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Showing metabocard for PG(20:3(5Z,8Z,11Z)-O(14R,15S)/i-24:0) (HMDB0272188)

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Record Information
Version5.0
StatusPredicted
Creation Date2021-09-12 21:04:57 UTC
Update Date2022-11-30 19:58:48 UTC
HMDB IDHMDB0272188
Secondary Accession NumbersNone
Metabolite Identification
Common NamePG(20:3(5Z,8Z,11Z)-O(14R,15S)/i-24:0)
DescriptionPG(20:3(5Z,8Z,11Z)-O(14R,15S)/i-24:0) is an oxidized phosphatidylglycerol (PG). Oxidized phosphatidylglycerols are glycerophospholipids in which a phosphoglycerol moiety occupies a glycerol substitution site and at least one of the fatty acyl chains has undergone oxidation. As all oxidized lipids, oxidized phosphatidylglycerols belong to a group of biomolecules that have a role as signaling molecules. The biosynthesis of oxidized lipids is mediated by several enzymatic families, including cyclooxygenases (COX), lipoxygenases (LOX) and cytochrome P450s (CYP). Non-enzymatically oxidized lipids are produced by uncontrolled oxidation through free radicals and are considered harmful to human health (PMID: 33329396 ). As is the case with diacylglycerols, phosphatidylglycerols can have many different combinations of fatty acids of varying lengths, saturation and degrees of oxidation attached at the C-1 and C-2 positions. PG(20:3(5Z,8Z,11Z)-O(14R,15S)/i-24:0), in particular, consists of one chain of one 14,15-epoxyeicosatrienoyl at the C-1 position and one chain of 22-methyltricosanoyl at the C-2 position. Phospholipids are ubiquitous in nature and are key components of the lipid bilayer of cells, as well as being involved in metabolism and signaling. Similarly to what occurs with phospholipids, the fatty acid distribution at the C-1 and C-2 positions of glycerol within oxidized phospholipids is continually in flux, owing to phospholipid degradation and the continuous phospholipid remodeling that occurs while these molecules are in membranes. Oxidized PGs can be synthesized via three different routes. In one route, the oxidized PG is synthetized de novo following the same mechanisms as for PGs but incorporating oxidized acyl chains (PMID: 33329396 ). An alternative is the transacylation of one of the non-oxidized acyl chains with an oxidized acylCoA (PMID: 33329396 ). The third pathway results from the oxidation of the acyl chain while still attached to the PG backbone, mainly through the action of LOX (PMID: 33329396 ).
Structure
Thumb
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0272188 (PG(20:3(5Z,8Z,11Z)-O(14R,15S)/i-24:0))

PG(20:3(5Z,8Z,11Z)-O(14R,15S)/i-24:0)
  Mrv1652309122123052D          

 64 64  0  0  1  0            999 V2000
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   -0.2447    0.7720    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6571    1.4866    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1679    0.0575    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4699    1.1846    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1844    0.7720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

3D MOL for HMDB0272188 (PG(20:3(5Z,8Z,11Z)-O(14R,15S)/i-24:0))

HMDB0272188
     RDKit          3D
PG(20:3(5Z,8Z,11Z)-O(14R,15S)/i-24:0)
153153  0  0  0  0  0  0  0  0999 V2000
   -2.2687   11.8623   -0.7037 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3592   11.1266    0.0068 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7682   10.2410    1.0790 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8506    9.4641    1.8288 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1324    8.6342    2.8514 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0818    7.7778    3.6885 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3220    7.0119    4.6378 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9991    6.3582    3.5271 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0665    5.3640    3.9481 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6800    3.9834    3.6376 C   0  0  0  0  0  0  0  0  0  0  0  0
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Download

3D SDF for HMDB0272188 (PG(20:3(5Z,8Z,11Z)-O(14R,15S)/i-24:0))

PG(20:3(5Z,8Z,11Z)-O(14R,15S)/i-24:0)
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M  END
> <DATABASE_ID>
HMDB0272188

> <DATABASE_NAME>
hmdb

> <SMILES>
[H][C@](O)(CO)COP(O)(=O)OC[C@@]([H])(COC(=O)CCC\C=C/C\C=C/C\C=C/CC1OC1CCCCC)OC(=O)CCCCCCCCCCCCCCCCCCCCC(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C50H91O11P/c1-4-5-30-36-47-48(61-47)37-32-27-23-19-16-17-20-24-28-33-38-49(53)57-42-46(43-59-62(55,56)58-41-45(52)40-51)60-50(54)39-34-29-25-21-15-13-11-9-7-6-8-10-12-14-18-22-26-31-35-44(2)3/h16,19-20,24,27,32,44-48,51-52H,4-15,17-18,21-23,25-26,28-31,33-43H2,1-3H3,(H,55,56)/b19-16-,24-20-,32-27-/t45-,46+,47?,48?/m0/s1

