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Showing metabocard for PA(i-20:0/LTE4) (HMDB0268176)

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IdentificationTaxonomyOntologyPhysical propertiesSpectraBiological propertiesConcentrationsLinksReferencesenzymes (61) Show 61 proteinsXML
enzymes (61) Show 61 proteins
Record Information
Version5.0
StatusPredicted
Creation Date2021-09-12 14:14:39 UTC
Update Date2022-11-30 19:57:04 UTC
HMDB IDHMDB0268176
Secondary Accession NumbersNone
Metabolite Identification
Common NamePA(i-20:0/LTE4)
DescriptionPA(i-20:0/LTE4) is an oxidized phosphatidic acid (PA). Oxidized phosphatidic acids are glycerophospholipids in which a phosphate moiety occupies a glycerol substitution site and at least one of the fatty acyl chains has undergone oxidation. As all oxidized lipids, oxidized phosphatidic acids 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, phosphatidic acids 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. PA(i-20:0/LTE4), in particular, consists of one chain of one 18-methylnonadecanoyl at the C-1 position and one chain of Leukotriene E4 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 PAs can be synthesized via three different routes. In one route, the oxidized PA is synthetized de novo following the same mechanisms as for PAs 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 PA backbone, mainly through the action of LOX (PMID: 33329396 ).
Structure
Thumb
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0268176 (PA(i-20:0/LTE4))


  Mrv1652309122116142D          

 60 59  0  0  1  0            999 V2000
   18.3681  -18.7506    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.2122  -19.5608    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   19.0223  -19.7167    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.4020  -19.4049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.0563  -20.3709    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.2767  -20.6409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1208  -21.4511    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.3412  -21.7211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7176  -21.1810    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.9380  -21.4511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7821  -22.2612    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.3144  -20.9110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5349  -21.1810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9112  -20.6409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1317  -20.9110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5080  -20.3709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7285  -20.6409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1048  -20.1008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3253  -20.3709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7016  -19.8308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9221  -20.1008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2984  -19.5608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5189  -19.8308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.1157  -19.5608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4921  -19.0207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125  -19.2907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0889  -18.7506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3093  -19.0207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2448  -17.9405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7444  -21.9912    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.5240  -21.7211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6799  -20.9110    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.1476  -22.2612    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   18.9917  -23.0713    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.9272  -21.9912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5508  -22.5313    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   21.3304  -22.2612    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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   22.7336  -22.5313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.3572  -23.0713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.1368  -22.8013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   25.5399  -23.0713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.6959  -22.2612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.4754  -21.9912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.6313  -21.1810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.0077  -20.6409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.1636  -19.8308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.5399  -19.2907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.6959  -18.4806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.0722  -17.9405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4863  -21.4511    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   20.8626  -20.9110    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.2658  -21.1810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.4217  -20.3709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2013  -20.1008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.3572  -19.2907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7336  -18.7506    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.1368  -19.0207    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
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  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
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 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
  7 31  1  6  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 32 34  1  0  0  0  0
 34 35  1  6  0  0  0
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 57 58  1  0  0  0  0
 58 59  2  0  0  0  0
 58 60  1  0  0  0  0
M  END
Download

3D MOL for HMDB0268176 (PA(i-20:0/LTE4))

