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Showing metabocard for CDP-DG(18:2(9Z,11Z)/PGE2) (HMDB0291307)

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Record Information
Version5.0
StatusPredicted
Creation Date2021-09-16 22:52:10 UTC
Update Date2022-11-30 20:07:32 UTC
HMDB IDHMDB0291307
Secondary Accession NumbersNone
Metabolite Identification
Common NameCDP-DG(18:2(9Z,11Z)/PGE2)
DescriptionCDP-DG(18:2(9Z,11Z)/PGE2) is an oxidized CDP-diacylglycerol (CDP-DG). Oxidized CDP-diacylglycerols are glycerophospholipids in which a cytidine diphosphate moiety occupies a glycerol substitution site and at least one of the fatty acyl chains has undergone oxidation. As all oxidized lipids, oxidized CDP-diacylglycerols 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, CDP-diacylglycerols 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. CDP-DG(18:2(9Z,11Z)/PGE2), in particular, consists of one chain of one 9Z,11Z-octadecadienoyl at the C-1 position and one chain of Prostaglandin E2 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 CDP-DGs can be synthesized via three different routes. In one route, the oxidized CDP-DG is synthetized de novo following the same mechanisms as for CDP-DGs 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 CDP-DG backbone, mainly through the action of LOX (PMID: 33329396 ).
Structure
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0291307 (CDP-DG(18:2(9Z,11Z)/PGE2))


  Mrv1652309172100522D          

 73 75  0  0  1  0            999 V2000
   -3.0315   -2.3993    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4918   -1.7364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7984   -0.9705    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2884   -0.3220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9888    0.1786    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4718   -0.4395    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1652   -1.2054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6752   -1.8539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9618    0.2090    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5108    0.8650    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6353    1.7244    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -1.0767    2.8956    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7163    3.6615    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5890    3.8907    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1203    4.4729    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.4439    4.8099    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.3863    3.1918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.5621    2.8219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0422    3.7167    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7754    4.1950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 60 72  1  0  0  0  0
 72 73  1  1  0  0  0
M  END
Download

3D MOL for HMDB0291307 (CDP-DG(18:2(9Z,11Z)/PGE2))

HMDB0291307
     RDKit          3D
CDP-DG(18:2(9Z,11Z)/PGE2)
154156  0  0  0  0  0  0  0  0999 V2000
   15.7888    2.6958   -2.6566 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6122    1.5597   -3.1256 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0138    0.2034   -3.0245 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7017   -0.3191   -1.6806 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7152    0.4705   -0.9088 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4699   -0.2644    0.4367 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4897    0.5199    1.1870 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3277    0.0389    1.5615 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9024   -1.2993    1.2724 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7375   -1.7487    1.6713 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7085   -1.0355    2.4371 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4559   -1.0175    1.5783 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2733   -0.3659    2.2933 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4994    1.0544    2.6734 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5153    1.7568    3.4833 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1215    2.0009    3.1376 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2605    0.8216    2.9517 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8262    1.1964    2.7033 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0021    0.9192    3.6176 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3657    1.8090    1.5643 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9769    2.1013    1.4014 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1920    0.7772    1.3155 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7732    0.1306    0.0371 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0980    1.1317   -0.8770 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4285    0.8250   -2.3973 P   0  0  0  0  0  5  0  0  0  0  0  0
    1.4220    0.1148   -3.2851 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0654    2.3116   -3.1450 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9640   -0.0848   -2.1667 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.3829   -2.7474   -5.9794 N   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.3810   -2.6089   -5.0724 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.0050    1.2951   -2.2046 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.8005   -0.8568   -1.1670 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5825   -0.1233   -0.5414 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9140   -2.3006   -1.1424 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7812   -3.0468    0.1038 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.1830   -4.3910   -0.1942 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6284   -2.9589    1.0077 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.0600   -2.3434    2.2807 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4019   -1.6260    3.1351 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9855   -1.0754    4.3823 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.0667   -1.0637    5.4280 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7099    0.2160    4.2385 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8780    0.1501    3.2991 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6029    1.4663    3.1881 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7418    2.5930    2.6874 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5447    3.8806    2.6099 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2559   -2.7761    0.5764 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.6785   -1.4997    0.7494 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8199   -3.1899   -0.7898 C   0  0  2  0  0  0  0  0  0  0  0  0
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M  END
Download

3D SDF for HMDB0291307 (CDP-DG(18:2(9Z,11Z)/PGE2))


  Mrv1652309172100522D          

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 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
 18 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  6  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 38 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
 43 44  1  0  0  0  0
 23 45  1  0  0  0  0
 45 46  1  0  0  0  0
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 46 48  1  0  0  0  0
 48 49  1  0  0  0  0
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 50 51  1  0  0  0  0
 51 52  2  0  0  0  0
 52 53  1  0  0  0  0
 53 54  1  0  0  0  0
  9 54  1  0  0  0  0
 54 55  1  6  0  0  0
 55 56  2  0  0  0  0
 55 57  1  0  0  0  0
 57 58  1  0  0  0  0
 58 59  1  6  0  0  0
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 61 62  2  0  0  0  0
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 66 67  1  0  0  0  0
 67 68  1  0  0  0  0
 68 69  1  0  0  0  0
 11 70  1  0  0  0  0
 70 71  1  1  0  0  0
 70 72  1  0  0  0  0
 60 72  1  0  0  0  0
 72 73  1  1  0  0  0
M  END
> <DATABASE_ID>
HMDB0291307

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCC\C=C/C=C\CCCCCCCC(=O)OC[C@@H]1COP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@@H](CC=CCCCC(=O)O1)C(=O)C[C@@H](O)[C@H](\C=C\[C@@H](O)CCCCC)[C@H](O)[C@@H]2O)N1C=CC(N)=NC1=O

