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Record Information

Version

5.0

Status

Predicted

Creation Date

2021-09-13 02:43:25 UTC

Update Date

2022-11-30 20:00:05 UTC

HMDB ID

HMDB0275032

Secondary Accession Numbers

None

Metabolite Identification

Common Name

PGP(TXB2/i-14:0)

Description

PGP(TXB2/i-14:0) is an oxidized phosphoglycerophosphate (PGP). Oxidized phosphoglycerophosphates are glycerophospholipids in which a phosphoglycerol moiety occupies a glycerol substitution site and at least one of the fatty acyl chains has undergone oxidation. As all oxidized lipids, oxidized phosphoglycerophosphates belong to a group of biomolecules that have a role as signaling molecules. The biosynthesis of oxidized lipids is mediated by several enzymatic families, including cyclooxygenases (COX), lipoxygenases (LOX) and cytochrome P450s (CYP). Non-enzymatically oxidized lipids are produced by uncontrolled oxidation through free radicals and are considered harmful to human health (PMID: 33329396 ). As is the case with diacylglycerols, phosphoglycerophosphates can have many different combinations of fatty acids of varying lengths, saturation and degrees of oxidation attached at the C-1 and C-2 positions. PGP(TXB2/i-14:0), in particular, consists of one chain of one Thromboxane B2 at the C-1 position and one chain of 12-methyltridecanoyl at the C-2 position. Phospholipids are ubiquitous in nature and are key components of the lipid bilayer of cells, as well as being involved in metabolism and signaling. Similarly to what occurs with phospholipids, the fatty acid distribution at the C-1 and C-2 positions of glycerol within oxidized phospholipids is continually in flux, owing to phospholipid degradation and the continuous phospholipid remodeling that occurs while these molecules are in membranes. Oxidized PGPs can be synthesized via three different routes. In one route, the oxidized PGP is synthetized de novo following the same mechanisms as for PGPs but incorporating oxidized acyl chains (PMID: 33329396 ). An alternative is the transacylation of one of the non-oxidized acyl chains with an oxidized acylCoA (PMID: 33329396 ). The third pathway results from the oxidation of the acyl chain while still attached to the PGP backbone, mainely through the action of LOX (PMID: 33329396 ).

Structure

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


  Mrv1652309132104432D          

 59 59  0  0  1  0            999 V2000
    2.8579   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    3.2704    1.7605    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4454    3.1895    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -0.0000    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    5.1118   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4618   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.0625    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -4.5375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000   -4.9500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7145   -4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -7.0125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -5.7750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.9500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1434   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -3.3000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8579   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  2  0  0  0  0
  2  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 27 26  1  1  0  0  0
 27 28  1  0  0  0  0
 28 29  1  1  0  0  0
 28 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 33 34  1  0  0  0  0
 27 34  1  0  0  0  0
 34 35  1  6  0  0  0
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  6  0  0  0
 37 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 16 44  1  6  0  0  0
 44 45  1  0  0  0  0
 45 46  2  0  0  0  0
 45 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
 51 52  1  0  0  0  0
 52 53  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
 57 58  1  0  0  0  0
 57 59  1  0  0  0  0
M  END

