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Showing metabocard for PG(i-22:0/PGD1) (HMDB0272181)

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Record Information
Version5.0
StatusPredicted
Creation Date2021-09-12 21:04:06 UTC
Update Date2022-11-30 19:58:48 UTC
HMDB IDHMDB0272181
Secondary Accession NumbersNone
Metabolite Identification
Common NamePG(i-22:0/PGD1)
DescriptionPG(i-22:0/PGD1) is an oxidized phosphatidylglycerol (PG). Oxidized phosphatidylglycerols are glycerophospholipids in which a phosphoglycerol moiety occupies a glycerol substitution site and at least one of the fatty acyl chains has undergone oxidation. As all oxidized lipids, oxidized phosphatidylglycerols belong to a group of biomolecules that have a role as signaling molecules. The biosynthesis of oxidized lipids is mediated by several enzymatic families, including cyclooxygenases (COX), lipoxygenases (LOX) and cytochrome P450s (CYP). Non-enzymatically oxidized lipids are produced by uncontrolled oxidation through free radicals and are considered harmful to human health (PMID: 33329396 ). As is the case with diacylglycerols, phosphatidylglycerols can have many different combinations of fatty acids of varying lengths, saturation and degrees of oxidation attached at the C-1 and C-2 positions. PG(i-22:0/PGD1), in particular, consists of one chain of one 20-methylheneicosanoyl at the C-1 position and one chain of Prostaglandin D1 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 HMDB0272181 (PG(i-22:0/PGD1))


  Mrv1652309122123042D          

 62 62  0  0  1  0            999 V2000
   13.0160  -27.3678    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.0160  -26.5428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3015  -26.1303    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.5870  -26.5428    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3015  -25.3053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5870  -24.8928    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5870  -24.0678    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   10.7620  -24.0678    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.4120  -24.0678    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 60 61  1  0  0  0  0
 61 62  1  0  0  0  0
M  END
Download

3D MOL for HMDB0272181 (PG(i-22:0/PGD1))

HMDB0272181
     RDKit          3D
PG(i-22:0/PGD1)
151151  0  0  0  0  0  0  0  0999 V2000
  -16.0160   -4.2832   -0.6585 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.0912   -3.5268    0.2834 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.3938   -4.5600    1.1408 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.4621   -3.9006    2.1199 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4116   -3.1000    1.3838 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5655   -3.9394    0.4759 C   0  0  2  0  0  0  0  0  0  0  0  0
  -10.9299   -4.8918    1.2887 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5120   -3.1281   -0.1696 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4000   -1.8383    0.1099 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3371   -1.0410   -0.5506 C   0  0  1  0  0  0  0  0  0  0  0  0
   -9.8999    0.2007   -1.1635 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2223    0.3014   -2.3201 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9825    1.2483   -0.1064 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3138    0.6119    1.0968 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.6692    1.5188    1.9166 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.2488    0.1391   -0.2326 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1873    0.7908    0.5628 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4514   -0.0399    1.5418 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6956   -1.2064    0.9770 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6940   -0.6991   -0.0194 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8375   -1.7942   -0.6234 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8879   -1.2515   -1.6212 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.8276    4.2202   -2.4216 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6583    5.5284   -2.8611 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9109    5.9682   -3.5867 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2101    5.1940   -4.6850 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7883    7.4302   -3.9811 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7819    7.5921   -4.9217 O   0  0  0  0  0  0  0  0  0  0  0  0
  -16.7422   -3.5783   -1.1126 H   0  0  0  0  0  0  0  0  0  0  0  0
  -16.4781   -5.0810   -0.0687 H   0  0  0  0  0  0  0  0  0  0  0  0
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  -14.3169   -2.9933   -0.3308 H   0  0  0  0  0  0  0  0  0  0  0  0
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  -13.8417   -5.2544    0.4827 H   0  0  0  0  0  0  0  0  0  0  0  0
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  -12.9700   -4.6707    2.7610 H   0  0  0  0  0  0  0  0  0  0  0  0
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  -11.7879   -2.6151    2.1849 H   0  0  0  0  0  0  0  0  0  0  0  0
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  -10.1295   -5.2612    0.8456 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -9.4676    2.1796   -0.4123 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0745    0.0957    1.7394 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0344    2.4423    1.7714 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1736   -1.1790    1.2800 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6854    0.9281   -0.9088 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8036   -0.6057   -0.9551 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5552    1.7037    1.0870 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4131    1.1883   -0.1734 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