> <INCHI_IDENTIFIER>
InChI=1S/C50H81N3O18P2/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-23-27-45(57)66-34-38-35-67-72(62,63)71-73(64,65)68-36-43-48(60)47(59)39(30-29-37(54)25-21-6-4-2)41(55)33-42(56)40(26-22-19-20-24-28-46(58)69-38)49(70-43)53-32-31-44(51)52-50(53)61/h10-13,19,22,29-32,37-41,43,47-49,54-55,59-60H,3-9,14-18,20-21,23-28,33-36H2,1-2H3,(H,62,63)(H,64,65)(H2,51,52,61)/b11-10-,13-12-,22-19-,30-29+/t37-,38+,39-,40-,41+,43+,47-,48+,49+/m0/s1

> <INCHI_KEY>
MEALNJQPRZPMJT-UXBOEBHYSA-N

> <FORMULA>
C50H81N3O18P2

> <MOLECULAR_WEIGHT>
1074.149

> <EXACT_MASS>
1073.499036776

> <JCHEM_ACCEPTOR_COUNT>
15

> <JCHEM_ATOM_COUNT>
154

> <JCHEM_AVERAGE_POLARIZABILITY>
114.57412165789505

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(1R,9R,15Z,18R,21R,22S,23S,24S,26R)-26-(4-amino-2-oxo-1,2-dihydropyrimidin-1-yl)-4,6,21,23,24-pentahydroxy-22-[(1E,3S)-3-hydroxyoct-1-en-1-yl]-4,6,11,19-tetraoxo-3,5,7,10,25-pentaoxa-4lambda5,6lambda5-diphosphabicyclo[16.6.2]hexacos-15-en-9-yl]methyl (9Z,11Z)-octadeca-9,11-dienoate

> <ALOGPS_LOGP>
3.83

> <JCHEM_LOGP>
6.439554622352869

> <ALOGPS_LOGS>
-4.26

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.2718999239461373

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8697147678387385

> <JCHEM_PKA_STRONGEST_BASIC>
0.3038794608558414

> <JCHEM_POLAR_SURFACE_AREA>
320.8

> <JCHEM_REFRACTIVITY>
274.0524

> <JCHEM_ROTATABLE_BOND_COUNT>
24

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.91e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(1R,9R,15Z,18R,21R,22S,23S,24S,26R)-26-(4-amino-2-oxopyrimidin-1-yl)-4,6,21,23,24-pentahydroxy-22-[(1E,3S)-3-hydroxyoct-1-en-1-yl]-4,6,11,19-tetraoxo-3,5,7,10,25-pentaoxa-4lambda5,6lambda5-diphosphabicyclo[16.6.2]hexacos-15-en-9-yl]methyl (9Z,11Z)-octadeca-9,11-dienoate

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0291307 (CDP-DG(18:2(9Z,11Z)/PGE2))