> <INCHI_KEY>
XGXHKWNGYXVKTO-ZSAJELRRSA-N

> <FORMULA>
C50H91O11P

> <MOLECULAR_WEIGHT>
899.241

> <EXACT_MASS>
898.629900748

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
153

> <JCHEM_AVERAGE_POLARIZABILITY>
109.58223250981172

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(2S)-2,3-dihydroxypropoxy][(2R)-2-[(22-methyltricosanoyl)oxy]-3-{[(5Z,8Z,11Z)-13-(3-pentyloxiran-2-yl)trideca-5,8,11-trienoyl]oxy}propoxy]phosphinic acid

> <ALOGPS_LOGP>
9.13

> <JCHEM_LOGP>
13.728642398999998

> <ALOGPS_LOGS>
-7.17

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
13.641245576372423

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8907741256760997

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9689647678483633

> <JCHEM_POLAR_SURFACE_AREA>
161.35000000000002

> <JCHEM_REFRACTIVITY>
253.33920000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
47

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.13e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2,3-dihydroxypropoxy((2R)-2-[(22-methyltricosanoyl)oxy]-3-{[(5Z,8Z,11Z)-13-(3-pentyloxiran-2-yl)trideca-5,8,11-trienoyl]oxy}propoxy)phosphinic acid

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0272188 (PG(20:3(5Z,8Z,11Z)-O(14R,15S)/i-24:0))

HMDB0272188
     RDKit          3D
PG(20:3(5Z,8Z,11Z)-O(14R,15S)/i-24:0)
153153  0  0  0  0  0  0  0  0999 V2000
   -2.2687   11.8623   -0.7037 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3592   11.1266    0.0068 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7682   10.2410    1.0790 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8506    9.4641    1.8288 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1324    8.6342    2.8514 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0818    7.7778    3.6885 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3220    7.0119    4.6378 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9991    6.3582    3.5271 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0665    5.3640    3.9481 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6800    3.9834    3.6376 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5518    3.0389    4.5787 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7550    3.1803    5.9857 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6597    2.9364    6.9061 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4270    2.6590    6.6253 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7625    2.5182    5.3346 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2797    1.1216    5.1695 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0281    0.7935    5.0157 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0670    1.7270    4.9856 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8680    1.7405    3.6904 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4680    0.4147    3.3701 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2777    0.4684    2.1027 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6420   -0.6203    1.5949 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6358    1.6359    1.4839 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3907    1.7399    0.2976 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6795    1.1111   -0.9068 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6507    1.1502   -2.0573 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0795    0.5459   -3.1515 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1104    0.5474   -4.4910 P   0  0  0  0  0  5  0  0  0  0  0  0
    6.1240   -0.5437   -4.3994 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8710    2.0799   -4.5344 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1708    0.4553   -5.8834 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9126   -0.0568   -5.6823 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2114   -0.0717   -7.0257 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9452   -0.8701   -7.8904 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7955   -0.5387   -6.9478 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0508    0.2579   -6.0881 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4711    1.7623   -1.1649 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1972    1.1278   -0.9045 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3388    0.0124   -0.4465 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0072    1.8290   -1.1876 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3206    1.7499   -0.6412 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2839    0.6778   -0.5673 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3141   -0.5184    0.2286 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2500   -1.5325    0.1957 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6435   -2.7444    1.0744 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5428   -3.7657    1.0213 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7767   -3.2668    1.5205 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8871   -4.2652    1.4975 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1786   -4.7886    0.0735 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5378   -3.6928   -0.8302 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9655   -4.0452   -2.1873 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0848   -4.8264   -3.0615 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8100   -6.2568   -2.7523 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8641   -6.8024   -3.8247 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.3200   -7.3729    1.7461 C   0  0  0  0  0  0  0  0  0  0  0  0
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 46 47  1  0
 47 48  1  0
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 49 50  1  0
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 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
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 59 60  1  0
 60 61  1  0
 60 62  1  0
  8  6  1  0
  1 63  1  0
  1 64  1  0
  1 65  1  0
  2 66  1  0
  2 67  1  0
  3 68  1  0
  3 69  1  0
  4 70  1  0
  4 71  1  0
  5 72  1  0
  5 73  1  0
  6 74  1  0
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 24 94  1  0
 24 95  1  0
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 26 97  1  0
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 30 99  1  0
 32100  1  0
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 62151  1  0
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 62153  1  0
M  END
Download