HMDB0275032
     RDKit          3D
PGP(TXB2/i-14:0)
133133  0  0  0  0  0  0  0  0999 V2000
    1.8432   -7.3821    5.1459 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5931   -6.9250    3.9374 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8709   -5.4400    3.9620 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6291   -5.0604    2.7099 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8906   -3.5716    2.7608 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6448   -3.1012    1.5456 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.8734   -3.7390    1.4397 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7977   -1.6108    1.6225 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6487   -0.9733    0.8279 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7480    0.5183    0.9593 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.0893    0.8206    0.8634 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3970    1.8631    0.0361 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7591    2.1919    0.2551 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5147    3.0468    0.3740 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0915    2.6724    0.0256 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.3105    2.9490    1.1676 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0138    1.1896   -0.1869 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5634    0.7004   -0.0993 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6879    1.2284   -1.1287 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6176    1.9485   -0.9087 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1493    2.3333    0.4633 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0782    3.8536    0.5621 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1046    4.4574   -0.4143 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3015    4.0213   -0.1645 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5855    3.3870    0.8802 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3194    4.2862   -1.0409 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6655    3.9444   -0.9325 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8280    2.4636   -0.8248 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.0550    1.7716   -1.8994 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4774    1.9257   -3.1893 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4167    0.9769   -4.1395 P   0  0  0  0  0  5  0  0  0  0  0  0
   -1.1656    0.6062   -3.3267 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1599   -0.5317   -4.4715 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9803    1.6412   -5.5702 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1816    2.9841   -5.7628 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6994    3.4193   -7.1316 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3463    2.7795   -8.1759 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8173    4.9060   -7.2935 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1094    5.3865   -7.3304 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1335    7.0720   -7.5416 P   0  0  0  0  0  5  0  0  0  0  0  0
   -4.4544    7.6760   -7.1360 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7748    7.3703   -9.1769 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8944    7.7187   -6.6168 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1846    2.0434   -0.7543 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6302    1.2725    0.2959 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7463    0.9759    1.1614 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0030    0.7772    0.4903 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1703   -0.2080    1.5979 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8151    0.2342    2.9653 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0267   -0.8779    3.9940 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1890   -2.0913    3.6533 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7244   -1.8169    3.6241 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0137   -3.1220    3.2246 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5380   -2.8823    3.1815 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8068   -4.1252    2.7910 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2270   -4.6142    1.4283 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4234   -5.8586    1.0756 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9006   -6.2980   -0.3143 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6371   -6.9617    2.0793 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8363   -8.4897    5.1970 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7861   -7.0034    5.1642 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3493   -7.0676    6.1066 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9925   -7.1222    3.0380 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5773   -7.4443    3.9391 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5252   -5.1609    4.8250 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9607   -4.8377    4.0172 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6281   -5.5841    2.7392 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1270   -5.3702    1.7885 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4695   -3.2950    3.6503 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9299   -3.0181    2.7980 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0495   -3.3202    0.6177 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4684   -3.2969    2.1257 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2094   -1.0222    2.3382 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2553   -1.5153    0.1031 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3878    0.8184    1.9475 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3527    1.6143   -1.0570 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2082    1.3294    0.4349 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7907    3.9187   -0.2625 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6682    3.2610    1.4506 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7322    3.2812   -0.8312 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8984    2.9210    1.9899 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4537    0.8465   -1.1198 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2115    0.8148    0.9315 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6640   -0.4224   -0.2300 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8878    1.0423   -2.2131 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9959    2.3161   -1.7623 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7195    1.9249    1.2818 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1190    1.9464    0.5385 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6747    4.0564    1.5908 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0508    4.3439    0.4648 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3573    4.3029   -1.4700 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1056    5.5654   -0.2529 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0687    4.4937   -0.0479 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1983    4.3639   -1.8232 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3017    2.1386    0.1372 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9565    0.6892   -1.6381 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652309132104432D          

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   12.8605   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
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 35 36  2  0  0  0  0
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 49 50  1  0  0  0  0
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 57 58  1  0  0  0  0
 57 59  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0275032

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C40H74O17P2/c1-4-5-14-20-32(41)24-25-37-35(36(43)26-40(46)57-37)21-16-12-13-17-22-38(44)52-29-34(30-55-59(50,51)54-28-33(42)27-53-58(47,48)49)56-39(45)23-18-11-9-7-6-8-10-15-19-31(2)3/h12,16,24-25,31-37,40-43,46H,4-11,13-15,17-23,26-30H2,1-3H3,(H,50,51)(H2,47,48,49)/b16-12-,25-24+/t32-,33-,34+,35-,36-,37+,40?/m0/s1

> <INCHI_KEY>
MBSNRAUNLXXEEO-MJDVHPPXSA-N

> <FORMULA>
C40H74O17P2

> <MOLECULAR_WEIGHT>
888.963

> <EXACT_MASS>
888.440124919

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
133

> <JCHEM_AVERAGE_POLARIZABILITY>
94.5861769236275

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(2S)-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-[(12-methyltridecanoyl)oxy]propoxy](hydroxy)phosphoryl}oxy)-2-hydroxypropoxy]phosphonic acid