HMDB0291307
     RDKit          3D
CDP-DG(18:2(9Z,11Z)/PGE2)
154156  0  0  0  0  0  0  0  0999 V2000
   15.7888    2.6958   -2.6566 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6122    1.5597   -3.1256 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0138    0.2034   -3.0245 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7017   -0.3191   -1.6806 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7152    0.4705   -0.9088 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4699   -0.2644    0.4367 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4897    0.5199    1.1870 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3277    0.0389    1.5615 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9024   -1.2993    1.2724 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7375   -1.7487    1.6713 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7085   -1.0355    2.4371 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4559   -1.0175    1.5783 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2733   -0.3659    2.2933 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4994    1.0544    2.6734 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5153    1.7568    3.4833 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1215    2.0009    3.1376 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2605    0.8216    2.9517 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8262    1.1964    2.7033 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0021    0.9192    3.6176 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3657    1.8090    1.5643 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9769    2.1013    1.4014 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1920    0.7772    1.3155 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7732    0.1306    0.0371 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0980    1.1317   -0.8770 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4285    0.8250   -2.3973 P   0  0  0  0  0  5  0  0  0  0  0  0
    1.4220    0.1148   -3.2851 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0654    2.3116   -3.1450 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9640   -0.0848   -2.1667 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5758   -0.5846   -3.6326 P   0  0  0  0  0  5  0  0  0  0  0  0
   -1.8756    0.6696   -4.4635 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4336   -1.4744   -4.5156 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0103   -1.4431   -3.4926 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0981   -2.2381   -2.3832 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4757   -1.9999   -1.7069 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.3499   -1.9798   -2.7148 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1251   -0.9265   -3.0336 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.0490   -1.4263   -4.0644 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3346   -1.0830   -4.0607 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1632   -1.6001   -5.0602 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6888   -2.4444   -6.0359 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5457   -2.9757   -7.0562 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3829   -2.7474   -5.9794 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5888   -2.2545   -5.0241 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3810   -2.6089   -5.0724 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7428   -0.1605   -1.9429 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.0050    1.2951   -2.2046 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6852    2.1458   -0.9921 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4639    2.1992   -0.5048 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2200    2.4133   -1.2749 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9674    2.0667   -0.5413 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7742    2.7926    0.7638 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0716    1.8392    1.7092 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4960    1.9397    2.8938 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1383    1.0509    1.1917 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8005   -0.8568   -1.1670 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5825   -0.1233   -0.5414 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9140   -2.3006   -1.1424 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7812   -3.0468    0.1038 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.1830   -4.3910   -0.1942 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6284   -2.9589    1.0077 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.0600   -2.3434    2.2807 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4019   -1.6260    3.1351 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9855   -1.0754    4.3823 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.0667   -1.0637    5.4280 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7099    0.2160    4.2385 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8780    0.1501    3.2991 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6029    1.4663    3.1881 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7418    2.5930    2.6874 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5447    3.8806    2.6099 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2559   -2.7761    0.5764 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.6785   -1.4997    0.7494 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8199   -3.1899   -0.7898 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.6020   -3.9349   -0.7270 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.7112    2.4545   -2.6070 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.8762    3.5772   -3.3781 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.1415    3.1371   -1.7005 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.8331    1.7497   -4.2227 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.6163    1.5497   -2.5896 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.0699    0.1953   -3.6731 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.6760   -0.5627   -3.5597 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.3523   -1.3832   -1.7919 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.6650   -0.3718   -1.0952 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7668    0.6018   -1.4509 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.1058    1.4522   -0.5691 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.4606   -0.2651    0.9782 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.1960   -1.2853    0.2198 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7388    1.5809    1.4537 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6527    0.6962    2.1202 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5613   -1.9821    0.6986 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5257   -2.8011    1.3829 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0470   -0.0598    2.7613 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4680   -1.6781    3.3302 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6557   -0.4794    0.6421 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1709   -2.0651    1.3885 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4950   -0.3473    1.4565 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8959   -1.0167    3.0692 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4795    1.0680    3.2525 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7893    1.6706    1.7539 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5546    1.2399    4.5317 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0218    2.7590    3.7865 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0447    2.6480    2.2052 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6496    2.6271    3.9512 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6028    0.1749    2.1449 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3178    0.1943    3.8851 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5623    2.7010    2.2121 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8776    2.5675    0.4007 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5187    0.1197    2.1183 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0521   -0.5645   -0.4221 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6972   -0.4060    0.2578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8967    2.4072   -3.2560 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1404   -0.8247   -5.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2945   -1.9708   -1.6698 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0752   -3.2895   -2.6837 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2762   -1.1024   -1.1234 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4832   -0.1945   -3.6133 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7917   -0.4314   -3.3299 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2317   -1.3467   -5.1001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5728   -2.6621   -8.0280 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1793   -3.7447   -6.7415 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9247   -0.0855   -1.1358 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1988    1.6155   -2.9344 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9955    1.5670   -2.5390 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4939    2.7251   -0.5173 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3512    2.0779    0.5871 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1988    1.8444   -2.2338 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1158    3.4941   -1.5835 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0136    0.9756   -0.3131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1234    2.2561   -1.2369 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7359    3.1512    1.1888 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1616    3.6956    0.5797 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3686   -2.7346   -2.0133 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9894   -2.4933   -1.4989 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6961   -2.7399    0.7212 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4795   -5.0174    0.0769 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6098   -4.0661    1.3868 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1177   -2.5303    2.5500 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3843   -1.4227    2.9311 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7671   -1.8306    4.7065 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3306   -0.3302    6.0654 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0707    0.5846    5.1980 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0318    1.0256    3.8349 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6397   -0.5960    3.6157 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5840   -0.1413    2.2573 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0135    1.7803    4.1826 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4756    1.4015    2.4991 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2797    2.3748    1.7081 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9042    2.8011    3.3994 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1128    4.6002    1.8900 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5989    4.3843    3.5935 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5998    3.6652    2.2965 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5540   -3.3533    1.2830 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7128   -1.5262    0.7821 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4701   -3.9126   -1.3079 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9845   -3.4650   -0.0777 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 25 27  1  0
 25 28  1  0
 28 29  1  0
 29 30  2  0
 29 31  1  0
 29 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  1  0
 40 42  2  0
 42 43  1  0
 43 44  2  0
 36 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  2  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  2  0
 52 54  1  0
 45 55  1  0
 55 56  2  0
 55 57  1  0
 57 58  1  0
 58 59  1  0
 58 60  1  0
 60 61  1  0
 61 62  2  0
 62 63  1  0
 63 64  1  0
 63 65  1  0
 65 66  1  0
 66 67  1  0
 67 68  1  0
 68 69  1  0
 60 70  1  0
 70 71  1  0
 70 72  1  0
 72 73  1  0
 54 22  1  0
 72 34  1  0
 43 37  1  0
  1 74  1  0
  1 75  1  0
  1 76  1  0
  2 77  1  0
  2 78  1  0
  3 79  1  0
  3 80  1  0
  4 81  1  0
  4 82  1  0
  5 83  1  0
  5 84  1  0
  6 85  1  0
  6 86  1  0
  7 87  1  0
  8 88  1  0
  9 89  1  0
 10 90  1  0
 11 91  1  0
 11 92  1  0
 12 93  1  0
 12 94  1  0
 13 95  1  0
 13 96  1  0
 14 97  1  0
 14 98  1  0
 15 99  1  0
 15100  1  0
 16101  1  0
 16102  1  0
 17103  1  0
 17104  1  0
 21105  1  0
 21106  1  0
 22107  1  1
 23108  1  0
 23109  1  0
 27110  1  0
 31111  1  0
 33112  1  0
 33113  1  0
 34114  1  1
 36115  1  6
 38116  1  0
 39117  1  0
 41118  1  0
 41119  1  0
 45120  1  1
 46121  1  0
 46122  1  0
 47123  1  0
 48124  1  0
 49125  1  0
 49126  1  0
 50127  1  0
 50128  1  0
 51129  1  0
 51130  1  0
 57131  1  0
 57132  1  0
 58133  1  1
 59134  1  0
 60135  1  1
 61136  1  0
 62137  1  0
 63138  1  1
 64139  1  0
 65140  1  0
 65141  1  0
 66142  1  0
 66143  1  0
 67144  1  0
 67145  1  0
 68146  1  0
 68147  1  0
 69148  1  0
 69149  1  0
 69150  1  0
 70151  1  1
 71152  1  0
 72153  1  6
 73154  1  0
M  END
Download

PDB for HMDB0291307 (CDP-DG(18:2(9Z,11Z)/PGE2))