PDB for HMDB0272188 (PG(20:3(5Z,8Z,11Z)-O(14R,15S)/i-24:0))

HEADER    PROTEIN                                 12-SEP-21   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: PG(20:3(5Z,8Z,11Z)-O(14R,15S)/i-24:0)             
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   12-SEP-21         0                                  
HETATM    1  O   UNK     0      -7.097   0.673   0.000  0.00  0.00           O+0
HETATM    2  O   UNK     0      -1.790   0.671   0.000  0.00  0.00           O+0
HETATM    3  P   UNK     0      -0.457   1.441   0.000  0.00  0.00           P+0
HETATM    4  O   UNK     0      -1.227   2.775   0.000  0.00  0.00           O+0
HETATM    5  O   UNK     0       0.313   0.107   0.000  0.00  0.00           O+0
HETATM    6  O   UNK     0       0.877   2.211   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0       2.211   1.441   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       3.545   2.211   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.878   1.441   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       6.138   2.284   0.000  0.00  0.00           O+0
HETATM   11  H   UNK     0       4.315   3.545   0.000  0.00  0.00           H+0
HETATM   12  O   UNK     0       2.775   3.545   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0      -5.781   1.440   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -4.447   0.670   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -3.113   1.440   0.000  0.00  0.00           C+0
HETATM   16  H   UNK     0      -3.677  -0.663   0.000  0.00  0.00           H+0
HETATM   17  O   UNK     0      -5.217  -0.663   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0      -8.423   1.436   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      -8.423   2.876   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0      -9.756   0.665   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0     -11.089   1.436   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0     -12.422   0.665   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0     -13.755   1.436   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0     -15.295   1.436   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0     -16.628   0.665   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0     -17.961   1.436   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0     -19.501   1.436   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0     -20.834   0.665   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0     -22.167   1.436   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0     -23.707   1.436   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0     -25.040   0.665   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0     -26.373   1.436   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0     -26.373   2.876   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0     -27.706   0.665   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0     -29.039   1.436   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0     -30.372   0.665   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0     -31.705   1.436   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0     -33.038   0.665   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0     -34.371   1.436   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      -6.551  -1.433   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0      -6.551  -2.873   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0      -7.884  -0.662   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      -9.217  -1.433   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0     -10.550  -0.662   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0     -11.883  -1.433   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0     -13.216  -0.662   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0     -14.549  -1.433   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0     -15.882  -0.662   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0     -17.215  -1.433   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0     -18.548  -0.662   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0     -19.881  -1.433   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0     -21.214  -0.662   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0     -22.547  -1.433   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0     -23.880  -0.662   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0     -25.213  -1.433   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0     -26.546  -0.662   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0     -27.879  -1.433   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0     -29.212  -0.662   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0     -30.545  -1.433   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0     -31.878  -0.662   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0     -33.211  -1.433   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0     -34.544  -0.662   0.000  0.00  0.00           C+0
HETATM   63  C   UNK     0     -35.877  -1.433   0.000  0.00  0.00           C+0
HETATM   64  C   UNK     0     -35.877   0.106   0.000  0.00  0.00           C+0
CONECT    1   18   13                                                       
CONECT    2   15    3                                                       
CONECT    3    2    4    5    6                                             
CONECT    4    3                                                            
CONECT    5    3                                                            
CONECT    6    3    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7   12   11    9                                             
CONECT    9    8   10                                                       
CONECT   10    9                                                            
CONECT   11    8                                                            
CONECT   12    8                                                            
CONECT   13    1   14                                                       
CONECT   14   13   16   17   15                                             
CONECT   15    2   14                                                       
CONECT   16   14                                                            
CONECT   17   14   40                                                       
CONECT   18    1   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   33   34                                                  
CONECT   33   32   34                                                       
CONECT   34   32   33   35                                                  
CONECT   35   34   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   39                                                       
CONECT   39   38                                                            
CONECT   40   17   41   42                                                  
CONECT   41   40                                                            
CONECT   42   40   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   58                                                       
CONECT   58   57   59                                                       
CONECT   59   58   60                                                       
CONECT   60   59   61                                                       
CONECT   61   60   62                                                       
CONECT   62   61   63   64                                                  
CONECT   63   62                                                            
CONECT   64   62                                                            
MASTER        0    0    0    0    0    0    0    0   64    0  128    0
END
Download

3D PDB for HMDB0272188 (PG(20:3(5Z,8Z,11Z)-O(14R,15S)/i-24:0))