> <ALOGPS_LOGP>
3.74

> <JCHEM_LOGP>
6.433200553333334

> <ALOGPS_LOGS>
-5.37

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
2.040206312605435

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.354879946036979

> <JCHEM_PKA_STRONGEST_BASIC>
-2.8468754969989556

> <JCHEM_POLAR_SURFACE_AREA>
265.2699999999999

> <JCHEM_REFRACTIVITY>
221.02820000000008

> <JCHEM_ROTATABLE_BOND_COUNT>
37

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.77e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-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-[(12-methyltridecanoyl)oxy]propoxy(hydroxy)phosphoryl]oxy}-2-hydroxypropoxyphosphonic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0275032
     RDKit          3D
PGP(TXB2/i-14:0)
133133  0  0  0  0  0  0  0  0999 V2000
    1.8432   -7.3821    5.1459 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5931   -6.9250    3.9374 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8709   -5.4400    3.9620 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6291   -5.0604    2.7099 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8906   -3.5716    2.7608 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6448   -3.1012    1.5456 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.8734   -3.7390    1.4397 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7977   -1.6108    1.6225 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6487   -0.9733    0.8279 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7480    0.5183    0.9593 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.0893    0.8206    0.8634 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3970    1.8631    0.0361 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7591    2.1919    0.2551 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5147    3.0468    0.3740 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0915    2.6724    0.0256 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.3105    2.9490    1.1676 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0138    1.1896   -0.1869 C   0  0  2  0  0  0  0  0  0  0  0  0
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M  END

HEADER    PROTEIN                                 13-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   13-SEP-21         0                                  
HETATM    1  O   UNK     0       5.335  -0.000   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0       4.001   3.850   0.000  0.00  0.00           O+0
HETATM    5  P   UNK     0       5.335   4.620   0.000  0.00  0.00           P+0
HETATM    6  O   UNK     0       6.105   3.286   0.000  0.00  0.00           O+0
HETATM    7  O   UNK     0       4.565   5.954   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0       6.668   5.390   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       8.002   1.540   0.000  0.00  0.00           O+0
HETATM   11  P   UNK     0       8.002  -0.000   0.000  0.00  0.00           P+0
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HETATM   26  C   UNK     0      -1.334  -6.930   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -1.334  -8.470   0.000  0.00  0.00           C+0
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HETATM   31  C   UNK     0      -1.334 -11.550   0.000  0.00  0.00           C+0
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HETATM   47  C   UNK     0      10.669  -4.620   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      12.003  -3.850   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      13.337  -4.620   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      14.670  -3.850   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      16.004  -4.620   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      17.338  -3.850   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      18.672  -4.620   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      20.005  -3.850   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      21.339  -4.620   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0      22.673  -3.850   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0      24.006  -4.620   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0      25.340  -3.850   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0      24.006  -6.160   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    9                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6    7    8                                             
CONECT    6    5                                                            
CONECT    7    5                                                            
CONECT    8    5                                                            
CONECT    9    2   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12   13   14                                             
CONECT   12   11                                                            
CONECT   13   11                                                            
CONECT   14   11   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17   44                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28   34                                                  
CONECT   28   27   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28   31                                                       
CONECT   31   30   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31   34                                                       
CONECT   34   33   27   35                                                  
CONECT   35   34   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36   38   39                                                  
CONECT   38   37                                                            
CONECT   39   37   40                                                       
CONECT   40   39   41                                                       
CONECT   41   40   42                                                       
CONECT   42   41   43                                                       
CONECT   43   42                                                            
CONECT   44   16   45                                                       
CONECT   45   44   46   47                                                  
CONECT   46   45                                                            
CONECT   47   45   48                                                       
CONECT   48   47   49                                                       
CONECT   49   48   50                                                       
CONECT   50   49   51                                                       
CONECT   51   50   52                                                       
CONECT   52   51   53                                                       
CONECT   53   52   54                                                       
CONECT   54   53   55                                                       
CONECT   55   54   56                                                       
CONECT   56   55   57                                                       
CONECT   57   56   58   59                                                  
CONECT   58   57                                                            
CONECT   59   57                                                            
MASTER        0    0    0    0    0    0    0    0   59    0  118    0
END