HEADER    PROTEIN                                 17-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   17-SEP-21         0                                  
HETATM    1  N   UNK     0      -5.659  -4.479   0.000  0.00  0.00           N+0
HETATM    2  C   UNK     0      -4.651  -3.241   0.000  0.00  0.00           C+0
HETATM    3  N   UNK     0      -5.224  -1.812   0.000  0.00  0.00           N+0
HETATM    4  C   UNK     0      -4.272  -0.601   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0      -5.579   0.333   0.000  0.00  0.00           O+0
HETATM    6  N   UNK     0      -2.747  -0.820   0.000  0.00  0.00           N+0
HETATM    7  C   UNK     0      -2.175  -2.250   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -3.127  -3.461   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.795   0.390   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      -2.820   1.615   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0      -3.053   3.219   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -1.578   3.568   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      -2.010   5.405   0.000  0.00  0.00           O+0
HETATM   14  P   UNK     0      -1.337   6.835   0.000  0.00  0.00           P+0
HETATM   15  O   UNK     0      -2.966   7.263   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0      -2.091   8.350   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0       0.087   7.565   0.000  0.00  0.00           O+0
HETATM   18  P   UNK     0       1.662   7.448   0.000  0.00  0.00           P+0
HETATM   19  O   UNK     0       2.065   9.126   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0       0.829   8.978   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0       3.165   6.889   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       4.455   5.958   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       5.026   4.475   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       6.649   5.268   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       7.546   6.938   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0       8.914   7.831   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0       9.274   9.389   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0      10.365   7.210   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      11.627   8.154   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      12.726   7.036   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      14.017   7.930   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      15.211   6.882   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      16.501   7.794   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      17.835   6.938   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      19.125   7.863   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      20.535   7.180   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      20.647   5.644   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      22.033   4.973   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      23.308   5.838   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      24.694   5.167   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      25.968   6.031   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      27.354   5.360   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      28.628   6.225   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      30.014   5.554   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0       6.058   3.270   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0       6.967   1.973   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0       8.546   1.602   0.000  0.00  0.00           O+0
HETATM   48  C   UNK     0       7.566   0.502   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0       6.683  -0.810   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0       5.349  -1.692   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0       3.784  -2.059   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0       2.200  -1.930   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0       0.631  -1.605   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      -0.350  -0.324   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0       0.974   0.542   0.000  0.00  0.00           C+0
HETATM   56  O   UNK     0       2.529   0.234   0.000  0.00  0.00           O+0
HETATM   57  C   UNK     0       2.249   1.457   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0       2.369   3.024   0.000  0.00  0.00           C+0
HETATM   59  O   UNK     0       3.232   4.142   0.000  0.00  0.00           O+0
HETATM   60  C   UNK     0       1.141   3.918   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0       2.387   4.658   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0       3.943   5.164   0.000  0.00  0.00           C+0
HETATM   63  C   UNK     0       4.709   6.967   0.000  0.00  0.00           C+0
HETATM   64  O   UNK     0       6.361   6.431   0.000  0.00  0.00           O+0
HETATM   65  C   UNK     0       4.974   8.768   0.000  0.00  0.00           C+0
HETATM   66  C   UNK     0       5.646  10.358   0.000  0.00  0.00           C+0
HETATM   67  C   UNK     0       4.985  11.891   0.000  0.00  0.00           C+0
HETATM   68  C   UNK     0       5.521  13.398   0.000  0.00  0.00           C+0
HETATM   69  C   UNK     0       4.523  14.571   0.000  0.00  0.00           C+0
HETATM   70  C   UNK     0      -1.980   4.406   0.000  0.00  0.00           C+0
HETATM   71  O   UNK     0      -3.376   5.537   0.000  0.00  0.00           O+0
HETATM   72  C   UNK     0      -0.292   4.593   0.000  0.00  0.00           C+0
HETATM   73  O   UNK     0      -0.311   5.978   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    8                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7    9                                                  
CONECT    7    6    8                                                       
CONECT    8    7    2                                                       
CONECT    9    6   10   54                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12   70                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15   16   17                                             
CONECT   15   14                                                            
CONECT   16   14                                                            
CONECT   17   14   18                                                       
CONECT   18   17   19   20   21                                             
CONECT   19   18                                                            
CONECT   20   18                                                            
CONECT   21   18   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24   45                                                  
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   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                                                       
CONECT   36   35   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   39                                                       
CONECT   39   38   40                                                       
CONECT   40   39   41                                                       
CONECT   41   40   42                                                       
CONECT   42   41   43                                                       
CONECT   43   42   44                                                       
CONECT   44   43                                                            
CONECT   45   23   46                                                       
CONECT   46   45   47   48                                                  
CONECT   47   46                                                            
CONECT   48   46   49                                                       
CONECT   49   48   50                                                       
CONECT   50   49   51                                                       
CONECT   51   50   52                                                       
CONECT   52   51   53                                                       
CONECT   53   52   54                                                       
CONECT   54   53    9   55                                                  
CONECT   55   54   56   57                                                  
CONECT   56   55                                                            
CONECT   57   55   58                                                       
CONECT   58   57   59   60                                                  
CONECT   59   58                                                            
CONECT   60   58   61   72                                                  
CONECT   61   60   62                                                       
CONECT   62   61   63                                                       
CONECT   63   62   64   65                                                  
CONECT   64   63                                                            
CONECT   65   63   66                                                       
CONECT   66   65   67                                                       
CONECT   67   66   68                                                       
CONECT   68   67   69                                                       
CONECT   69   68                                                            
CONECT   70   11   71   72                                                  
CONECT   71   70                                                            
CONECT   72   70   60   73                                                  
CONECT   73   72                                                            
MASTER        0    0    0    0    0    0    0    0   73    0  150    0
END
Download

3D PDB for HMDB0291307 (CDP-DG(18:2(9Z,11Z)/PGE2))