3D SDF for HMDB0272181 (PG(i-22:0/PGD1))


  Mrv1652309122123042D          

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M  END
> <DATABASE_ID>
HMDB0272181

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C48H89O13P/c1-4-5-22-28-40(50)32-33-44-43(45(52)34-46(44)53)29-24-20-21-26-31-48(55)61-42(38-60-62(56,57)59-36-41(51)35-49)37-58-47(54)30-25-19-17-15-13-11-9-7-6-8-10-12-14-16-18-23-27-39(2)3/h32-33,39-45,49-52H,4-31,34-38H2,1-3H3,(H,56,57)/b33-32+/t40-,41-,42+,43+,44+,45-/m0/s1

> <INCHI_KEY>
DDBBCDYDAUJUQX-QEIUGJKKSA-N

> <FORMULA>
C48H89O13P

> <MOLECULAR_WEIGHT>
905.201

> <EXACT_MASS>
904.604079924

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
151

> <JCHEM_AVERAGE_POLARIZABILITY>
108.36434656379261

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(2S)-2,3-dihydroxypropoxy][(2R)-2-({7-[(1R,2R,5S)-5-hydroxy-2-[(1E,3S)-3-hydroxyoct-1-en-1-yl]-3-oxocyclopentyl]heptanoyl}oxy)-3-[(20-methylhenicosanoyl)oxy]propoxy]phosphinic acid

> <ALOGPS_LOGP>
6.73

> <JCHEM_LOGP>
10.777522956666669

> <ALOGPS_LOGS>
-6.65

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
13.533908659939872

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8909148815596284

> <JCHEM_PKA_STRONGEST_BASIC>
-1.5975374826138498

> <JCHEM_POLAR_SURFACE_AREA>
206.34999999999997

> <JCHEM_REFRACTIVITY>
244.0974000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
44

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.02e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2,3-dihydroxypropoxy((2R)-2-({7-[(1R,2R,5S)-5-hydroxy-2-[(1E,3S)-3-hydroxyoct-1-en-1-yl]-3-oxocyclopentyl]heptanoyl}oxy)-3-[(20-methylhenicosanoyl)oxy]propoxy)phosphinic acid

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0272181 (PG(i-22:0/PGD1))

HMDB0272181
     RDKit          3D
PG(i-22:0/PGD1)
151151  0  0  0  0  0  0  0  0999 V2000
  -16.0160   -4.2832   -0.6585 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.0912   -3.5268    0.2834 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.3938   -4.5600    1.1408 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.4621   -3.9006    2.1199 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4116   -3.1000    1.3838 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5655   -3.9394    0.4759 C   0  0  2  0  0  0  0  0  0  0  0  0
  -10.9299   -4.8918    1.2887 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5120   -3.1281   -0.1696 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4000   -1.8383    0.1099 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3371   -1.0410   -0.5506 C   0  0  1  0  0  0  0  0  0  0  0  0
   -9.8999    0.2007   -1.1635 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2223    0.3014   -2.3201 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.8375   -1.7942   -0.6234 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8879   -1.2515   -1.6212 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1407   -1.2491   -2.8655 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.2293   -0.5256   -0.8817 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.8450   -1.5374    0.5824 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6682   -0.4355    1.5923 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9314    0.7286    2.1771 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.9445    1.9004    3.0327 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8786    2.8763    1.9379 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.2336    2.5523   -0.1951 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.7677   -3.5690    0.4326 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3262   -4.7945    1.1797 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.4270    1.2904   -1.9240 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.8276    4.2202   -2.4216 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6583    5.5284   -2.8611 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9109    5.9682   -3.5867 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2101    5.1940   -4.6850 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7883    7.4302   -3.9811 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7819    7.5921   -4.9217 O   0  0  0  0  0  0  0  0  0  0  0  0
  -16.7422   -3.5783   -1.1126 H   0  0  0  0  0  0  0  0  0  0  0  0
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  -12.9700   -4.6707    2.7610 H   0  0  0  0  0  0  0  0  0  0  0  0
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 50137  1  0
 50138  1  0
 51139  1  0
 51140  1  0
 51141  1  0
 52142  1  0
 52143  1  0
 56144  1  0
 58145  1  0
 58146  1  0
 59147  1  1
 60148  1  0
 61149  1  0
 61150  1  0
 62151  1  0
M  END
Download