COMPND    HMDB0275032
HETATM    1  C1  UNL     1       1.843  -7.382   5.146  1.00  0.00           C  
HETATM    2  C2  UNL     1       2.593  -6.925   3.937  1.00  0.00           C  
HETATM    3  C3  UNL     1       2.871  -5.440   3.962  1.00  0.00           C  
HETATM    4  C4  UNL     1       3.629  -5.060   2.710  1.00  0.00           C  
HETATM    5  C5  UNL     1       3.891  -3.572   2.761  1.00  0.00           C  
HETATM    6  C6  UNL     1       4.645  -3.101   1.546  1.00  0.00           C  
HETATM    7  O1  UNL     1       5.873  -3.739   1.440  1.00  0.00           O  
HETATM    8  C7  UNL     1       4.798  -1.611   1.622  1.00  0.00           C  
HETATM    9  C8  UNL     1       5.649  -0.973   0.828  1.00  0.00           C  
HETATM   10  C9  UNL     1       5.748   0.518   0.959  1.00  0.00           C  
HETATM   11  O2  UNL     1       7.089   0.821   0.863  1.00  0.00           O  
HETATM   12  C10 UNL     1       7.397   1.863   0.036  1.00  0.00           C  
HETATM   13  O3  UNL     1       8.759   2.192   0.255  1.00  0.00           O  
HETATM   14  C11 UNL     1       6.515   3.047   0.374  1.00  0.00           C  
HETATM   15  C12 UNL     1       5.091   2.672   0.026  1.00  0.00           C  
HETATM   16  O4  UNL     1       4.310   2.949   1.168  1.00  0.00           O  
HETATM   17  C13 UNL     1       5.014   1.190  -0.187  1.00  0.00           C  
HETATM   18  C14 UNL     1       3.563   0.700  -0.099  1.00  0.00           C  
HETATM   19  C15 UNL     1       2.688   1.228  -1.129  1.00  0.00           C  
HETATM   20  C16 UNL     1       1.618   1.949  -0.909  1.00  0.00           C  
HETATM   21  C17 UNL     1       1.149   2.333   0.463  1.00  0.00           C  
HETATM   22  C18 UNL     1       1.078   3.854   0.562  1.00  0.00           C  
HETATM   23  C19 UNL     1       0.105   4.457  -0.414  1.00  0.00           C  
HETATM   24  C20 UNL     1      -1.302   4.021  -0.164  1.00  0.00           C  
HETATM   25  O5  UNL     1      -1.585   3.387   0.880  1.00  0.00           O  
HETATM   26  O6  UNL     1      -2.319   4.286  -1.041  1.00  0.00           O  
HETATM   27  C21 UNL     1      -3.665   3.944  -0.933  1.00  0.00           C  
HETATM   28  C22 UNL     1      -3.828   2.464  -0.825  1.00  0.00           C  
HETATM   29  C23 UNL     1      -3.055   1.772  -1.899  1.00  0.00           C  
HETATM   30  O7  UNL     1      -3.477   1.926  -3.189  1.00  0.00           O  
HETATM   31  P1  UNL     1      -2.417   0.977  -4.139  1.00  0.00           P  
HETATM   32  O8  UNL     1      -1.166   0.606  -3.327  1.00  0.00           O  
HETATM   33  O9  UNL     1      -3.160  -0.532  -4.471  1.00  0.00           O  
HETATM   34  O10 UNL     1      -1.980   1.641  -5.570  1.00  0.00           O  
HETATM   35  C24 UNL     1      -2.182   2.984  -5.763  1.00  0.00           C  
HETATM   36  C25 UNL     1      -1.699   3.419  -7.132  1.00  0.00           C  
HETATM   37  O11 UNL     1      -2.346   2.780  -8.176  1.00  0.00           O  
HETATM   38  C26 UNL     1      -1.817   4.906  -7.293  1.00  0.00           C  
HETATM   39  O12 UNL     1      -3.109   5.386  -7.330  1.00  0.00           O  
HETATM   40  P2  UNL     1      -3.133   7.072  -7.542  1.00  0.00           P  
HETATM   41  O13 UNL     1      -4.454   7.676  -7.136  1.00  0.00           O  
HETATM   42  O14 UNL     1      -2.775   7.370  -9.177  1.00  0.00           O  
HETATM   43  O15 UNL     1      -1.894   7.719  -6.617  1.00  0.00           O  
HETATM   44  O16 UNL     1      -5.185   2.043  -0.754  1.00  0.00           O  
HETATM   45  C27 UNL     1      -5.630   1.273   0.296  1.00  0.00           C  
HETATM   46  O17 UNL     1      -4.746   0.976   1.161  1.00  0.00           O  
HETATM   47  C28 UNL     1      -7.003   0.777   0.490  1.00  0.00           C  
HETATM   48  C29 UNL     1      -7.170  -0.208   1.598  1.00  0.00           C  
HETATM   49  C30 UNL     1      -6.815   0.234   2.965  1.00  0.00           C  
HETATM   50  C31 UNL     1      -7.027  -0.878   3.994  1.00  0.00           C  