HMDB0268176
     RDKit          3D
PA(i-20:0/LTE4)
142141  0  0  0  0  0  0  0  0999 V2000
  -13.0835   -3.9744   -0.7528 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7005   -4.3785   -1.0492 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9422   -3.4917   -1.9466 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7075   -2.1250   -1.4696 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8307   -1.1717   -1.2915 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.5353   -0.8612   -2.5451 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.6578    0.3367   -3.0698 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1138    1.5897   -2.5010 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1553    2.1892   -3.4584 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9055    2.3874   -3.1544 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3536    2.0429   -1.8747 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0755    2.2365   -1.5197 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6133    1.8520   -0.2030 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3891    2.0002    0.2610 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0443    1.5549    1.6458 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.9498    0.1286    1.7116 S   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6126   -1.2773    0.7479 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2879   -0.9394   -0.7154 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.7926   -1.9236   -1.6373 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7687   -1.1051   -0.7700 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2377   -1.5486   -1.7995 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0045   -0.7754    0.3215 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5892   -0.9188    0.3967 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2886   -2.1055    1.3094 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0296   -2.3014    1.5012 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717   -2.5074    0.6186 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8197   -2.5033   -0.5849 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4548   -2.7307    1.1473 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0959   -1.5261    1.6902 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3775   -0.3994    0.7682 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3370   -0.8153   -0.3529 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5930   -1.3977    0.2780 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2848   -0.4725    1.2261 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4509   -1.1921    1.8389 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.1072   -0.3969    0.2236 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2007   -0.7727   -0.7620 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2901   -1.5693   -0.0845 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9369   -0.7902    1.0503 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9790   -1.5661    1.7482 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1585   -2.0807    1.0696 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1820   -1.2261    0.4646 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7058   -0.3536   -0.6480 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8892    0.4528   -1.2300 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8924   -0.5569   -1.7406 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4304    1.3638   -2.3397 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9675    0.3177    0.8888 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2224    1.4322    0.0785 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4341    2.7723    0.7571 P   0  0  0  0  0  5  0  0  0  0  0  0
    0.9920    2.3554    1.0264 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2441    3.1741    2.1774 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4433    4.0170   -0.3697 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3846    2.7103    2.3480 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.2755    3.1105    1.6206 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2231    3.7654    2.9241 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1159    4.4729    1.9731 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8951    5.5969    2.6996 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7639    6.2218    1.6732 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7866    5.8109    0.4952 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5960    7.3022    1.9998 O   0  0  0  0  0  0  0  0  0  0  0  0
  -13.1654   -3.5432    0.2760 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.7301   -4.9327   -0.7457 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.5241   -3.3542   -1.5268 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7013   -5.4516   -1.4071 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1098   -4.3865   -0.0575 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9337   -3.9965   -2.1439 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4396   -3.4999   -2.9668 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1513   -2.1237   -0.4702 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9626   -1.6009   -2.1415 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3718   -0.2396   -0.8338 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.5516   -1.5199   -0.5311 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.9942   -1.7086   -3.0898 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.2200    0.4025   -4.0263 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.9733    2.3558   -2.4117 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7592    1.4690   -1.4840 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5484    2.4737   -4.4678 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2399    2.8390   -3.9157 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9486    1.5993   -1.0921 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4324    2.6790   -2.2551 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3231    1.3909    0.5008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6583    2.4474   -0.3863 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9600    1.3042    2.2255 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6791   -1.4366    0.9153 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0644   -2.1987    1.0132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6076    0.0453   -0.9757 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6844   -2.8972   -1.2234 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2325   -1.9608   -2.5225 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2644   -1.2457   -0.6234 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7650   -1.8548    2.3022 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8688   -2.9883    0.9424 H   0  0  0  0  0  0  0  0  0  0  0  0
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 60142  1  0
M  END
Download

3D SDF for HMDB0268176 (PA(i-20:0/LTE4))


  Mrv1652309122116142D          

 60 59  0  0  1  0            999 V2000
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M  END
> <DATABASE_ID>
HMDB0268176

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCC\C=C/C\C=C/C=C/C=C/[C@@H](SC[C@H](N)C(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCCCC(C)C)COP(O)(O)=O)[C@@H](O)CCCC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C46H82NO11PS/c1-4-5-6-7-8-9-10-16-19-22-25-28-33-43(42(48)32-30-34-44(49)50)60-38-41(47)46(52)58-40(37-57-59(53,54)55)36-56-45(51)35-29-26-23-20-17-14-12-11-13-15-18-21-24-27-31-39(2)3/h8-9,16,19,22,25,28,33,39-43,48H,4-7,10-15,17-18,20-21,23-24,26-27,29-32,34-38,47H2,1-3H3,(H,49,50)(H2,53,54,55)/b9-8-,19-16-,25-22+,33-28+/t40-,41+,42+,43-/m1/s1

> <INCHI_KEY>
ZJWIJIRBFHTAFS-HRDCRQLTSA-N

> <FORMULA>
C46H82NO11PS

> <MOLECULAR_WEIGHT>
888.19

> <EXACT_MASS>
887.534620636

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
142

> <JCHEM_AVERAGE_POLARIZABILITY>
105.8061240023862

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(5S,6R,7E,9E,11Z,14Z)-6-{[(2R)-2-amino-3-{[(2R)-1-[(18-methylnonadecanoyl)oxy]-3-(phosphonooxy)propan-2-yl]oxy}-3-oxopropyl]sulfanyl}-5-hydroxyicosa-7,9,11,14-tetraenoic acid