COMPND    HMDB0272188
HETATM    1  C1  UNL     1      -2.269  11.862  -0.704  1.00  0.00           C  
HETATM    2  C2  UNL     1      -3.359  11.127   0.007  1.00  0.00           C  
HETATM    3  C3  UNL     1      -2.768  10.241   1.079  1.00  0.00           C  
HETATM    4  C4  UNL     1      -3.851   9.464   1.829  1.00  0.00           C  
HETATM    5  C5  UNL     1      -3.132   8.634   2.851  1.00  0.00           C  
HETATM    6  C6  UNL     1      -4.082   7.778   3.689  1.00  0.00           C  
HETATM    7  O1  UNL     1      -3.322   7.012   4.638  1.00  0.00           O  
HETATM    8  C7  UNL     1      -3.999   6.358   3.527  1.00  0.00           C  
HETATM    9  C8  UNL     1      -5.066   5.364   3.948  1.00  0.00           C  
HETATM   10  C9  UNL     1      -4.680   3.983   3.638  1.00  0.00           C  
HETATM   11  C10 UNL     1      -4.552   3.039   4.579  1.00  0.00           C  
HETATM   12  C11 UNL     1      -4.755   3.180   5.986  1.00  0.00           C  
HETATM   13  C12 UNL     1      -3.660   2.936   6.906  1.00  0.00           C  
HETATM   14  C13 UNL     1      -2.427   2.659   6.625  1.00  0.00           C  
HETATM   15  C14 UNL     1      -1.763   2.518   5.335  1.00  0.00           C  
HETATM   16  C15 UNL     1      -1.280   1.122   5.169  1.00  0.00           C  
HETATM   17  C16 UNL     1      -0.028   0.793   5.016  1.00  0.00           C  
HETATM   18  C17 UNL     1       1.067   1.727   4.986  1.00  0.00           C  
HETATM   19  C18 UNL     1       1.868   1.740   3.690  1.00  0.00           C  
HETATM   20  C19 UNL     1       2.468   0.415   3.370  1.00  0.00           C  
HETATM   21  C20 UNL     1       3.278   0.468   2.103  1.00  0.00           C  
HETATM   22  O2  UNL     1       3.642  -0.620   1.595  1.00  0.00           O  
HETATM   23  O3  UNL     1       3.636   1.636   1.484  1.00  0.00           O  
HETATM   24  C21 UNL     1       4.391   1.740   0.298  1.00  0.00           C  
HETATM   25  C22 UNL     1       3.680   1.111  -0.907  1.00  0.00           C  
HETATM   26  C23 UNL     1       4.651   1.150  -2.057  1.00  0.00           C  
HETATM   27  O4  UNL     1       4.079   0.546  -3.151  1.00  0.00           O  
HETATM   28  P1  UNL     1       5.110   0.547  -4.491  1.00  0.00           P  
HETATM   29  O5  UNL     1       6.124  -0.544  -4.399  1.00  0.00           O  
HETATM   30  O6  UNL     1       5.871   2.080  -4.534  1.00  0.00           O  
HETATM   31  O7  UNL     1       4.171   0.455  -5.883  1.00  0.00           O  
HETATM   32  C24 UNL     1       2.913  -0.057  -5.682  1.00  0.00           C  
HETATM   33  C25 UNL     1       2.211  -0.072  -7.026  1.00  0.00           C  
HETATM   34  O8  UNL     1       2.945  -0.870  -7.890  1.00  0.00           O  
HETATM   35  C26 UNL     1       0.796  -0.539  -6.948  1.00  0.00           C  
HETATM   36  O9  UNL     1       0.051   0.258  -6.088  1.00  0.00           O  
HETATM   37  O10 UNL     1       2.471   1.762  -1.165  1.00  0.00           O  
HETATM   38  C27 UNL     1       1.197   1.128  -0.905  1.00  0.00           C  
HETATM   39  O11 UNL     1       1.339   0.012  -0.446  1.00  0.00           O  
HETATM   40  C28 UNL     1      -0.007   1.829  -1.188  1.00  0.00           C  
HETATM   41  C29 UNL     1      -1.321   1.750  -0.641  1.00  0.00           C  
HETATM   42  C30 UNL     1      -2.284   0.678  -0.567  1.00  0.00           C  
HETATM   43  C31 UNL     1      -2.314  -0.518   0.229  1.00  0.00           C  
HETATM   44  C32 UNL     1      -1.250  -1.533   0.196  1.00  0.00           C  
HETATM   45  C33 UNL     1      -1.644  -2.744   1.074  1.00  0.00           C  
HETATM   46  C34 UNL     1      -0.543  -3.766   1.021  1.00  0.00           C  
HETATM   47  C35 UNL     1       0.777  -3.267   1.520  1.00  0.00           C  
HETATM   48  C36 UNL     1       1.887  -4.265   1.497  1.00  0.00           C  
HETATM   49  C37 UNL     1       2.179  -4.789   0.074  1.00  0.00           C  
HETATM   50  C38 UNL     1       2.538  -3.693  -0.830  1.00  0.00           C  
HETATM   51  C39 UNL     1       2.965  -4.045  -2.187  1.00  0.00           C  
HETATM   52  C40 UNL     1       2.085  -4.826  -3.062  1.00  0.00           C  
HETATM   53  C41 UNL     1       1.810  -6.257  -2.752  1.00  0.00           C  
HETATM   54  C42 UNL     1       0.864  -6.802  -3.825  1.00  0.00           C  
HETATM   55  C43 UNL     1       0.538  -8.237  -3.613  1.00  0.00           C  
HETATM   56  C44 UNL     1      -0.151  -8.543  -2.298  1.00  0.00           C  
HETATM   57  C45 UNL     1      -1.461  -7.820  -2.172  1.00  0.00           C  
HETATM   58  C46 UNL     1      -2.126  -8.185  -0.879  1.00  0.00           C  