HETATM   51  C32 UNL     1      -6.189  -2.091   3.653  1.00  0.00           C  
HETATM   52  C33 UNL     1      -4.724  -1.817   3.624  1.00  0.00           C  
HETATM   53  C34 UNL     1      -4.014  -3.122   3.225  1.00  0.00           C  
HETATM   54  C35 UNL     1      -2.538  -2.882   3.181  1.00  0.00           C  
HETATM   55  C36 UNL     1      -1.807  -4.125   2.791  1.00  0.00           C  
HETATM   56  C37 UNL     1      -2.227  -4.614   1.428  1.00  0.00           C  
HETATM   57  C38 UNL     1      -1.423  -5.859   1.076  1.00  0.00           C  
HETATM   58  C39 UNL     1      -1.901  -6.298  -0.314  1.00  0.00           C  
HETATM   59  C40 UNL     1      -1.637  -6.962   2.079  1.00  0.00           C  
HETATM   60  H1  UNL     1       1.836  -8.490   5.197  1.00  0.00           H  
HETATM   61  H2  UNL     1       0.786  -7.003   5.164  1.00  0.00           H  
HETATM   62  H3  UNL     1       2.349  -7.068   6.107  1.00  0.00           H  
HETATM   63  H4  UNL     1       1.992  -7.122   3.038  1.00  0.00           H  
HETATM   64  H5  UNL     1       3.577  -7.444   3.939  1.00  0.00           H  
HETATM   65  H6  UNL     1       3.525  -5.161   4.825  1.00  0.00           H  
HETATM   66  H7  UNL     1       1.961  -4.838   4.017  1.00  0.00           H  
HETATM   67  H8  UNL     1       4.628  -5.584   2.739  1.00  0.00           H  
HETATM   68  H9  UNL     1       3.127  -5.370   1.788  1.00  0.00           H  
HETATM   69  H10 UNL     1       4.469  -3.295   3.650  1.00  0.00           H  
HETATM   70  H11 UNL     1       2.930  -3.018   2.798  1.00  0.00           H  
HETATM   71  H12 UNL     1       4.050  -3.320   0.618  1.00  0.00           H  
HETATM   72  H13 UNL     1       6.468  -3.297   2.126  1.00  0.00           H  
HETATM   73  H14 UNL     1       4.209  -1.022   2.338  1.00  0.00           H  
HETATM   74  H15 UNL     1       6.255  -1.515   0.103  1.00  0.00           H  
HETATM   75  H16 UNL     1       5.388   0.818   1.948  1.00  0.00           H  
HETATM   76  H17 UNL     1       7.353   1.614  -1.057  1.00  0.00           H  
HETATM   77  H18 UNL     1       9.208   1.329   0.435  1.00  0.00           H  
HETATM   78  H19 UNL     1       6.791   3.919  -0.262  1.00  0.00           H  
HETATM   79  H20 UNL     1       6.668   3.261   1.451  1.00  0.00           H  
HETATM   80  H21 UNL     1       4.732   3.281  -0.831  1.00  0.00           H  
HETATM   81  H22 UNL     1       4.898   2.921   1.990  1.00  0.00           H  
HETATM   82  H23 UNL     1       5.454   0.846  -1.120  1.00  0.00           H  
HETATM   83  H24 UNL     1       3.212   0.815   0.932  1.00  0.00           H  
HETATM   84  H25 UNL     1       3.664  -0.422  -0.230  1.00  0.00           H  
HETATM   85  H26 UNL     1       2.888   1.042  -2.213  1.00  0.00           H  
HETATM   86  H27 UNL     1       0.996   2.316  -1.762  1.00  0.00           H  
HETATM   87  H28 UNL     1       1.720   1.925   1.282  1.00  0.00           H  
HETATM   88  H29 UNL     1       0.119   1.946   0.539  1.00  0.00           H  
HETATM   89  H30 UNL     1       0.675   4.056   1.591  1.00  0.00           H  
HETATM   90  H31 UNL     1       2.051   4.344   0.465  1.00  0.00           H  
HETATM   91  H32 UNL     1       0.357   4.303  -1.470  1.00  0.00           H  
HETATM   92  H33 UNL     1       0.106   5.565  -0.253  1.00  0.00           H  
HETATM   93  H34 UNL     1      -4.069   4.494  -0.048  1.00  0.00           H  
HETATM   94  H35 UNL     1      -4.198   4.364  -1.823  1.00  0.00           H  
HETATM   95  H36 UNL     1      -3.302   2.139   0.137  1.00  0.00           H  
HETATM   96  H37 UNL     1      -2.957   0.689  -1.638  1.00  0.00           H  
HETATM   97  H38 UNL     1      -1.992   2.161  -1.872  1.00  0.00           H  
HETATM   98  H39 UNL     1      -2.460  -1.234  -4.570  1.00  0.00           H  
HETATM   99  H40 UNL     1      -3.302   3.147  -5.782  1.00  0.00           H  
HETATM  100  H41 UNL     1      -1.789   3.647  -4.993  1.00  0.00           H  