COMPND    HMDB0291307
HETATM    1  C1  UNL     1      15.789   2.696  -2.657  1.00  0.00           C  
HETATM    2  C2  UNL     1      16.612   1.560  -3.126  1.00  0.00           C  
HETATM    3  C3  UNL     1      16.014   0.203  -3.024  1.00  0.00           C  
HETATM    4  C4  UNL     1      15.702  -0.319  -1.681  1.00  0.00           C  
HETATM    5  C5  UNL     1      14.715   0.470  -0.909  1.00  0.00           C  
HETATM    6  C6  UNL     1      14.470  -0.264   0.437  1.00  0.00           C  
HETATM    7  C7  UNL     1      13.490   0.520   1.187  1.00  0.00           C  
HETATM    8  C8  UNL     1      12.328   0.039   1.562  1.00  0.00           C  
HETATM    9  C9  UNL     1      11.902  -1.299   1.272  1.00  0.00           C  
HETATM   10  C10 UNL     1      10.737  -1.749   1.671  1.00  0.00           C  
HETATM   11  C11 UNL     1       9.708  -1.036   2.437  1.00  0.00           C  
HETATM   12  C12 UNL     1       8.456  -1.017   1.578  1.00  0.00           C  
HETATM   13  C13 UNL     1       7.273  -0.366   2.293  1.00  0.00           C  
HETATM   14  C14 UNL     1       7.499   1.054   2.673  1.00  0.00           C  
HETATM   15  C15 UNL     1       6.515   1.757   3.483  1.00  0.00           C  
HETATM   16  C16 UNL     1       5.121   2.001   3.138  1.00  0.00           C  
HETATM   17  C17 UNL     1       4.261   0.822   2.952  1.00  0.00           C  
HETATM   18  C18 UNL     1       2.826   1.196   2.703  1.00  0.00           C  
HETATM   19  O1  UNL     1       2.002   0.919   3.618  1.00  0.00           O  
HETATM   20  O2  UNL     1       2.366   1.809   1.564  1.00  0.00           O  
HETATM   21  C19 UNL     1       0.977   2.101   1.401  1.00  0.00           C  
HETATM   22  C20 UNL     1       0.192   0.777   1.316  1.00  0.00           C  
HETATM   23  C21 UNL     1       0.773   0.131   0.037  1.00  0.00           C  
HETATM   24  O3  UNL     1       1.098   1.132  -0.877  1.00  0.00           O  
HETATM   25  P1  UNL     1       0.429   0.825  -2.397  1.00  0.00           P  
HETATM   26  O4  UNL     1       1.422   0.115  -3.285  1.00  0.00           O  
HETATM   27  O5  UNL     1       0.065   2.312  -3.145  1.00  0.00           O  
HETATM   28  O6  UNL     1      -0.964  -0.085  -2.167  1.00  0.00           O  
HETATM   29  P2  UNL     1      -1.576  -0.585  -3.633  1.00  0.00           P  
HETATM   30  O7  UNL     1      -1.876   0.670  -4.463  1.00  0.00           O  
HETATM   31  O8  UNL     1      -0.434  -1.474  -4.516  1.00  0.00           O  
HETATM   32  O9  UNL     1      -3.010  -1.443  -3.493  1.00  0.00           O  
HETATM   33  C22 UNL     1      -3.098  -2.238  -2.383  1.00  0.00           C  
HETATM   34  C23 UNL     1      -4.476  -2.000  -1.707  1.00  0.00           C  
HETATM   35  O10 UNL     1      -5.350  -1.980  -2.715  1.00  0.00           O  
HETATM   36  C24 UNL     1      -6.125  -0.927  -3.034  1.00  0.00           C  
HETATM   37  N1  UNL     1      -7.049  -1.426  -4.064  1.00  0.00           N  
HETATM   38  C25 UNL     1      -8.335  -1.083  -4.061  1.00  0.00           C  
HETATM   39  C26 UNL     1      -9.163  -1.600  -5.060  1.00  0.00           C  
HETATM   40  C27 UNL     1      -8.689  -2.444  -6.036  1.00  0.00           C  
HETATM   41  N2  UNL     1      -9.546  -2.976  -7.056  1.00  0.00           N  
HETATM   42  N3  UNL     1      -7.383  -2.747  -5.979  1.00  0.00           N  
HETATM   43  C28 UNL     1      -6.589  -2.254  -5.024  1.00  0.00           C  
HETATM   44  O11 UNL     1      -5.381  -2.609  -5.072  1.00  0.00           O  
HETATM   45  C29 UNL     1      -6.743  -0.160  -1.943  1.00  0.00           C  
HETATM   46  C30 UNL     1      -7.005   1.295  -2.205  1.00  0.00           C  
HETATM   47  C31 UNL     1      -6.685   2.146  -0.992  1.00  0.00           C  
HETATM   48  C32 UNL     1      -5.464   2.199  -0.505  1.00  0.00           C  
HETATM   49  C33 UNL     1      -4.220   2.413  -1.275  1.00  0.00           C  
HETATM   50  C34 UNL     1      -2.967   2.067  -0.541  1.00  0.00           C  
HETATM   51  C35 UNL     1      -2.774   2.793   0.764  1.00  0.00           C  
HETATM   52  C36 UNL     1      -2.072   1.839   1.709  1.00  0.00           C  
HETATM   53  O12 UNL     1      -2.496   1.940   2.894  1.00  0.00           O  
HETATM   54  O13 UNL     1      -1.138   1.051   1.192  1.00  0.00           O  
HETATM   55  C37 UNL     1      -7.801  -0.857  -1.167  1.00  0.00           C  
HETATM   56  O14 UNL     1      -8.582  -0.123  -0.541  1.00  0.00           O  
HETATM   57  C38 UNL     1      -7.914  -2.301  -1.142  1.00  0.00           C  
HETATM   58  C39 UNL     1      -7.781  -3.047   0.104  1.00  0.00           C  