PDB for HMDB0272181 (PG(i-22:0/PGD1))

HEADER    PROTEIN                                 12-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   12-SEP-21         0                                  
HETATM    1  O   UNK     0      24.297 -51.087   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0      24.297 -49.547   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      22.963 -48.777   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0      21.629 -49.547   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0      22.963 -47.237   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      21.629 -46.467   0.000  0.00  0.00           O+0
HETATM    7  P   UNK     0      21.629 -44.927   0.000  0.00  0.00           P+0
HETATM    8  O   UNK     0      20.089 -44.927   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0      23.169 -44.927   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0      21.629 -43.387   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0      22.963 -42.617   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      22.963 -41.077   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      21.629 -40.307   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      20.295 -41.077   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0      18.962 -40.307   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      18.962 -38.767   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0      17.628 -41.077   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      16.294 -40.307   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      14.961 -41.077   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      13.627 -40.307   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      12.293 -41.077   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      10.960 -40.307   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       9.626 -41.077   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       8.292 -40.307   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       6.959 -41.077   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       5.625 -40.307   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       4.291 -41.077   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       2.958 -40.307   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       1.624 -41.077   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       0.290 -40.307   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -1.043 -41.077   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -2.377 -40.307   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -3.711 -41.077   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -5.044 -40.307   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -6.378 -41.077   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -7.712 -40.307   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      -6.378 -42.617   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0      24.297 -40.307   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0      25.630 -41.077   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0      25.630 -42.617   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0      26.964 -40.307   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      28.298 -41.077   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      29.631 -40.307   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      30.965 -41.077   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      32.299 -40.307   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      33.632 -41.077   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      34.966 -40.307   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      35.127 -38.775   0.000  0.00  0.00           C+0
HETATM   49  O   UNK     0      33.982 -37.745   0.000  0.00  0.00           O+0
HETATM   50  C   UNK     0      36.633 -38.455   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      37.403 -39.788   0.000  0.00  0.00           C+0
HETATM   52  O   UNK     0      38.935 -39.949   0.000  0.00  0.00           O+0
HETATM   53  C   UNK     0      36.373 -40.933   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      36.693 -42.439   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      35.549 -43.470   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0      35.869 -44.976   0.000  0.00  0.00           C+0
HETATM   57  O   UNK     0      34.724 -46.007   0.000  0.00  0.00           O+0
HETATM   58  C   UNK     0      37.333 -45.452   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0      37.654 -46.958   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0      39.118 -47.434   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0      39.438 -48.941   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0      40.903 -49.416   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8    9   10                                             
CONECT    8    7                                                            
CONECT    9    7                                                            
CONECT   10    7   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13   38                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   36   37                                                  
CONECT   36   35                                                            
CONECT   37   35                                                            
CONECT   38   12   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   53                                                  
CONECT   48   47   49   50                                                  
CONECT   49   48                                                            
CONECT   50   48   51                                                       
CONECT   51   50   52   53                                                  
CONECT   52   51                                                            
CONECT   53   51   47   54                                                  
CONECT   54   53   55                                                       
CONECT   55   54   56                                                       
CONECT   56   55   57   58                                                  
CONECT   57   56                                                            
CONECT   58   56   59                                                       
CONECT   59   58   60                                                       
CONECT   60   59   61                                                       
CONECT   61   60   62                                                       
CONECT   62   61                                                            
MASTER        0    0    0    0    0    0    0    0   62    0  124    0
END
Download

3D PDB for HMDB0272181 (PG(i-22:0/PGD1))