> <ALOGPS_LOGP>
4.74

> <JCHEM_LOGP>
10.566906361569158

> <ALOGPS_LOGS>
-7.05

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
4.148846618899219

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.316613035662182

> <JCHEM_PKA_STRONGEST_BASIC>
7.110359220127632

> <JCHEM_POLAR_SURFACE_AREA>
202.91

> <JCHEM_REFRACTIVITY>
247.45950000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
43

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.95e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(5S,6R,7E,9E,11Z,14Z)-6-{[(2R)-2-amino-3-{[(2R)-1-[(18-methylnonadecanoyl)oxy]-3-(phosphonooxy)propan-2-yl]oxy}-3-oxopropyl]sulfanyl}-5-hydroxyicosa-7,9,11,14-tetraenoic acid

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0268176 (PA(i-20:0/LTE4))

HMDB0268176
     RDKit          3D
PA(i-20:0/LTE4)
142141  0  0  0  0  0  0  0  0999 V2000
  -13.0835   -3.9744   -0.7528 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

PDB for HMDB0268176 (PA(i-20:0/LTE4))

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      34.287 -35.001   0.000  0.00  0.00           O+0
HETATM    2  P   UNK     0      33.996 -36.513   0.000  0.00  0.00           P+0
HETATM    3  O   UNK     0      35.508 -36.804   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0      32.484 -36.222   0.000  0.00  0.00           O+0
HETATM    5  O   UNK     0      33.705 -38.026   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0      32.250 -38.530   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      31.959 -40.042   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      30.504 -40.546   0.000  0.00  0.00           C+0
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HETATM   11  O   UNK     0      27.593 -41.554   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0      26.720 -39.034   0.000  0.00  0.00           C+0
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HETATM   18  C   UNK     0      18.862 -37.522   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      17.407 -38.026   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      16.243 -37.018   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      14.788 -37.522   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      13.624 -36.513   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      12.169 -37.018   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      11.004 -36.009   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       9.549 -36.513   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       8.385 -35.505   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       6.930 -36.009   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       5.766 -35.001   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       4.311 -35.505   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       6.057 -33.489   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      33.123 -41.050   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0      34.578 -40.546   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      34.869 -39.034   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0      35.742 -41.554   0.000  0.00  0.00           C+0
HETATM   35  N   UNK     0      35.451 -43.067   0.000  0.00  0.00           N+0
HETATM   36  C   UNK     0      37.197 -41.050   0.000  0.00  0.00           C+0
HETATM   37  S   UNK     0      38.362 -42.058   0.000  0.00  0.00           S+0
HETATM   38  C   UNK     0      39.817 -41.554   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      40.981 -42.562   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      42.436 -42.058   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      43.600 -43.067   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      45.055 -42.562   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      46.219 -43.571   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      47.675 -43.067   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      47.966 -41.554   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      49.421 -41.050   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      49.712 -39.538   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      48.548 -38.530   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      48.839 -37.018   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      47.675 -36.009   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      47.966 -34.497   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      46.801 -33.489   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      40.108 -40.042   0.000  0.00  0.00           C+0
HETATM   54  O   UNK     0      38.944 -39.034   0.000  0.00  0.00           O+0
HETATM   55  C   UNK     0      41.563 -39.538   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0      41.854 -38.026   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0      43.309 -37.522   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0      43.600 -36.009   0.000  0.00  0.00           C+0
HETATM   59  O   UNK     0      42.436 -35.001   0.000  0.00  0.00           O+0
HETATM   60  O   UNK     0      45.055 -35.505   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    4    5                                             
CONECT    3    2                                                            
CONECT    4    2                                                            
CONECT    5    2    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8   31                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
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   30                                                  
CONECT   29   28                                                            
CONECT   30   28                                                            
CONECT   31    7   32                                                       
CONECT   32   31   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   39   53                                                  
CONECT   39   38   40                                                       
CONECT   40   39   41                                                       
CONECT   41   40   42                                                       
CONECT   42   41   43                                                       
CONECT   43   42   44                                                       
CONECT   44   43   45                                                       
CONECT   45   44   46                                                       
CONECT   46   45   47                                                       
CONECT   47   46   48                                                       
CONECT   48   47   49                                                       
CONECT   49   48   50                                                       
CONECT   50   49   51                                                       
CONECT   51   50   52                                                       
CONECT   52   51                                                            
CONECT   53   38   54   55                                                  
CONECT   54   53                                                            
CONECT   55   53   56                                                       
CONECT   56   55   57                                                       
CONECT   57   56   58                                                       
CONECT   58   57   59   60                                                  
CONECT   59   58                                                            
CONECT   60   58                                                            
MASTER        0    0    0    0    0    0    0    0   60    0  118    0
END
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3D PDB for HMDB0268176 (PA(i-20:0/LTE4))