HETATM   59  C47 UNL     1      -1.313  -7.825   0.316  1.00  0.00           C  
HETATM   60  C48 UNL     1      -2.039  -8.201   1.615  1.00  0.00           C  
HETATM   61  C49 UNL     1      -1.120  -7.785   2.743  1.00  0.00           C  
HETATM   62  C50 UNL     1      -3.320  -7.373   1.746  1.00  0.00           C  
HETATM   63  H1  UNL     1      -2.624  12.821  -1.142  1.00  0.00           H  
HETATM   64  H2  UNL     1      -1.791  11.268  -1.508  1.00  0.00           H  
HETATM   65  H3  UNL     1      -1.461  12.138   0.030  1.00  0.00           H  
HETATM   66  H4  UNL     1      -4.110  11.833   0.412  1.00  0.00           H  
HETATM   67  H5  UNL     1      -3.925  10.444  -0.676  1.00  0.00           H  
HETATM   68  H6  UNL     1      -2.243  10.891   1.797  1.00  0.00           H  
HETATM   69  H7  UNL     1      -2.058   9.553   0.594  1.00  0.00           H  
HETATM   70  H8  UNL     1      -4.400   8.794   1.130  1.00  0.00           H  
HETATM   71  H9  UNL     1      -4.527  10.165   2.341  1.00  0.00           H  
HETATM   72  H10 UNL     1      -2.651   9.357   3.571  1.00  0.00           H  
HETATM   73  H11 UNL     1      -2.322   8.033   2.444  1.00  0.00           H  
HETATM   74  H12 UNL     1      -4.921   8.291   4.179  1.00  0.00           H  
HETATM   75  H13 UNL     1      -3.303   5.929   2.773  1.00  0.00           H  
HETATM   76  H14 UNL     1      -5.460   5.552   4.942  1.00  0.00           H  
HETATM   77  H15 UNL     1      -5.937   5.590   3.251  1.00  0.00           H  
HETATM   78  H16 UNL     1      -4.472   3.647   2.607  1.00  0.00           H  
HETATM   79  H17 UNL     1      -4.287   2.008   4.217  1.00  0.00           H  
HETATM   80  H18 UNL     1      -5.643   2.498   6.325  1.00  0.00           H  
HETATM   81  H19 UNL     1      -5.184   4.185   6.292  1.00  0.00           H  
HETATM   82  H20 UNL     1      -3.935   2.997   7.996  1.00  0.00           H  
HETATM   83  H21 UNL     1      -1.769   2.502   7.531  1.00  0.00           H  
HETATM   84  H22 UNL     1      -0.827   3.210   5.415  1.00  0.00           H  
HETATM   85  H23 UNL     1      -2.261   2.929   4.489  1.00  0.00           H  
HETATM   86  H24 UNL     1      -2.061   0.326   5.185  1.00  0.00           H  
HETATM   87  H25 UNL     1       0.205  -0.277   4.901  1.00  0.00           H  
HETATM   88  H26 UNL     1       0.890   2.769   5.246  1.00  0.00           H  
HETATM   89  H27 UNL     1       1.790   1.377   5.821  1.00  0.00           H  
HETATM   90  H28 UNL     1       1.245   2.046   2.833  1.00  0.00           H  
HETATM   91  H29 UNL     1       2.657   2.507   3.805  1.00  0.00           H  
HETATM   92  H30 UNL     1       1.764  -0.411   3.322  1.00  0.00           H  
HETATM   93  H31 UNL     1       3.229   0.146   4.162  1.00  0.00           H  
HETATM   94  H32 UNL     1       4.607   2.779   0.058  1.00  0.00           H  
HETATM   95  H33 UNL     1       5.365   1.188   0.374  1.00  0.00           H  
HETATM   96  H34 UNL     1       3.451   0.079  -0.580  1.00  0.00           H  
HETATM   97  H35 UNL     1       4.769   2.241  -2.318  1.00  0.00           H  
HETATM   98  H36 UNL     1       5.641   0.745  -1.786  1.00  0.00           H  
HETATM   99  H37 UNL     1       5.208   2.792  -4.694  1.00  0.00           H  
HETATM  100  H38 UNL     1       2.297   0.520  -4.975  1.00  0.00           H  
HETATM  101  H39 UNL     1       3.021  -1.105  -5.333  1.00  0.00           H  
HETATM  102  H40 UNL     1       2.210   0.963  -7.459  1.00  0.00           H  
HETATM  103  H41 UNL     1       3.248  -0.377  -8.683  1.00  0.00           H  
HETATM  104  H42 UNL     1       0.352  -0.474  -7.954  1.00  0.00           H  
HETATM  105  H43 UNL     1       0.703  -1.579  -6.614  1.00  0.00           H  
HETATM  106  H44 UNL     1       0.001  -0.159  -5.190  1.00  0.00           H  
HETATM  107  H45 UNL     1       0.308   2.960  -1.306  1.00  0.00           H  
HETATM  108  H46 UNL     1      -0.155   1.643  -2.357  1.00  0.00           H  
HETATM  109  H47 UNL     1      -1.321   2.303   0.418  1.00  0.00           H  
HETATM  110  H48 UNL     1      -1.911   2.634  -1.186  1.00  0.00           H  
HETATM  111  H49 UNL     1      -3.364   1.158  -0.382  1.00  0.00           H  
HETATM  112  H50 UNL     1      -2.537   0.314  -1.669  1.00  0.00           H  
HETATM  113  H51 UNL     1      -2.369  -0.171   1.341  1.00  0.00           H  
HETATM  114  H52 UNL     1      -3.340  -1.050   0.165  1.00  0.00           H  
HETATM  115  H53 UNL     1      -0.930  -1.899  -0.756  1.00  0.00           H  