COMPND    HMDB0272181
HETATM    1  C1  UNL     1     -16.016  -4.283  -0.659  1.00  0.00           C  
HETATM    2  C2  UNL     1     -15.091  -3.527   0.283  1.00  0.00           C  
HETATM    3  C3  UNL     1     -14.394  -4.560   1.141  1.00  0.00           C  
HETATM    4  C4  UNL     1     -13.462  -3.901   2.120  1.00  0.00           C  
HETATM    5  C5  UNL     1     -12.412  -3.100   1.384  1.00  0.00           C  
HETATM    6  C6  UNL     1     -11.565  -3.939   0.476  1.00  0.00           C  
HETATM    7  O1  UNL     1     -10.930  -4.892   1.289  1.00  0.00           O  
HETATM    8  C7  UNL     1     -10.512  -3.128  -0.170  1.00  0.00           C  
HETATM    9  C8  UNL     1     -10.400  -1.838   0.110  1.00  0.00           C  
HETATM   10  C9  UNL     1      -9.337  -1.041  -0.551  1.00  0.00           C  
HETATM   11  C10 UNL     1      -9.900   0.201  -1.163  1.00  0.00           C  
HETATM   12  O2  UNL     1     -10.222   0.301  -2.320  1.00  0.00           O  
HETATM   13  C11 UNL     1      -9.982   1.248  -0.106  1.00  0.00           C  
HETATM   14  C12 UNL     1      -9.314   0.612   1.097  1.00  0.00           C  
HETATM   15  O3  UNL     1      -8.669   1.519   1.917  1.00  0.00           O  
HETATM   16  C13 UNL     1      -8.401  -0.451   0.516  1.00  0.00           C  
HETATM   17  C14 UNL     1      -7.249   0.139  -0.233  1.00  0.00           C  
HETATM   18  C15 UNL     1      -6.187   0.791   0.563  1.00  0.00           C  
HETATM   19  C16 UNL     1      -5.451  -0.040   1.542  1.00  0.00           C  
HETATM   20  C17 UNL     1      -4.696  -1.206   0.977  1.00  0.00           C  
HETATM   21  C18 UNL     1      -3.694  -0.699  -0.019  1.00  0.00           C  
HETATM   22  C19 UNL     1      -2.838  -1.794  -0.623  1.00  0.00           C  
HETATM   23  C20 UNL     1      -1.888  -1.251  -1.621  1.00  0.00           C  
HETATM   24  O4  UNL     1      -2.141  -1.249  -2.865  1.00  0.00           O  
HETATM   25  O5  UNL     1      -0.644  -0.698  -1.290  1.00  0.00           O  
HETATM   26  C21 UNL     1       0.229  -0.203  -2.252  1.00  0.00           C  
HETATM   27  C22 UNL     1       1.604  -0.810  -2.089  1.00  0.00           C  
HETATM   28  O6  UNL     1       2.229  -0.526  -0.882  1.00  0.00           O  
HETATM   29  C23 UNL     1       1.865  -0.862   0.382  1.00  0.00           C  
HETATM   30  O7  UNL     1       0.845  -1.537   0.582  1.00  0.00           O  
HETATM   31  C24 UNL     1       2.668  -0.435   1.592  1.00  0.00           C  
HETATM   32  C25 UNL     1       1.931   0.729   2.177  1.00  0.00           C  
HETATM   33  C26 UNL     1       2.537   1.355   3.369  1.00  0.00           C  
HETATM   34  C27 UNL     1       3.945   1.900   3.033  1.00  0.00           C  
HETATM   35  C28 UNL     1       3.879   2.876   1.938  1.00  0.00           C  
HETATM   36  C29 UNL     1       5.083   3.601   1.576  1.00  0.00           C  
HETATM   37  C30 UNL     1       6.357   2.961   1.177  1.00  0.00           C  
HETATM   38  C31 UNL     1       7.095   2.246   2.215  1.00  0.00           C  
HETATM   39  C32 UNL     1       8.313   1.484   1.873  1.00  0.00           C  
HETATM   40  C33 UNL     1       9.439   2.150   1.203  1.00  0.00           C  
HETATM   41  C34 UNL     1       9.234   2.552  -0.195  1.00  0.00           C  
HETATM   42  C35 UNL     1       8.941   1.349  -1.098  1.00  0.00           C  