COMPND    HMDB0268176
HETATM    1  C1  UNL     1     -13.083  -3.974  -0.753  1.00  0.00           C  
HETATM    2  C2  UNL     1     -11.700  -4.379  -1.049  1.00  0.00           C  
HETATM    3  C3  UNL     1     -10.942  -3.492  -1.947  1.00  0.00           C  
HETATM    4  C4  UNL     1     -10.708  -2.125  -1.470  1.00  0.00           C  
HETATM    5  C5  UNL     1     -11.831  -1.172  -1.292  1.00  0.00           C  
HETATM    6  C6  UNL     1     -12.535  -0.861  -2.545  1.00  0.00           C  
HETATM    7  C7  UNL     1     -12.658   0.337  -3.070  1.00  0.00           C  
HETATM    8  C8  UNL     1     -12.114   1.590  -2.501  1.00  0.00           C  
HETATM    9  C9  UNL     1     -11.155   2.189  -3.458  1.00  0.00           C  
HETATM   10  C10 UNL     1      -9.905   2.387  -3.154  1.00  0.00           C  
HETATM   11  C11 UNL     1      -9.354   2.043  -1.875  1.00  0.00           C  
HETATM   12  C12 UNL     1      -8.076   2.236  -1.520  1.00  0.00           C  
HETATM   13  C13 UNL     1      -7.613   1.852  -0.203  1.00  0.00           C  
HETATM   14  C14 UNL     1      -6.389   2.000   0.261  1.00  0.00           C  
HETATM   15  C15 UNL     1      -6.044   1.555   1.646  1.00  0.00           C  
HETATM   16  S1  UNL     1      -4.950   0.129   1.712  1.00  0.00           S  
HETATM   17  C16 UNL     1      -5.613  -1.277   0.748  1.00  0.00           C  
HETATM   18  C17 UNL     1      -5.288  -0.939  -0.715  1.00  0.00           C  
HETATM   19  N1  UNL     1      -5.793  -1.924  -1.637  1.00  0.00           N  
HETATM   20  C18 UNL     1      -3.769  -1.105  -0.770  1.00  0.00           C  
HETATM   21  O1  UNL     1      -3.238  -1.549  -1.799  1.00  0.00           O  
HETATM   22  O2  UNL     1      -3.005  -0.775   0.321  1.00  0.00           O  
HETATM   23  C19 UNL     1      -1.589  -0.919   0.397  1.00  0.00           C  
HETATM   24  C20 UNL     1      -1.289  -2.106   1.309  1.00  0.00           C  
HETATM   25  O3  UNL     1       0.030  -2.301   1.501  1.00  0.00           O  
HETATM   26  C21 UNL     1       1.072  -2.507   0.619  1.00  0.00           C  
HETATM   27  O4  UNL     1       0.820  -2.503  -0.585  1.00  0.00           O  
HETATM   28  C22 UNL     1       2.455  -2.731   1.147  1.00  0.00           C  
HETATM   29  C23 UNL     1       3.096  -1.526   1.690  1.00  0.00           C  
HETATM   30  C24 UNL     1       3.377  -0.399   0.768  1.00  0.00           C  
HETATM   31  C25 UNL     1       4.337  -0.815  -0.353  1.00  0.00           C  
HETATM   32  C26 UNL     1       5.593  -1.398   0.278  1.00  0.00           C  
HETATM   33  C27 UNL     1       6.285  -0.472   1.226  1.00  0.00           C  
HETATM   34  C28 UNL     1       7.451  -1.192   1.839  1.00  0.00           C  
HETATM   35  C29 UNL     1       8.505  -1.620   0.868  1.00  0.00           C  
HETATM   36  C30 UNL     1       9.107  -0.397   0.224  1.00  0.00           C  
HETATM   37  C31 UNL     1      10.201  -0.773  -0.762  1.00  0.00           C  
HETATM   38  C32 UNL     1      11.290  -1.569  -0.084  1.00  0.00           C  
HETATM   39  C33 UNL     1      11.937  -0.790   1.050  1.00  0.00           C  
HETATM   40  C34 UNL     1      12.979  -1.566   1.748  1.00  0.00           C  