HETATM  101  H42 UNL     1      -0.591   3.184  -7.234  1.00  0.00           H  
HETATM  102  H43 UNL     1      -2.170   1.796  -8.021  1.00  0.00           H  
HETATM  103  H44 UNL     1      -1.301   5.459  -6.457  1.00  0.00           H  
HETATM  104  H45 UNL     1      -1.260   5.266  -8.208  1.00  0.00           H  
HETATM  105  H46 UNL     1      -2.496   8.285  -9.352  1.00  0.00           H  
HETATM  106  H47 UNL     1      -1.740   8.693  -6.804  1.00  0.00           H  
HETATM  107  H48 UNL     1      -7.713   1.646   0.616  1.00  0.00           H  
HETATM  108  H49 UNL     1      -7.381   0.287  -0.455  1.00  0.00           H  
HETATM  109  H50 UNL     1      -8.273  -0.480   1.626  1.00  0.00           H  
HETATM  110  H51 UNL     1      -6.690  -1.203   1.338  1.00  0.00           H  
HETATM  111  H52 UNL     1      -5.808   0.606   3.136  1.00  0.00           H  
HETATM  112  H53 UNL     1      -7.529   1.053   3.287  1.00  0.00           H  
HETATM  113  H54 UNL     1      -8.088  -1.163   3.995  1.00  0.00           H  
HETATM  114  H55 UNL     1      -6.754  -0.451   4.976  1.00  0.00           H  
HETATM  115  H56 UNL     1      -6.570  -2.613   2.775  1.00  0.00           H  
HETATM  116  H57 UNL     1      -6.348  -2.803   4.520  1.00  0.00           H  
HETATM  117  H58 UNL     1      -4.332  -1.525   4.629  1.00  0.00           H  
HETATM  118  H59 UNL     1      -4.382  -1.071   2.911  1.00  0.00           H  
HETATM  119  H60 UNL     1      -4.319  -3.890   3.933  1.00  0.00           H  
HETATM  120  H61 UNL     1      -4.348  -3.329   2.174  1.00  0.00           H  
HETATM  121  H62 UNL     1      -2.150  -2.489   4.145  1.00  0.00           H  
HETATM  122  H63 UNL     1      -2.336  -2.068   2.438  1.00  0.00           H  
HETATM  123  H64 UNL     1      -2.048  -4.928   3.524  1.00  0.00           H  
HETATM  124  H65 UNL     1      -0.699  -3.998   2.851  1.00  0.00           H  
HETATM  125  H66 UNL     1      -3.325  -4.878   1.460  1.00  0.00           H  
HETATM  126  H67 UNL     1      -2.048  -3.802   0.703  1.00  0.00           H  
HETATM  127  H68 UNL     1      -0.355  -5.607   1.036  1.00  0.00           H  
HETATM  128  H69 UNL     1      -2.429  -7.261  -0.296  1.00  0.00           H  
HETATM  129  H70 UNL     1      -1.032  -6.346  -1.004  1.00  0.00           H  
HETATM  130  H71 UNL     1      -2.600  -5.552  -0.750  1.00  0.00           H  
HETATM  131  H72 UNL     1      -1.890  -7.891   1.494  1.00  0.00           H  
HETATM  132  H73 UNL     1      -0.681  -7.178   2.598  1.00  0.00           H  
HETATM  133  H74 UNL     1      -2.464  -6.778   2.787  1.00  0.00           H  
CONECT    1    2   60   61   62
CONECT    2    3   63   64
CONECT    3    4   65   66
CONECT    4    5   67   68
CONECT    5    6   69   70
CONECT    6    7    8   71
CONECT    7   72
CONECT    8    9    9   73
CONECT    9   10   74
CONECT   10   11   17   75
CONECT   11   12
CONECT   12   13   14   76
CONECT   13   77
CONECT   14   15   78   79
CONECT   15   16   17   80
CONECT   16   81
CONECT   17   18   82
CONECT   18   19   83   84
CONECT   19   20   20   85
CONECT   20   21   86
CONECT   21   22   87   88
CONECT   22   23   89   90
CONECT   23   24   91   92
CONECT   24   25   25   26
CONECT   26   27
CONECT   27   28   93   94
CONECT   28   29   44   95
CONECT   29   30   96   97
CONECT   30   31
CONECT   31   32   32   33   34
CONECT   33   98
CONECT   34   35
CONECT   35   36   99  100
CONECT   36   37   38  101
CONECT   37  102
CONECT   38   39  103  104
CONECT   39   40
CONECT   40   41   41   42   43
CONECT   42  105
CONECT   43  106
CONECT   44   45
CONECT   45   46   46   47
CONECT   47   48  107  108
CONECT   48   49  109  110
CONECT   49   50  111  112
CONECT   50   51  113  114
CONECT   51   52  115  116
CONECT   52   53  117  118
CONECT   53   54  119  120
CONECT   54   55  121  122
CONECT   55   56  123  124
CONECT   56   57  125  126
CONECT   57   58   59  127
CONECT   58  128  129  130
CONECT   59  131  132  133
END