HETATM   59  O15 UNL     1      -8.183  -4.391  -0.194  1.00  0.00           O  
HETATM   60  C40 UNL     1      -6.628  -2.959   1.008  1.00  0.00           C  
HETATM   61  C41 UNL     1      -7.060  -2.343   2.281  1.00  0.00           C  
HETATM   62  C42 UNL     1      -6.402  -1.626   3.135  1.00  0.00           C  
HETATM   63  C43 UNL     1      -6.986  -1.075   4.382  1.00  0.00           C  
HETATM   64  O16 UNL     1      -6.067  -1.064   5.428  1.00  0.00           O  
HETATM   65  C44 UNL     1      -7.710   0.216   4.238  1.00  0.00           C  
HETATM   66  C45 UNL     1      -8.878   0.150   3.299  1.00  0.00           C  
HETATM   67  C46 UNL     1      -9.603   1.466   3.188  1.00  0.00           C  
HETATM   68  C47 UNL     1      -8.742   2.593   2.687  1.00  0.00           C  
HETATM   69  C48 UNL     1      -9.545   3.881   2.610  1.00  0.00           C  
HETATM   70  C49 UNL     1      -5.256  -2.776   0.576  1.00  0.00           C  
HETATM   71  O17 UNL     1      -4.678  -1.500   0.749  1.00  0.00           O  
HETATM   72  C50 UNL     1      -4.820  -3.190  -0.790  1.00  0.00           C  
HETATM   73  O18 UNL     1      -3.602  -3.935  -0.727  1.00  0.00           O  
HETATM   74  H1  UNL     1      14.711   2.455  -2.607  1.00  0.00           H  
HETATM   75  H2  UNL     1      15.876   3.577  -3.378  1.00  0.00           H  
HETATM   76  H3  UNL     1      16.141   3.137  -1.701  1.00  0.00           H  
HETATM   77  H4  UNL     1      16.833   1.750  -4.223  1.00  0.00           H  
HETATM   78  H5  UNL     1      17.616   1.550  -2.590  1.00  0.00           H  
HETATM   79  H6  UNL     1      15.070   0.195  -3.673  1.00  0.00           H  
HETATM   80  H7  UNL     1      16.676  -0.563  -3.560  1.00  0.00           H  
HETATM   81  H8  UNL     1      15.352  -1.383  -1.792  1.00  0.00           H  
HETATM   82  H9  UNL     1      16.665  -0.372  -1.095  1.00  0.00           H  
HETATM   83  H10 UNL     1      13.767   0.602  -1.451  1.00  0.00           H  
HETATM   84  H11 UNL     1      15.106   1.452  -0.569  1.00  0.00           H  
HETATM   85  H12 UNL     1      15.461  -0.265   0.978  1.00  0.00           H  
HETATM   86  H13 UNL     1      14.196  -1.285   0.220  1.00  0.00           H  
HETATM   87  H14 UNL     1      13.739   1.581   1.454  1.00  0.00           H  
HETATM   88  H15 UNL     1      11.653   0.696   2.120  1.00  0.00           H  
HETATM   89  H16 UNL     1      12.561  -1.982   0.699  1.00  0.00           H  
HETATM   90  H17 UNL     1      10.526  -2.801   1.383  1.00  0.00           H  
HETATM   91  H18 UNL     1      10.047  -0.060   2.761  1.00  0.00           H  
HETATM   92  H19 UNL     1       9.468  -1.678   3.330  1.00  0.00           H  
HETATM   93  H20 UNL     1       8.656  -0.479   0.642  1.00  0.00           H  
HETATM   94  H21 UNL     1       8.171  -2.065   1.388  1.00  0.00           H  
HETATM   95  H22 UNL     1       6.495  -0.347   1.457  1.00  0.00           H  
HETATM   96  H23 UNL     1       6.896  -1.017   3.069  1.00  0.00           H  
HETATM   97  H24 UNL     1       8.479   1.068   3.253  1.00  0.00           H  
HETATM   98  H25 UNL     1       7.789   1.671   1.754  1.00  0.00           H  
HETATM   99  H26 UNL     1       6.555   1.240   4.532  1.00  0.00           H  
HETATM  100  H27 UNL     1       7.022   2.759   3.786  1.00  0.00           H  
HETATM  101  H28 UNL     1       5.045   2.648   2.205  1.00  0.00           H  
HETATM  102  H29 UNL     1       4.650   2.627   3.951  1.00  0.00           H  
HETATM  103  H30 UNL     1       4.603   0.175   2.145  1.00  0.00           H  
HETATM  104  H31 UNL     1       4.318   0.194   3.885  1.00  0.00           H  
HETATM  105  H32 UNL     1       0.562   2.701   2.212  1.00  0.00           H  
HETATM  106  H33 UNL     1       0.878   2.567   0.401  1.00  0.00           H  
HETATM  107  H34 UNL     1       0.519   0.120   2.118  1.00  0.00           H  
HETATM  108  H35 UNL     1       0.052  -0.565  -0.422  1.00  0.00           H  
HETATM  109  H36 UNL     1       1.697  -0.406   0.258  1.00  0.00           H  
HETATM  110  H37 UNL     1      -0.897   2.407  -3.256  1.00  0.00           H  
HETATM  111  H38 UNL     1       0.140  -0.825  -5.001  1.00  0.00           H  
HETATM  112  H39 UNL     1      -2.295  -1.971  -1.670  1.00  0.00           H  
HETATM  113  H40 UNL     1      -3.075  -3.289  -2.684  1.00  0.00           H  
HETATM  114  H41 UNL     1      -4.276  -1.102  -1.123  1.00  0.00           H  
HETATM  115  H42 UNL     1      -5.483  -0.194  -3.613  1.00  0.00           H  
HETATM  116  H43 UNL     1      -8.792  -0.431  -3.330  1.00  0.00           H  