HETATM   43  C36 UNL     1      10.182   0.412  -1.081  1.00  0.00           C  
HETATM   44  C37 UNL     1       9.922  -0.750  -1.983  1.00  0.00           C  
HETATM   45  C38 UNL     1       8.865  -1.692  -1.603  1.00  0.00           C  
HETATM   46  C39 UNL     1       9.029  -2.713  -0.582  1.00  0.00           C  
HETATM   47  C40 UNL     1       9.557  -2.530   0.757  1.00  0.00           C  
HETATM   48  C41 UNL     1      11.016  -2.321   0.958  1.00  0.00           C  
HETATM   49  C42 UNL     1      11.768  -3.569   0.433  1.00  0.00           C  
HETATM   50  C43 UNL     1      11.326  -4.795   1.180  1.00  0.00           C  
HETATM   51  C44 UNL     1      13.253  -3.304   0.717  1.00  0.00           C  
HETATM   52  C45 UNL     1       0.427   1.290  -1.924  1.00  0.00           C  
HETATM   53  O8  UNL     1      -0.753   2.000  -1.953  1.00  0.00           O  
HETATM   54  P1  UNL     1      -0.516   3.635  -1.598  1.00  0.00           P  
HETATM   55  O9  UNL     1      -1.735   4.455  -1.823  1.00  0.00           O  
HETATM   56  O10 UNL     1      -0.132   3.711   0.067  1.00  0.00           O  
HETATM   57  O11 UNL     1       0.828   4.220  -2.422  1.00  0.00           O  
HETATM   58  C46 UNL     1       0.658   5.528  -2.861  1.00  0.00           C  
HETATM   59  C47 UNL     1       1.911   5.968  -3.587  1.00  0.00           C  
HETATM   60  O12 UNL     1       2.210   5.194  -4.685  1.00  0.00           O  
HETATM   61  C48 UNL     1       1.788   7.430  -3.981  1.00  0.00           C  
HETATM   62  O13 UNL     1       0.782   7.592  -4.922  1.00  0.00           O  
HETATM   63  H1  UNL     1     -16.742  -3.578  -1.113  1.00  0.00           H  
HETATM   64  H2  UNL     1     -16.478  -5.081  -0.069  1.00  0.00           H  
HETATM   65  H3  UNL     1     -15.353  -4.758  -1.427  1.00  0.00           H  
HETATM   66  H4  UNL     1     -14.317  -2.993  -0.331  1.00  0.00           H  
HETATM   67  H5  UNL     1     -15.639  -2.774   0.868  1.00  0.00           H  
HETATM   68  H6  UNL     1     -13.842  -5.254   0.483  1.00  0.00           H  
HETATM   69  H7  UNL     1     -15.165  -5.141   1.706  1.00  0.00           H  
HETATM   70  H8  UNL     1     -12.970  -4.671   2.761  1.00  0.00           H  
HETATM   71  H9  UNL     1     -14.025  -3.253   2.841  1.00  0.00           H  
HETATM   72  H10 UNL     1     -12.868  -2.257   0.831  1.00  0.00           H  
HETATM   73  H11 UNL     1     -11.788  -2.615   2.185  1.00  0.00           H  
HETATM   74  H12 UNL     1     -12.188  -4.473  -0.296  1.00  0.00           H  
HETATM   75  H13 UNL     1     -10.129  -5.261   0.846  1.00  0.00           H  
HETATM   76  H14 UNL     1      -9.804  -3.582  -0.893  1.00  0.00           H  
HETATM   77  H15 UNL     1     -11.075  -1.373   0.806  1.00  0.00           H  
HETATM   78  H16 UNL     1      -8.774  -1.611  -1.298  1.00  0.00           H  
HETATM   79  H17 UNL     1     -11.045   1.412   0.159  1.00  0.00           H  
HETATM   80  H18 UNL     1      -9.468   2.180  -0.412  1.00  0.00           H  
HETATM   81  H19 UNL     1     -10.074   0.096   1.739  1.00  0.00           H  
HETATM   82  H20 UNL     1      -9.034   2.442   1.771  1.00  0.00           H  
HETATM   83  H21 UNL     1      -8.174  -1.179   1.280  1.00  0.00           H  
HETATM   84  H22 UNL     1      -7.685   0.928  -0.909  1.00  0.00           H  