HMDB0275032
     RDKit          3D
PGP(TXB2/i-14:0)
133133  0  0  0  0  0  0  0  0999 V2000
    1.8432   -7.3821    5.1459 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5931   -6.9250    3.9374 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8709   -5.4400    3.9620 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6291   -5.0604    2.7099 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8906   -3.5716    2.7608 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6448   -3.1012    1.5456 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.8734   -3.7390    1.4397 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7977   -1.6108    1.6225 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6487   -0.9733    0.8279 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7480    0.5183    0.9593 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.0893    0.8206    0.8634 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3970    1.8631    0.0361 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7591    2.1919    0.2551 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5147    3.0468    0.3740 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0915    2.6724    0.0256 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.3105    2.9490    1.1676 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0138    1.1896   -0.1869 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5634    0.7004   -0.0993 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6879    1.2284   -1.1287 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6176    1.9485   -0.9087 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
[(2S)-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-[(12-methyltridecanoyl)oxy]propoxy](hydroxy)phosphoryl}oxy)-2-hydroxypropoxy]phosphonate	Generator

Chemical Formula

C₄₀H₇₄O₁₇P₂

Average Molecular Weight

888.963

Monoisotopic Molecular Weight

888.440124919

IUPAC Name

[(2S)-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-[(12-methyltridecanoyl)oxy]propoxy](hydroxy)phosphoryl}oxy)-2-hydroxypropoxy]phosphonic acid

Traditional Name

(2S)-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-[(12-methyltridecanoyl)oxy]propoxy(hydroxy)phosphoryl]oxy}-2-hydroxypropoxyphosphonic acid

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C40H74O17P2/c1-4-5-14-20-32(41)24-25-37-35(36(43)26-40(46)57-37)21-16-12-13-17-22-38(44)52-29-34(30-55-59(50,51)54-28-33(42)27-53-58(47,48)49)56-39(45)23-18-11-9-7-6-8-10-15-19-31(2)3/h12,16,24-25,31-37,40-43,46H,4-11,13-15,17-23,26-30H2,1-3H3,(H,50,51)(H2,47,48,49)/b16-12-,25-24+/t32-,33-,34+,35-,36-,37+,40?/m0/s1