HETATM  116  H54 UNL     1      -0.396  -1.088   0.791  1.00  0.00           H  
HETATM  117  H55 UNL     1      -1.777  -2.432   2.118  1.00  0.00           H  
HETATM  118  H56 UNL     1      -2.561  -3.142   0.637  1.00  0.00           H  
HETATM  119  H57 UNL     1      -0.849  -4.691   1.552  1.00  0.00           H  
HETATM  120  H58 UNL     1      -0.460  -4.084  -0.061  1.00  0.00           H  
HETATM  121  H59 UNL     1       1.069  -2.379   0.913  1.00  0.00           H  
HETATM  122  H60 UNL     1       0.630  -2.997   2.598  1.00  0.00           H  
HETATM  123  H61 UNL     1       2.787  -3.789   1.879  1.00  0.00           H  
HETATM  124  H62 UNL     1       1.591  -5.150   2.083  1.00  0.00           H  
HETATM  125  H63 UNL     1       2.946  -5.541   0.159  1.00  0.00           H  
HETATM  126  H64 UNL     1       1.182  -5.206  -0.220  1.00  0.00           H  
HETATM  127  H65 UNL     1       1.622  -3.026  -0.936  1.00  0.00           H  
HETATM  128  H66 UNL     1       3.349  -3.041  -0.367  1.00  0.00           H  
HETATM  129  H67 UNL     1       3.986  -4.590  -2.060  1.00  0.00           H  
HETATM  130  H68 UNL     1       3.351  -3.107  -2.742  1.00  0.00           H  
HETATM  131  H69 UNL     1       2.515  -4.725  -4.117  1.00  0.00           H  
HETATM  132  H70 UNL     1       1.086  -4.287  -3.193  1.00  0.00           H  
HETATM  133  H71 UNL     1       1.520  -6.511  -1.771  1.00  0.00           H  
HETATM  134  H72 UNL     1       2.812  -6.801  -2.913  1.00  0.00           H  
HETATM  135  H73 UNL     1      -0.041  -6.169  -3.910  1.00  0.00           H  
HETATM  136  H74 UNL     1       1.410  -6.717  -4.785  1.00  0.00           H  
HETATM  137  H75 UNL     1       1.428  -8.867  -3.767  1.00  0.00           H  
HETATM  138  H76 UNL     1      -0.195  -8.520  -4.420  1.00  0.00           H  
HETATM  139  H77 UNL     1      -0.325  -9.626  -2.229  1.00  0.00           H  
HETATM  140  H78 UNL     1       0.485  -8.241  -1.436  1.00  0.00           H  
HETATM  141  H79 UNL     1      -1.203  -6.720  -2.137  1.00  0.00           H  
HETATM  142  H80 UNL     1      -2.098  -8.041  -3.053  1.00  0.00           H  
HETATM  143  H81 UNL     1      -3.132  -7.689  -0.777  1.00  0.00           H  
HETATM  144  H82 UNL     1      -2.321  -9.285  -0.849  1.00  0.00           H  
HETATM  145  H83 UNL     1      -0.391  -8.445   0.328  1.00  0.00           H  
HETATM  146  H84 UNL     1      -1.042  -6.765   0.379  1.00  0.00           H  
HETATM  147  H85 UNL     1      -2.295  -9.262   1.647  1.00  0.00           H  
HETATM  148  H86 UNL     1      -0.057  -7.726   2.398  1.00  0.00           H  
HETATM  149  H87 UNL     1      -1.395  -6.768   3.078  1.00  0.00           H  
HETATM  150  H88 UNL     1      -1.196  -8.460   3.633  1.00  0.00           H  
HETATM  151  H89 UNL     1      -3.125  -6.366   1.301  1.00  0.00           H  
HETATM  152  H90 UNL     1      -3.501  -7.223   2.825  1.00  0.00           H  
HETATM  153  H91 UNL     1      -4.177  -7.874   1.288  1.00  0.00           H  
CONECT    1    2   63   64   65
CONECT    2    3   66   67
CONECT    3    4   68   69
CONECT    4    5   70   71
CONECT    5    6   72   73
CONECT    6    7    8   74
CONECT    7    8
CONECT    8    9   75
CONECT    9   10   76   77
CONECT   10   11   11   78
CONECT   11   12   79
CONECT   12   13   80   81
CONECT   13   14   14   82
CONECT   14   15   83
CONECT   15   16   84   85
CONECT   16   17   17   86
CONECT   17   18   87
CONECT   18   19   88   89
CONECT   19   20   90   91
CONECT   20   21   92   93
CONECT   21   22   22   23
CONECT   23   24
CONECT   24   25   94   95
CONECT   25   26   37   96
CONECT   26   27   97   98
CONECT   27   28
CONECT   28   29   29   30   31
CONECT   30   99
CONECT   31   32
CONECT   32   33  100  101
CONECT   33   34   35  102
CONECT   34  103
CONECT   35   36  104  105
CONECT   36  106
CONECT   37   38
CONECT   38   39   39   40
CONECT   40   41  107  108
CONECT   41   42  109  110
CONECT   42   43  111  112
CONECT   43   44  113  114
CONECT   44   45  115  116
CONECT   45   46  117  118
CONECT   46   47  119  120
CONECT   47   48  121  122
CONECT   48   49  123  124
CONECT   49   50  125  126
CONECT   50   51  127  128
CONECT   51   52  129  130
CONECT   52   53  131  132
CONECT   53   54  133  134
CONECT   54   55  135  136
CONECT   55   56  137  138
CONECT   56   57  139  140
CONECT   57   58  141  142
CONECT   58   59  143  144
CONECT   59   60  145  146
CONECT   60   61   62  147
CONECT   61  148  149  150
CONECT   62  151  152  153
END
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SMILES for HMDB0272188 (PG(20:3(5Z,8Z,11Z)-O(14R,15S)/i-24:0))