HETATM   85  H23 UNL     1      -6.804  -0.606  -0.955  1.00  0.00           H  
HETATM   86  H24 UNL     1      -6.555   1.704   1.087  1.00  0.00           H  
HETATM   87  H25 UNL     1      -5.413   1.188  -0.173  1.00  0.00           H  
HETATM   88  H26 UNL     1      -4.759   0.653   2.106  1.00  0.00           H  
HETATM   89  H27 UNL     1      -6.154  -0.409   2.348  1.00  0.00           H  
HETATM   90  H28 UNL     1      -4.111  -1.744   1.763  1.00  0.00           H  
HETATM   91  H29 UNL     1      -5.372  -1.900   0.430  1.00  0.00           H  
HETATM   92  H30 UNL     1      -4.293  -0.305  -0.895  1.00  0.00           H  
HETATM   93  H31 UNL     1      -3.086   0.152   0.335  1.00  0.00           H  
HETATM   94  H32 UNL     1      -3.434  -2.608  -1.030  1.00  0.00           H  
HETATM   95  H33 UNL     1      -2.202  -2.189   0.218  1.00  0.00           H  
HETATM   96  H34 UNL     1      -0.134  -0.310  -3.291  1.00  0.00           H  
HETATM   97  H35 UNL     1       1.565  -1.917  -2.245  1.00  0.00           H  
HETATM   98  H36 UNL     1       2.242  -0.442  -2.942  1.00  0.00           H  
HETATM   99  H37 UNL     1       2.590  -1.283   2.308  1.00  0.00           H  
HETATM  100  H38 UNL     1       3.710  -0.243   1.305  1.00  0.00           H  
HETATM  101  H39 UNL     1       0.904   0.357   2.493  1.00  0.00           H  
HETATM  102  H40 UNL     1       1.693   1.445   1.358  1.00  0.00           H  
HETATM  103  H41 UNL     1       2.708   0.564   4.130  1.00  0.00           H  
HETATM  104  H42 UNL     1       1.899   2.142   3.784  1.00  0.00           H  
HETATM  105  H43 UNL     1       4.402   2.255   3.940  1.00  0.00           H  
HETATM  106  H44 UNL     1       4.470   0.969   2.695  1.00  0.00           H  
HETATM  107  H45 UNL     1       3.062   3.636   2.213  1.00  0.00           H  
HETATM  108  H46 UNL     1       3.427   2.396   1.003  1.00  0.00           H  
HETATM  109  H47 UNL     1       4.827   4.367   0.753  1.00  0.00           H  
HETATM  110  H48 UNL     1       5.372   4.339   2.418  1.00  0.00           H  
HETATM  111  H49 UNL     1       7.011   3.886   0.915  1.00  0.00           H  
HETATM  112  H50 UNL     1       6.300   2.402   0.214  1.00  0.00           H  
HETATM  113  H51 UNL     1       6.455   1.582   2.838  1.00  0.00           H  
HETATM  114  H52 UNL     1       7.483   3.078   2.947  1.00  0.00           H  
HETATM  115  H53 UNL     1       8.054   0.521   1.332  1.00  0.00           H  
HETATM  116  H54 UNL     1       8.716   1.097   2.876  1.00  0.00           H  
HETATM  117  H55 UNL     1      10.388   1.533   1.318  1.00  0.00           H  
HETATM  118  H56 UNL     1       9.739   3.084   1.827  1.00  0.00           H  
HETATM  119  H57 UNL     1      10.230   3.012  -0.576  1.00  0.00           H  
HETATM  120  H58 UNL     1       8.463   3.277  -0.410  1.00  0.00           H  
HETATM  121  H59 UNL     1       8.696   1.651  -2.120  1.00  0.00           H  
HETATM  122  H60 UNL     1       8.121   0.796  -0.635  1.00  0.00           H  
HETATM  123  H61 UNL     1      11.051   1.008  -1.403  1.00  0.00           H  
HETATM  124  H62 UNL     1      10.289   0.162  -0.034  1.00  0.00           H  
HETATM  125  H63 UNL     1       9.753  -0.364  -3.046  1.00  0.00           H  
HETATM  126  H64 UNL     1      10.912  -1.316  -2.107  1.00  0.00           H  