HETATM  117  H44 UNL     1     -10.232  -1.347  -5.100  1.00  0.00           H  
HETATM  118  H45 UNL     1      -9.573  -2.662  -8.028  1.00  0.00           H  
HETATM  119  H46 UNL     1     -10.179  -3.745  -6.742  1.00  0.00           H  
HETATM  120  H47 UNL     1      -5.925  -0.085  -1.136  1.00  0.00           H  
HETATM  121  H48 UNL     1      -6.199   1.616  -2.934  1.00  0.00           H  
HETATM  122  H49 UNL     1      -7.996   1.567  -2.539  1.00  0.00           H  
HETATM  123  H50 UNL     1      -7.494   2.725  -0.517  1.00  0.00           H  
HETATM  124  H51 UNL     1      -5.351   2.078   0.587  1.00  0.00           H  
HETATM  125  H52 UNL     1      -4.199   1.844  -2.234  1.00  0.00           H  
HETATM  126  H53 UNL     1      -4.116   3.494  -1.583  1.00  0.00           H  
HETATM  127  H54 UNL     1      -3.014   0.976  -0.313  1.00  0.00           H  
HETATM  128  H55 UNL     1      -2.123   2.256  -1.237  1.00  0.00           H  
HETATM  129  H56 UNL     1      -3.736   3.151   1.189  1.00  0.00           H  
HETATM  130  H57 UNL     1      -2.162   3.696   0.580  1.00  0.00           H  
HETATM  131  H58 UNL     1      -7.369  -2.735  -2.013  1.00  0.00           H  
HETATM  132  H59 UNL     1      -8.989  -2.493  -1.499  1.00  0.00           H  
HETATM  133  H60 UNL     1      -8.696  -2.740   0.721  1.00  0.00           H  
HETATM  134  H61 UNL     1      -7.479  -5.017   0.077  1.00  0.00           H  
HETATM  135  H62 UNL     1      -6.610  -4.066   1.387  1.00  0.00           H  
HETATM  136  H63 UNL     1      -8.118  -2.530   2.550  1.00  0.00           H  
HETATM  137  H64 UNL     1      -5.384  -1.423   2.931  1.00  0.00           H  
HETATM  138  H65 UNL     1      -7.767  -1.831   4.707  1.00  0.00           H  
HETATM  139  H66 UNL     1      -6.331  -0.330   6.065  1.00  0.00           H  
HETATM  140  H67 UNL     1      -8.071   0.585   5.198  1.00  0.00           H  
HETATM  141  H68 UNL     1      -7.032   1.026   3.835  1.00  0.00           H  
HETATM  142  H69 UNL     1      -9.640  -0.596   3.616  1.00  0.00           H  
HETATM  143  H70 UNL     1      -8.584  -0.141   2.257  1.00  0.00           H  
HETATM  144  H71 UNL     1     -10.013   1.780   4.183  1.00  0.00           H  
HETATM  145  H72 UNL     1     -10.476   1.402   2.499  1.00  0.00           H  
HETATM  146  H73 UNL     1      -8.280   2.375   1.708  1.00  0.00           H  
HETATM  147  H74 UNL     1      -7.904   2.801   3.399  1.00  0.00           H  
HETATM  148  H75 UNL     1      -9.113   4.600   1.890  1.00  0.00           H  
HETATM  149  H76 UNL     1      -9.599   4.384   3.593  1.00  0.00           H  
HETATM  150  H77 UNL     1     -10.600   3.665   2.296  1.00  0.00           H  
HETATM  151  H78 UNL     1      -4.554  -3.353   1.283  1.00  0.00           H  
HETATM  152  H79 UNL     1      -3.713  -1.526   0.782  1.00  0.00           H  
HETATM  153  H80 UNL     1      -5.470  -3.913  -1.308  1.00  0.00           H  
HETATM  154  H81 UNL     1      -2.984  -3.465  -0.078  1.00  0.00           H  
CONECT    1    2   74   75   76
CONECT    2    3   77   78
CONECT    3    4   79   80
CONECT    4    5   81   82
CONECT    5    6   83   84
CONECT    6    7   85   86
CONECT    7    8    8   87
CONECT    8    9   88
CONECT    9   10   10   89
CONECT   10   11   90
CONECT   11   12   91   92
CONECT   12   13   93   94
CONECT   13   14   95   96
CONECT   14   15   97   98
CONECT   15   16   99  100
CONECT   16   17  101  102
CONECT   17   18  103  104
CONECT   18   19   19   20
CONECT   20   21
CONECT   21   22  105  106
CONECT   22   23   54  107
CONECT   23   24  108  109
CONECT   24   25
CONECT   25   26   26   27   28
CONECT   27  110
CONECT   28   29
CONECT   29   30   30   31   32
CONECT   31  111
CONECT   32   33
CONECT   33   34  112  113
CONECT   34   35   72  114
CONECT   35   36
CONECT   36   37   45  115
CONECT   37   38   43
CONECT   38   39   39  116
CONECT   39   40  117
CONECT   40   41   42   42
CONECT   41  118  119
CONECT   42   43
CONECT   43   44   44
CONECT   45   46   55  120
CONECT   46   47  121  122
CONECT   47   48   48  123
CONECT   48   49  124
CONECT   49   50  125  126
CONECT   50   51  127  128
CONECT   51   52  129  130
CONECT   52   53   53   54
CONECT   55   56   56   57
CONECT   57   58  131  132
CONECT   58   59   60  133
CONECT   59  134
CONECT   60   61   70  135
CONECT   61   62   62  136
CONECT   62   63  137
CONECT   63   64   65  138
CONECT   64  139
CONECT   65   66  140  141
CONECT   66   67  142  143
CONECT   67   68  144  145
CONECT   68   69  146  147
CONECT   69  148  149  150
CONECT   70   71   72  151
CONECT   71  152
CONECT   72   73  153
CONECT   73  154
END
Download