[H][C@](O)(CO)COP(O)(=O)OC[C@@]([H])(COC(=O)CCC\C=C/C\C=C/C\C=C/CC1OC1CCCCC)OC(=O)CCCCCCCCCCCCCCCCCCCCC(C)C
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INCHI for HMDB0272188 (PG(20:3(5Z,8Z,11Z)-O(14R,15S)/i-24:0))

InChI=1S/C50H91O11P/c1-4-5-30-36-47-48(61-47)37-32-27-23-19-16-17-20-24-28-33-38-49(53)57-42-46(43-59-62(55,56)58-41-45(52)40-51)60-50(54)39-34-29-25-21-15-13-11-9-7-6-8-10-12-14-18-22-26-31-35-44(2)3/h16,19-20,24,27,32,44-48,51-52H,4-15,17-18,21-23,25-26,28-31,33-43H2,1-3H3,(H,55,56)/b19-16-,24-20-,32-27-/t45-,46+,47?,48?/m0/s1
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View in JSmolView Stereo Labels
Synonyms
ValueSource
[(2S)-2,3-Dihydroxypropoxy][(2R)-2-[(22-methyltricosanoyl)oxy]-3-{[(5Z,8Z,11Z)-13-(3-pentyloxiran-2-yl)trideca-5,8,11-trienoyl]oxy}propoxy]phosphinateGenerator
Chemical FormulaC50H91O11P
Average Molecular Weight899.241
Monoisotopic Molecular Weight898.629900748
IUPAC Name[(2S)-2,3-dihydroxypropoxy][(2R)-2-[(22-methyltricosanoyl)oxy]-3-{[(5Z,8Z,11Z)-13-(3-pentyloxiran-2-yl)trideca-5,8,11-trienoyl]oxy}propoxy]phosphinic acid
Traditional Name(2S)-2,3-dihydroxypropoxy((2R)-2-[(22-methyltricosanoyl)oxy]-3-{[(5Z,8Z,11Z)-13-(3-pentyloxiran-2-yl)trideca-5,8,11-trienoyl]oxy}propoxy)phosphinic acid
CAS Registry NumberNot Available
SMILES
[H][C@](O)(CO)COP(O)(=O)OC[C@@]([H])(COC(=O)CCC\C=C/C\C=C/C\C=C/CC1OC1CCCCC)OC(=O)CCCCCCCCCCCCCCCCCCCCC(C)C
InChI Identifier
InChI=1S/C50H91O11P/c1-4-5-30-36-47-48(61-47)37-32-27-23-19-16-17-20-24-28-33-38-49(53)57-42-46(43-59-62(55,56)58-41-45(52)40-51)60-50(54)39-34-29-25-21-15-13-11-9-7-6-8-10-12-14-18-22-26-31-35-44(2)3/h16,19-20,24,27,32,44-48,51-52H,4-15,17-18,21-23,25-26,28-31,33-43H2,1-3H3,(H,55,56)/b19-16-,24-20-,32-27-/t45-,46+,47?,48?/m0/s1
InChI KeyXGXHKWNGYXVKTO-ZSAJELRRSA-N
Chemical Taxonomy
ClassificationNot classified
Ontology
Physiological effectNot Available
DispositionNot Available
ProcessNot Available
RoleNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
logP9.13ALOGPS
logP13.73ChemAxon
logS-7.2ALOGPS
pKa (Strongest Acidic)1.89ChemAxon
pKa (Strongest Basic)-3ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count7ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area161.35 ŲChemAxon
Rotatable Bond Count47ChemAxon
Refractivity253.34 m³·mol⁻¹ChemAxon
Polarizability109.58 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
AllCCS[M+H]+307.77732859911
AllCCS[M+H-H2O]+307.91732859911
AllCCS[M+Na]+307.56832859911
AllCCS[M+NH4]+307.61932859911
AllCCS[M-H]-299.232859911
AllCCS[M+Na-2H]-306.19832859911
AllCCS[M+HCOO]-313.83332859911
DeepCCS[M+H]+299.45930932474
DeepCCS[M-H]-297.56430932474
DeepCCS[M-2H]-330.80430932474
DeepCCS[M+Na]+305.34430932474