HETATM   41  C35 UNL     1      14.158  -2.081   1.070  1.00  0.00           C  
HETATM   42  C36 UNL     1      15.182  -1.226   0.465  1.00  0.00           C  
HETATM   43  C37 UNL     1      14.706  -0.354  -0.648  1.00  0.00           C  
HETATM   44  C38 UNL     1      15.889   0.453  -1.230  1.00  0.00           C  
HETATM   45  C39 UNL     1      16.892  -0.557  -1.741  1.00  0.00           C  
HETATM   46  C40 UNL     1      15.430   1.364  -2.340  1.00  0.00           C  
HETATM   47  C41 UNL     1      -0.967   0.318   0.889  1.00  0.00           C  
HETATM   48  O5  UNL     1      -1.222   1.432   0.078  1.00  0.00           O  
HETATM   49  P1  UNL     1      -0.434   2.772   0.757  1.00  0.00           P  
HETATM   50  O6  UNL     1       0.992   2.355   1.026  1.00  0.00           O  
HETATM   51  O7  UNL     1      -1.244   3.174   2.177  1.00  0.00           O  
HETATM   52  O8  UNL     1      -0.443   4.017  -0.370  1.00  0.00           O  
HETATM   53  C42 UNL     1      -5.385   2.710   2.348  1.00  0.00           C  
HETATM   54  O9  UNL     1      -4.276   3.111   1.621  1.00  0.00           O  
HETATM   55  C43 UNL     1      -6.223   3.765   2.924  1.00  0.00           C  
HETATM   56  C44 UNL     1      -7.116   4.473   1.973  1.00  0.00           C  
HETATM   57  C45 UNL     1      -7.895   5.597   2.700  1.00  0.00           C  
HETATM   58  C46 UNL     1      -8.764   6.222   1.673  1.00  0.00           C  
HETATM   59  O10 UNL     1      -8.787   5.811   0.495  1.00  0.00           O  
HETATM   60  O11 UNL     1      -9.596   7.302   2.000  1.00  0.00           O  
HETATM   61  H1  UNL     1     -13.165  -3.543   0.276  1.00  0.00           H  
HETATM   62  H2  UNL     1     -13.730  -4.933  -0.746  1.00  0.00           H  
HETATM   63  H3  UNL     1     -13.524  -3.354  -1.527  1.00  0.00           H  
HETATM   64  H4  UNL     1     -11.701  -5.452  -1.407  1.00  0.00           H  
HETATM   65  H5  UNL     1     -11.110  -4.387  -0.058  1.00  0.00           H  
HETATM   66  H6  UNL     1      -9.934  -3.997  -2.144  1.00  0.00           H  
HETATM   67  H7  UNL     1     -11.440  -3.500  -2.967  1.00  0.00           H  
HETATM   68  H8  UNL     1     -10.151  -2.124  -0.470  1.00  0.00           H  
HETATM   69  H9  UNL     1      -9.963  -1.601  -2.141  1.00  0.00           H  
HETATM   70  H10 UNL     1     -11.372  -0.240  -0.834  1.00  0.00           H  
HETATM   71  H11 UNL     1     -12.552  -1.520  -0.531  1.00  0.00           H  
HETATM   72  H12 UNL     1     -12.994  -1.709  -3.090  1.00  0.00           H  
HETATM   73  H13 UNL     1     -13.220   0.403  -4.026  1.00  0.00           H  
HETATM   74  H14 UNL     1     -12.973   2.356  -2.412  1.00  0.00           H  
HETATM   75  H15 UNL     1     -11.759   1.469  -1.484  1.00  0.00           H  
HETATM   76  H16 UNL     1     -11.548   2.474  -4.468  1.00  0.00           H  
HETATM   77  H17 UNL     1      -9.240   2.839  -3.916  1.00  0.00           H  
HETATM   78  H18 UNL     1      -9.949   1.599  -1.092  1.00  0.00           H  
HETATM   79  H19 UNL     1      -7.432   2.679  -2.255  1.00  0.00           H  
HETATM   80  H20 UNL     1      -8.323   1.391   0.501  1.00  0.00           H  