InChI Key

MBSNRAUNLXXEEO-MJDVHPPXSA-N

Chemical Taxonomy

Classification

Not classified

Ontology

Not Available

Not Available

Not Available

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	3.74	ALOGPS
logP	6.43	ChemAxon
logS	-5.4	ALOGPS
pKa (Strongest Acidic)	1.35	ChemAxon
pKa (Strongest Basic)	-2.8	ChemAxon
Physiological Charge	-3	ChemAxon
Hydrogen Acceptor Count	12	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	265.27 Å²	ChemAxon
Rotatable Bond Count	37	ChemAxon
Refractivity	221.03 m³·mol⁻¹	ChemAxon
Polarizability	94.59 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]+	293.543	32859911
AllCCS	[M+H-H2O]+	293.769	32859911
AllCCS	[M+Na]+	293.218	32859911
AllCCS	[M+NH4]+	293.296	32859911
AllCCS	[M-H]-	292.207	32859911
AllCCS	[M+Na-2H]-	298.831	32859911
AllCCS	[M+HCOO]-	306.105	32859911
DeepCCS	[M+H]+	264.569	30932474
DeepCCS	[M-H]-	262.741	30932474
DeepCCS	[M-2H]-	296.773	30932474
DeepCCS	[M+Na]+	271.433	30932474

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
PGP(TXB2/i-14:0)	CCCCC[C@H](O)\C=C\[C@H]1OC(O)C[C@H](O)[C@@H]1C\C=C/CCCC(=O)OC[C@H](COP(O)(=O)OC[C@@H](O)COP(O)(O)=O)OC(=O)CCCCCCCCCCC(C)C	5465.2	Standard polar	33892256
PGP(TXB2/i-14:0)	CCCCC[C@H](O)\C=C\[C@H]1OC(O)C[C@H](O)[C@@H]1C\C=C/CCCC(=O)OC[C@H](COP(O)(=O)OC[C@@H](O)COP(O)(O)=O)OC(=O)CCCCCCCCCCC(C)C	4732.4	Standard non polar	33892256
PGP(TXB2/i-14:0)	CCCCC[C@H](O)\C=C\[C@H]1OC(O)C[C@H](O)[C@@H]1C\C=C/CCCC(=O)OC[C@H](COP(O)(=O)OC[C@@H](O)COP(O)(O)=O)OC(=O)CCCCCCCCCCC(C)C	6129.9	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 - PGP(TXB2/i-14:0) 10V, Positive-QTOF	splash10-00dr-2010008690-2cda068b86dcf731534b	2021-10-19	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - PGP(TXB2/i-14:0) 20V, Positive-QTOF	splash10-00di-9400013510-f06b229ff01f5fa25e30	2021-10-19	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - PGP(TXB2/i-14:0) 40V, Positive-QTOF	splash10-00xr-6218951000-27939adb9f151574e4d9	2021-10-19	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - PGP(TXB2/i-14:0) 10V, Negative-QTOF	splash10-000i-0000000190-32dbd946bee9bc0b7288	2021-10-19	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - PGP(TXB2/i-14:0) 20V, Negative-QTOF	splash10-00or-9032001650-83101635baee5acd1214	2021-10-19	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - PGP(TXB2/i-14:0) 40V, Negative-QTOF	splash10-004i-9031000100-06affd58c3d86ef09f55	2021-10-19	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Hajeyah AA, Griffiths WJ, Wang Y, Finch AJ, O'Donnell VB: The Biosynthesis of Enzymatically Oxidized Lipids. Front Endocrinol (Lausanne). 2020 Nov 19;11:591819. doi: 10.3389/fendo.2020.591819. eCollection 2020. [PubMed:33329396 ]

Showing metabocard for PGP(TXB2/i-14:0) (HMDB0275032)

MOL for HMDB0275032 (PGP(TXB2/i-14:0))

3D MOL for HMDB0275032 (PGP(TXB2/i-14:0))

3D SDF for HMDB0275032 (PGP(TXB2/i-14:0))

3D-SDF for HMDB0275032 (PGP(TXB2/i-14:0))

PDB for HMDB0275032 (PGP(TXB2/i-14:0))

3D PDB for HMDB0275032 (PGP(TXB2/i-14:0))

SMILES for HMDB0275032 (PGP(TXB2/i-14:0))

INCHI for HMDB0275032 (PGP(TXB2/i-14:0))

Structure for HMDB0275032 (PGP(TXB2/i-14:0))

3D Structure for HMDB0275032 (PGP(TXB2/i-14:0))

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

MS/MS Spectra