859911
DeepCCS	[M+H]+	299.725	30932474
DeepCCS	[M-H]-	297.83	30932474
DeepCCS	[M-2H]-	331.071	30932474
DeepCCS	[M+Na]+	305.504	30932474

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
PS(TXB2/18:3(6Z,9Z,12Z))	CCCCC\C=C/C\C=C/C\C=C/CCCCC(=O)O[C@H](COC(=O)CCC\C=C/C[C@H]1[C@@H](O)CC(O)O[C@@H]1\C=C\[C@@H](O)CCCCC)COP(O)(=O)OC[C@H](N)C(O)=O	5915.6	Standard polar	33892256
PS(TXB2/18:3(6Z,9Z,12Z))	CCCCC\C=C/C\C=C/C\C=C/CCCCC(=O)O[C@H](COC(=O)CCC\C=C/C[C@H]1[C@@H](O)CC(O)O[C@@H]1\C=C\[C@@H](O)CCCCC)COP(O)(=O)OC[C@H](N)C(O)=O	5019.5	Standard non polar	33892256
PS(TXB2/18:3(6Z,9Z,12Z))	CCCCC\C=C/C\C=C/C\C=C/CCCCC(=O)O[C@H](COC(=O)CCC\C=C/C[C@H]1[C@@H](O)CC(O)O[C@@H]1\C=C\[C@@H](O)CCCCC)COP(O)(=O)OC[C@H](N)C(O)=O	6226.9	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(TXB2/18:3(6Z,9Z,12Z)) 10V, Positive-QTOF	splash10-0056-0000009990-089f1177aa9075fb6f9a	2021-09-28	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - PS(TXB2/18:3(6Z,9Z,12Z)) 20V, Positive-QTOF	splash10-002o-0900009990-ea91c6a19af5886ff21a	2021-09-28	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - PS(TXB2/18:3(6Z,9Z,12Z)) 40V, Positive-QTOF	splash10-002o-0900009990-ea91c6a19af5886ff21a	2021-09-28	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - PS(TXB2/18:3(6Z,9Z,12Z)) 10V, Positive-QTOF	splash10-052f-0000000090-41e452adca412b8229d7	2021-09-28	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - PS(TXB2/18:3(6Z,9Z,12Z)) 20V, Positive-QTOF	splash10-0006-0000000090-3fab1572850ca1e10133	2021-09-28	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - PS(TXB2/18:3(6Z,9Z,12Z)) 40V, Positive-QTOF	splash10-0a4i-0090001330-7f8b198af78677634bb7	2021-09-28	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - PS(TXB2/18:3(6Z,9Z,12Z)) 10V, Positive-QTOF	splash10-00di-0000001090-57bfe5b9a776f02207c4	2021-09-28	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - PS(TXB2/18:3(6Z,9Z,12Z)) 20V, Positive-QTOF	splash10-0079-0001139150-f280fd1316137a0448da	2021-09-28	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - PS(TXB2/18:3(6Z,9Z,12Z)) 40V, Positive-QTOF	splash10-000i-0001139110-7afd3f2beaae6826783c	2021-09-28	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - PS(TXB2/18:3(6Z,9Z,12Z)) 10V, Negative-QTOF	splash10-00di-0000000090-1c57378333c3cc5ee830	2021-09-28	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - PS(TXB2/18:3(6Z,9Z,12Z)) 20V, Negative-QTOF	splash10-00di-0000000190-95133685201859260040	2021-09-28	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - PS(TXB2/18:3(6Z,9Z,12Z)) 40V, Negative-QTOF	splash10-07lr-0166770960-48b7fe4eaa9953deed04	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(TXB2/18:3(6Z,9Z,12Z)) (HMDB0281773)

MOL for HMDB0281773 (PS(TXB2/18:3(6Z,9Z,12Z)))

3D MOL for HMDB0281773 (PS(TXB2/18:3(6Z,9Z,12Z)))

3D SDF for HMDB0281773 (PS(TXB2/18:3(6Z,9Z,12Z)))

3D-SDF for HMDB0281773 (PS(TXB2/18:3(6Z,9Z,12Z)))

PDB for HMDB0281773 (PS(TXB2/18:3(6Z,9Z,12Z)))

3D PDB for HMDB0281773 (PS(TXB2/18:3(6Z,9Z,12Z)))

SMILES for HMDB0281773 (PS(TXB2/18:3(6Z,9Z,12Z)))

INCHI for HMDB0281773 (PS(TXB2/18:3(6Z,9Z,12Z)))

Structure for HMDB0281773 (PS(TXB2/18:3(6Z,9Z,12Z)))

3D Structure for HMDB0281773 (PS(TXB2/18:3(6Z,9Z,12Z)))

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

MS/MS Spectra