HETATM   81  H21 UNL     1      -5.658   2.447  -0.386  1.00  0.00           H  
HETATM   82  H22 UNL     1      -6.960   1.304   2.226  1.00  0.00           H  
HETATM   83  H23 UNL     1      -6.679  -1.437   0.915  1.00  0.00           H  
HETATM   84  H24 UNL     1      -5.064  -2.199   1.013  1.00  0.00           H  
HETATM   85  H25 UNL     1      -5.608   0.045  -0.976  1.00  0.00           H  
HETATM   86  H26 UNL     1      -5.684  -2.897  -1.223  1.00  0.00           H  
HETATM   87  H27 UNL     1      -5.232  -1.961  -2.522  1.00  0.00           H  
HETATM   88  H28 UNL     1      -1.264  -1.246  -0.623  1.00  0.00           H  
HETATM   89  H29 UNL     1      -1.765  -1.855   2.302  1.00  0.00           H  
HETATM   90  H30 UNL     1      -1.869  -2.988   0.942  1.00  0.00           H  
HETATM   91  H31 UNL     1       3.062  -3.099   0.279  1.00  0.00           H  
HETATM   92  H32 UNL     1       2.452  -3.589   1.876  1.00  0.00           H  
HETATM   93  H33 UNL     1       2.408  -1.109   2.490  1.00  0.00           H  
HETATM   94  H34 UNL     1       3.995  -1.835   2.287  1.00  0.00           H  
HETATM   95  H35 UNL     1       2.423  -0.116   0.253  1.00  0.00           H  
HETATM   96  H36 UNL     1       3.748   0.488   1.278  1.00  0.00           H  
HETATM   97  H37 UNL     1       3.906  -1.545  -1.032  1.00  0.00           H  
HETATM   98  H38 UNL     1       4.620   0.094  -0.897  1.00  0.00           H  
HETATM   99  H39 UNL     1       5.393  -2.398   0.685  1.00  0.00           H  
HETATM  100  H40 UNL     1       6.291  -1.542  -0.598  1.00  0.00           H  
HETATM  101  H41 UNL     1       6.646   0.440   0.716  1.00  0.00           H  
HETATM  102  H42 UNL     1       5.617  -0.107   2.040  1.00  0.00           H  
HETATM  103  H43 UNL     1       7.883  -0.614   2.691  1.00  0.00           H  
HETATM  104  H44 UNL     1       7.033  -2.128   2.329  1.00  0.00           H  
HETATM  105  H45 UNL     1       8.040  -2.236   0.070  1.00  0.00           H  
HETATM  106  H46 UNL     1       9.285  -2.211   1.415  1.00  0.00           H  
HETATM  107  H47 UNL     1       8.311   0.102  -0.367  1.00  0.00           H  
HETATM  108  H48 UNL     1       9.471   0.302   0.996  1.00  0.00           H  
HETATM  109  H49 UNL     1       9.801  -1.268  -1.647  1.00  0.00           H  
HETATM  110  H50 UNL     1      10.656   0.199  -1.101  1.00  0.00           H  
HETATM  111  H51 UNL     1      12.077  -1.772  -0.831  1.00  0.00           H  
HETATM  112  H52 UNL     1      10.934  -2.557   0.265  1.00  0.00           H  
HETATM  113  H53 UNL     1      11.080  -0.706   1.829  1.00  0.00           H  
HETATM  114  H54 UNL     1      12.119   0.234   0.785  1.00  0.00           H  
HETATM  115  H55 UNL     1      13.334  -0.922   2.610  1.00  0.00           H  
HETATM  116  H56 UNL     1      12.452  -2.466   2.215  1.00  0.00           H  
HETATM  117  H57 UNL     1      14.722  -2.707   1.869  1.00  0.00           H  
HETATM  118  H58 UNL     1      13.885  -2.951   0.350  1.00  0.00           H  
HETATM  119  H59 UNL     1      15.679  -0.536   1.207  1.00  0.00           H  
HETATM  120  H60 UNL     1      16.082  -1.841   0.103  1.00  0.00           H  