HETATM  127  H65 UNL     1       7.937  -1.059  -1.300  1.00  0.00           H  
HETATM  128  H66 UNL     1       8.469  -2.181  -2.582  1.00  0.00           H  
HETATM  129  H67 UNL     1       9.671  -3.558  -1.092  1.00  0.00           H  
HETATM  130  H68 UNL     1       7.994  -3.265  -0.512  1.00  0.00           H  
HETATM  131  H69 UNL     1       9.035  -1.659   1.279  1.00  0.00           H  
HETATM  132  H70 UNL     1       9.222  -3.402   1.428  1.00  0.00           H  
HETATM  133  H71 UNL     1      11.250  -2.288   2.076  1.00  0.00           H  
HETATM  134  H72 UNL     1      11.507  -1.473   0.521  1.00  0.00           H  
HETATM  135  H73 UNL     1      11.628  -3.643  -0.655  1.00  0.00           H  
HETATM  136  H74 UNL     1      12.223  -5.443   1.390  1.00  0.00           H  
HETATM  137  H75 UNL     1      10.544  -5.357   0.630  1.00  0.00           H  
HETATM  138  H76 UNL     1      10.883  -4.549   2.172  1.00  0.00           H  
HETATM  139  H77 UNL     1      13.514  -3.545   1.754  1.00  0.00           H  
HETATM  140  H78 UNL     1      13.400  -2.216   0.523  1.00  0.00           H  
HETATM  141  H79 UNL     1      13.900  -3.866   0.044  1.00  0.00           H  
HETATM  142  H80 UNL     1       0.778   1.287  -0.850  1.00  0.00           H  
HETATM  143  H81 UNL     1       1.232   1.738  -2.514  1.00  0.00           H  
HETATM  144  H82 UNL     1      -0.741   3.091   0.565  1.00  0.00           H  
HETATM  145  H83 UNL     1       0.555   6.213  -1.971  1.00  0.00           H  
HETATM  146  H84 UNL     1      -0.245   5.624  -3.480  1.00  0.00           H  
HETATM  147  H85 UNL     1       2.752   5.853  -2.861  1.00  0.00           H  
HETATM  148  H86 UNL     1       2.988   4.596  -4.560  1.00  0.00           H  
HETATM  149  H87 UNL     1       2.752   7.712  -4.465  1.00  0.00           H  
HETATM  150  H88 UNL     1       1.605   8.046  -3.075  1.00  0.00           H  
HETATM  151  H89 UNL     1       0.381   6.711  -5.120  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   75
CONECT    8    9    9   76
CONECT    9   10   77
CONECT   10   11   16   78
CONECT   11   12   12   13
CONECT   13   14   79   80
CONECT   14   15   16   81
CONECT   15   82
CONECT   16   17   83
CONECT   17   18   84   85
CONECT   18   19   86   87
CONECT   19   20   88   89
CONECT   20   21   90   91
CONECT   21   22   92   93
CONECT   22   23   94   95
CONECT   23   24   24   25
CONECT   25   26
CONECT   26   27   52   96
CONECT   27   28   97   98
CONECT   28   29
CONECT   29   30   30   31
CONECT   31   32   99  100
CONECT   32   33  101  102
CONECT   33   34  103  104
CONECT   34   35  105  106
CONECT   35   36  107  108
CONECT   36   37  109  110
CONECT   37   38  111  112
CONECT   38   39  113  114
CONECT   39   40  115  116
CONECT   40   41  117  118
CONECT   41   42  119  120
CONECT   42   43  121  122
CONECT   43   44  123  124
CONECT   44   45  125  126
CONECT   45   46  127  128
CONECT   46   47  129  130
CONECT   47   48  131  132
CONECT   48   49  133  134
CONECT   49   50   51  135
CONECT   50  136  137  138
CONECT   51  139  140  141
CONECT   52   53  142  143
CONECT   53   54
CONECT   54   55   55   56   57
CONECT   56  144
CONECT   57   58
CONECT   58   59  145  146
CONECT   59   60   61  147
CONECT   60  148
CONECT   61   62  149  150
CONECT   62  151
END
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SMILES for HMDB0272181 (PG(i-22:0/PGD1))