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
PG(20:3(5Z,8Z,11Z)-O(14R,15S)/i-24:0)[H][C@](O)(CO)COP(O)(=O)OC[C@@]([H])(COC(=O)CCC\C=C/C\C=C/C\C=C/CC1OC1CCCCC)OC(=O)CCCCCCCCCCCCCCCCCCCCC(C)C5498.1Standard polar33892256
PG(20:3(5Z,8Z,11Z)-O(14R,15S)/i-24:0)[H][C@](O)(CO)COP(O)(=O)OC[C@@]([H])(COC(=O)CCC\C=C/C\C=C/C\C=C/CC1OC1CCCCC)OC(=O)CCCCCCCCCCCCCCCCCCCCC(C)C5448.4Standard non polar33892256
PG(20:3(5Z,8Z,11Z)-O(14R,15S)/i-24:0)[H][C@](O)(CO)COP(O)(=O)OC[C@@]([H])(COC(=O)CCC\C=C/C\C=C/C\C=C/CC1OC1CCCCC)OC(=O)CCCCCCCCCCCCCCCCCCCCC(C)C6108.1Semi standard non polar33892256
Spectra

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - PG(20:3(5Z,8Z,11Z)-O(14R,15S)/i-24:0) 10V, Negative-QTOFsplash10-0002-0000000090-a98d013390232f8df4de2021-09-28Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - PG(20:3(5Z,8Z,11Z)-O(14R,15S)/i-24:0) 20V, Negative-QTOFsplash10-014j-0009030040-5568082824d4b98ddf8d2021-09-28Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - PG(20:3(5Z,8Z,11Z)-O(14R,15S)/i-24:0) 40V, Negative-QTOFsplash10-014j-0109030040-af8d315cfaf8eae6b8032021-09-28Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem CompoundNot Available
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. 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 ]