HETATM  121  H61 UNL     1      14.184  -0.888  -1.453  1.00  0.00           H  
HETATM  122  H62 UNL     1      14.056   0.439  -0.234  1.00  0.00           H  
HETATM  123  H63 UNL     1      16.294   1.061  -0.405  1.00  0.00           H  
HETATM  124  H64 UNL     1      17.549  -0.802  -0.855  1.00  0.00           H  
HETATM  125  H65 UNL     1      16.407  -1.496  -2.055  1.00  0.00           H  
HETATM  126  H66 UNL     1      17.496  -0.104  -2.550  1.00  0.00           H  
HETATM  127  H67 UNL     1      14.511   1.023  -2.835  1.00  0.00           H  
HETATM  128  H68 UNL     1      15.287   2.400  -1.971  1.00  0.00           H  
HETATM  129  H69 UNL     1      16.230   1.452  -3.130  1.00  0.00           H  
HETATM  130  H70 UNL     1       0.157   0.249   0.916  1.00  0.00           H  
HETATM  131  H71 UNL     1      -1.259   0.551   1.937  1.00  0.00           H  
HETATM  132  H72 UNL     1      -1.501   4.147   2.138  1.00  0.00           H  
HETATM  133  H73 UNL     1      -0.227   3.696  -1.268  1.00  0.00           H  
HETATM  134  H74 UNL     1      -4.913   2.170   3.290  1.00  0.00           H  
HETATM  135  H75 UNL     1      -4.027   2.527   0.876  1.00  0.00           H  
HETATM  136  H76 UNL     1      -5.540   4.549   3.358  1.00  0.00           H  
HETATM  137  H77 UNL     1      -6.843   3.338   3.755  1.00  0.00           H  
HETATM  138  H78 UNL     1      -6.627   4.923   1.112  1.00  0.00           H  
HETATM  139  H79 UNL     1      -7.965   3.769   1.695  1.00  0.00           H  
HETATM  140  H80 UNL     1      -7.184   6.369   3.068  1.00  0.00           H  
HETATM  141  H81 UNL     1      -8.528   5.181   3.502  1.00  0.00           H  
HETATM  142  H82 UNL     1      -9.890   7.957   1.277  1.00  0.00           H  
CONECT    1    2   61   62   63
CONECT    2    3   64   65
CONECT    3    4   66   67
CONECT    4    5   68   69
CONECT    5    6   70   71
CONECT    6    7    7   72
CONECT    7    8   73
CONECT    8    9   74   75
CONECT    9   10   10   76
CONECT   10   11   77
CONECT   11   12   12   78
CONECT   12   13   79
CONECT   13   14   14   80
CONECT   14   15   81
CONECT   15   16   53   82
CONECT   16   17
CONECT   17   18   83   84
CONECT   18   19   20   85
CONECT   19   86   87
CONECT   20   21   21   22
CONECT   22   23
CONECT   23   24   47   88
CONECT   24   25   89   90
CONECT   25   26
CONECT   26   27   27   28
CONECT   28   29   91   92
CONECT   29   30   93   94
CONECT   30   31   95   96
CONECT   31   32   97   98
CONECT   32   33   99  100
CONECT   33   34  101  102
CONECT   34   35  103  104
CONECT   35   36  105  106
CONECT   36   37  107  108
CONECT   37   38  109  110
CONECT   38   39  111  112
CONECT   39   40  113  114
CONECT   40   41  115  116
CONECT   41   42  117  118
CONECT   42   43  119  120
CONECT   43   44  121  122
CONECT   44   45   46  123
CONECT   45  124  125  126
CONECT   46  127  128  129
CONECT   47   48  130  131
CONECT   48   49
CONECT   49   50   50   51   52
CONECT   51  132
CONECT   52  133
CONECT   53   54   55  134
CONECT   54  135
CONECT   55   56  136  137
CONECT   56   57  138  139
CONECT   57   58  140  141
CONECT   58   59   59   60
CONECT   60  142
END
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SMILES for HMDB0268176 (PA(i-20:0/LTE4))