CCCCC[C@H](O)\C=C\[C@@H]1[C@@H](CCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCCCCCC(C)C)COP(O)(=O)OC[C@@H](O)CO)[C@@H](O)CC1=O
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INCHI for HMDB0272181 (PG(i-22:0/PGD1))

InChI=1S/C48H89O13P/c1-4-5-22-28-40(50)32-33-44-43(45(52)34-46(44)53)29-24-20-21-26-31-48(55)61-42(38-60-62(56,57)59-36-41(51)35-49)37-58-47(54)30-25-19-17-15-13-11-9-7-6-8-10-12-14-16-18-23-27-39(2)3/h32-33,39-45,49-52H,4-31,34-38H2,1-3H3,(H,56,57)/b33-32+/t40-,41-,42+,43+,44+,45-/m0/s1
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View in JSmolView Stereo Labels
Synonyms
ValueSource
[(2S)-2,3-Dihydroxypropoxy][(2R)-2-({7-[(1R,2R,5S)-5-hydroxy-2-[(1E,3S)-3-hydroxyoct-1-en-1-yl]-3-oxocyclopentyl]heptanoyl}oxy)-3-[(20-methylhenicosanoyl)oxy]propoxy]phosphinateGenerator
Chemical FormulaC48H89O13P
Average Molecular Weight905.201
Monoisotopic Molecular Weight904.604079924
IUPAC Name[(2S)-2,3-dihydroxypropoxy][(2R)-2-({7-[(1R,2R,5S)-5-hydroxy-2-[(1E,3S)-3-hydroxyoct-1-en-1-yl]-3-oxocyclopentyl]heptanoyl}oxy)-3-[(20-methylhenicosanoyl)oxy]propoxy]phosphinic acid
Traditional Name(2S)-2,3-dihydroxypropoxy((2R)-2-({7-[(1R,2R,5S)-5-hydroxy-2-[(1E,3S)-3-hydroxyoct-1-en-1-yl]-3-oxocyclopentyl]heptanoyl}oxy)-3-[(20-methylhenicosanoyl)oxy]propoxy)phosphinic acid
CAS Registry NumberNot Available
SMILES
CCCCC[C@H](O)\C=C\[C@@H]1[C@@H](CCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCCCCCC(C)C)COP(O)(=O)OC[C@@H](O)CO)[C@@H](O)CC1=O
InChI Identifier
InChI=1S/C48H89O13P/c1-4-5-22-28-40(50)32-33-44-43(45(52)34-46(44)53)29-24-20-21-26-31-48(55)61-42(38-60-62(56,57)59-36-41(51)35-49)37-58-47(54)30-25-19-17-15-13-11-9-7-6-8-10-12-14-16-18-23-27-39(2)3/h32-33,39-45,49-52H,4-31,34-38H2,1-3H3,(H,56,57)/b33-32+/t40-,41-,42+,43+,44+,45-/m0/s1
InChI KeyDDBBCDYDAUJUQX-QEIUGJKKSA-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
logP6.73ALOGPS
logP10.78ChemAxon
logS-6.6ALOGPS
pKa (Strongest Acidic)1.89ChemAxon
pKa (Strongest Basic)-1.6ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count9ChemAxon
Hydrogen Donor Count5ChemAxon
Polar Surface Area206.35 ŲChemAxon
Rotatable Bond Count44ChemAxon
Refractivity244.1 m³·mol⁻¹ChemAxon
Polarizability108.36 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]+306.58732859911
AllCCS[M+H-H2O]+306.80532859911
AllCCS[M+Na]+306.28132859911
AllCCS[M+NH4]+306.35332859911
AllCCS[M-H]-299.07332859911
AllCCS[M+Na-2H]-305.25532859911
AllCCS[M+HCOO]-312.03532859911
DeepCCS[M+H]+311.40230932474
DeepCCS[M-H]-309.00730932474
DeepCCS[M-2H]-342.09430932474
DeepCCS[M+Na]+317.31530932474

Predicted Kovats Retention Indices

Not Available
Spectra

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - PG(i-22:0/PGD1) 10V, Negative-QTOFsplash10-0udi-0000000009-e6a461ed6a9e287d11b52021-09-28Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - PG(i-22:0/PGD1) 20V, Negative-QTOFsplash10-0udr-0009130004-eadb92d21866f625b3382021-09-28Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - PG(i-22:0/PGD1) 40V, Negative-QTOFsplash10-0udr-0109130004-08ecfa7305ba330f61a02021-09-28Wishart 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 ]