SMILES for HMDB0291307 (CDP-DG(18:2(9Z,11Z)/PGE2))

CCCCCC\C=C/C=C\CCCCCCCC(=O)OC[C@@H]1COP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@@H](CC=CCCCC(=O)O1)C(=O)C[C@@H](O)[C@H](\C=C\[C@@H](O)CCCCC)[C@H](O)[C@@H]2O)N1C=CC(N)=NC1=O
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INCHI for HMDB0291307 (CDP-DG(18:2(9Z,11Z)/PGE2))

InChI=1S/C50H81N3O18P2/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-23-27-45(57)66-34-38-35-67-72(62,63)71-73(64,65)68-36-43-48(60)47(59)39(30-29-37(54)25-21-6-4-2)41(55)33-42(56)40(26-22-19-20-24-28-46(58)69-38)49(70-43)53-32-31-44(51)52-50(53)61/h10-13,19,22,29-32,37-41,43,47-49,54-55,59-60H,3-9,14-18,20-21,23-28,33-36H2,1-2H3,(H,62,63)(H,64,65)(H2,51,52,61)/b11-10-,13-12-,22-19-,30-29+/t37-,38+,39-,40-,41+,43+,47-,48+,49+/m0/s1
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View in JSmolView Stereo Labels
Synonyms
ValueSource
[(1R,9R,15Z,18R,21R,22S,23S,24S,26R)-4,6,21,23,24-Pentahydroxy-26-(2-hydroxy-4-imino-1,4-dihydropyrimidin-1-yl)-22-[(1E,3S)-3-hydroxyoct-1-en-1-yl]-4,6,11,19-tetraoxo-3,5,7,10,25-pentaoxa-4,6-diphosphabicyclo[16.6.2]hexacos-15-en-9-yl]methyl (9Z,11Z)-octadeca-9,11-dienoic acidGenerator
Chemical FormulaC50H81N3O18P2
Average Molecular Weight1074.149
Monoisotopic Molecular Weight1073.499036776
IUPAC Name[(1R,9R,15Z,18R,21R,22S,23S,24S,26R)-26-(4-amino-2-oxo-1,2-dihydropyrimidin-1-yl)-4,6,21,23,24-pentahydroxy-22-[(1E,3S)-3-hydroxyoct-1-en-1-yl]-4,6,11,19-tetraoxo-3,5,7,10,25-pentaoxa-4lambda5,6lambda5-diphosphabicyclo[16.6.2]hexacos-15-en-9-yl]methyl (9Z,11Z)-octadeca-9,11-dienoate
Traditional Name[(1R,9R,15Z,18R,21R,22S,23S,24S,26R)-26-(4-amino-2-oxopyrimidin-1-yl)-4,6,21,23,24-pentahydroxy-22-[(1E,3S)-3-hydroxyoct-1-en-1-yl]-4,6,11,19-tetraoxo-3,5,7,10,25-pentaoxa-4lambda5,6lambda5-diphosphabicyclo[16.6.2]hexacos-15-en-9-yl]methyl (9Z,11Z)-octadeca-9,11-dienoate
CAS Registry NumberNot Available
SMILES
CCCCCC\C=C/C=C\CCCCCCCC(=O)OC[C@@H]1COP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@@H](CC=CCCCC(=O)O1)C(=O)C[C@@H](O)[C@H](\C=C\[C@@H](O)CCCCC)[C@H](O)[C@@H]2O)N1C=CC(N)=NC1=O
InChI Identifier
InChI=1S/C50H81N3O18P2/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-23-27-45(57)66-34-38-35-67-72(62,63)71-73(64,65)68-36-43-48(60)47(59)39(30-29-37(54)25-21-6-4-2)41(55)33-42(56)40(26-22-19-20-24-28-46(58)69-38)49(70-43)53-32-31-44(51)52-50(53)61/h10-13,19,22,29-32,37-41,43,47-49,54-55,59-60H,3-9,14-18,20-21,23-28,33-36H2,1-2H3,(H,62,63)(H,64,65)(H2,51,52,61)/b11-10-,13-12-,22-19-,30-29+/t37-,38+,39-,40-,41+,43+,47-,48+,49+/m0/s1
InChI KeyMEALNJQPRZPMJT-UXBOEBHYSA-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
logP3.83ALOGPS
logP6.44ChemAxon
logS-4.3ALOGPS
pKa (Strongest Acidic)1.87ChemAxon
pKa (Strongest Basic)0.3ChemAxon
Physiological Charge-2ChemAxon
Hydrogen Acceptor Count15ChemAxon
Hydrogen Donor Count7ChemAxon
Polar Surface Area320.8 ŲChemAxon
Rotatable Bond Count24ChemAxon
Refractivity274.05 m³·mol⁻¹ChemAxon
Polarizability114.57 ųChemAxon
Number of Rings3ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
AllCCS[M+H]+312.22832859911
AllCCS[M+H-H2O]+312.76832859911
AllCCS[M+Na]+311.53332859911
AllCCS[M+NH4]+311.69332859911
AllCCS[M-H]-301.39532859911
AllCCS[M+Na-2H]-307.94632859911
AllCCS[M+HCOO]-315.04632859911
DeepCCS[M+H]+308.68430932474
DeepCCS[M-H]-306.96130932474
DeepCCS[M-2H]-342.21830932474
DeepCCS[M+Na]+315.68830932474

Predicted Kovats Retention Indices

Not Available
Spectra

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - CDP-DG(18:2(9Z,11Z)/PGE2) 10V, Positive-QTOFsplash10-0c00-9400000001-cdb4c6262c9c298559822021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - CDP-DG(18:2(9Z,11Z)/PGE2) 20V, Positive-QTOFsplash10-08g0-9100000006-e3e9ba266aef6517c0572021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - CDP-DG(18:2(9Z,11Z)/PGE2) 40V, Positive-QTOFsplash10-00dl-9600001610-c98fd44523d330f4a8e82021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - CDP-DG(18:2(9Z,11Z)/PGE2) 10V, Negative-QTOFsplash10-00di-9000000000-c00323ab3bdc555e45842021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - CDP-DG(18:2(9Z,11Z)/PGE2) 20V, Negative-QTOFsplash10-0it9-9330000313-5a871dee0dbeb14d9a6a2021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - CDP-DG(18:2(9Z,11Z)/PGE2) 40V, Negative-QTOFsplash10-03kc-9560000401-1b3752028e28532e31ab2021-10-21Wishart 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 ]