CCCCC\C=C/C\C=C/C=C/C=C/[C@@H](SC[C@H](N)C(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCCCC(C)C)COP(O)(O)=O)[C@@H](O)CCCC(O)=O
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INCHI for HMDB0268176 (PA(i-20:0/LTE4))

InChI=1S/C46H82NO11PS/c1-4-5-6-7-8-9-10-16-19-22-25-28-33-43(42(48)32-30-34-44(49)50)60-38-41(47)46(52)58-40(37-57-59(53,54)55)36-56-45(51)35-29-26-23-20-17-14-12-11-13-15-18-21-24-27-31-39(2)3/h8-9,16,19,22,25,28,33,39-43,48H,4-7,10-15,17-18,20-21,23-24,26-27,29-32,34-38,47H2,1-3H3,(H,49,50)(H2,53,54,55)/b9-8-,19-16-,25-22+,33-28+/t40-,41+,42+,43-/m1/s1
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View in JSmolView Stereo Labels
Synonyms
ValueSource
(5S,6R,7E,9E,11Z,14Z)-6-{[(2R)-2-amino-3-{[(2R)-1-[(18-methylnonadecanoyl)oxy]-3-(phosphonooxy)propan-2-yl]oxy}-3-oxopropyl]sulfanyl}-5-hydroxyicosa-7,9,11,14-tetraenoateGenerator
(5S,6R,7E,9E,11Z,14Z)-6-{[(2R)-2-amino-3-{[(2R)-1-[(18-methylnonadecanoyl)oxy]-3-(phosphonooxy)propan-2-yl]oxy}-3-oxopropyl]sulphanyl}-5-hydroxyicosa-7,9,11,14-tetraenoateGenerator
(5S,6R,7E,9E,11Z,14Z)-6-{[(2R)-2-amino-3-{[(2R)-1-[(18-methylnonadecanoyl)oxy]-3-(phosphonooxy)propan-2-yl]oxy}-3-oxopropyl]sulphanyl}-5-hydroxyicosa-7,9,11,14-tetraenoic acidGenerator
Chemical FormulaC46H82NO11PS
Average Molecular Weight888.19
Monoisotopic Molecular Weight887.534620636
IUPAC Name(5S,6R,7E,9E,11Z,14Z)-6-{[(2R)-2-amino-3-{[(2R)-1-[(18-methylnonadecanoyl)oxy]-3-(phosphonooxy)propan-2-yl]oxy}-3-oxopropyl]sulfanyl}-5-hydroxyicosa-7,9,11,14-tetraenoic acid
Traditional Name(5S,6R,7E,9E,11Z,14Z)-6-{[(2R)-2-amino-3-{[(2R)-1-[(18-methylnonadecanoyl)oxy]-3-(phosphonooxy)propan-2-yl]oxy}-3-oxopropyl]sulfanyl}-5-hydroxyicosa-7,9,11,14-tetraenoic acid
CAS Registry NumberNot Available
SMILES
CCCCC\C=C/C\C=C/C=C/C=C/[C@@H](SC[C@H](N)C(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCCCC(C)C)COP(O)(O)=O)[C@@H](O)CCCC(O)=O
InChI Identifier
InChI=1S/C46H82NO11PS/c1-4-5-6-7-8-9-10-16-19-22-25-28-33-43(42(48)32-30-34-44(49)50)60-38-41(47)46(52)58-40(37-57-59(53,54)55)36-56-45(51)35-29-26-23-20-17-14-12-11-13-15-18-21-24-27-31-39(2)3/h8-9,16,19,22,25,28,33,39-43,48H,4-7,10-15,17-18,20-21,23-24,26-27,29-32,34-38,47H2,1-3H3,(H,49,50)(H2,53,54,55)/b9-8-,19-16-,25-22+,33-28+/t40-,41+,42+,43-/m1/s1
InChI KeyZJWIJIRBFHTAFS-HRDCRQLTSA-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
logP4.74ALOGPS
logP10.57ChemAxon
logS-7ALOGPS
pKa (Strongest Acidic)1.32ChemAxon
pKa (Strongest Basic)7.11ChemAxon
Physiological Charge-2ChemAxon
Hydrogen Acceptor Count9ChemAxon
Hydrogen Donor Count5ChemAxon
Polar Surface Area202.91 ŲChemAxon
Rotatable Bond Count43ChemAxon
Refractivity247.46 m³·mol⁻¹ChemAxon
Polarizability105.81 ųChemAxon
Number of Rings0ChemAxon
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]+306.95632859911
AllCCS[M+H-H2O]+307.1232859911
AllCCS[M+Na]+306.71332859911
AllCCS[M+NH4]+306.77232859911
AllCCS[M-H]-285.73132859911
AllCCS[M+Na-2H]-292.80532859911
AllCCS[M+HCOO]-300.53832859911
DeepCCS[M+H]+291.19830932474
DeepCCS[M-H]-289.04530932474
DeepCCS[M-2H]-323.06930932474
DeepCCS[M+Na]+297.4930932474

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
PA(i-20:0/LTE4)CCCCC\C=C/C\C=C/C=C/C=C/[C@@H](SC[C@H](N)C(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCCCC(C)C)COP(O)(O)=O)[C@@H](O)CCCC(O)=O6672.2Standard polar33892256
PA(i-20:0/LTE4)CCCCC\C=C/C\C=C/C=C/C=C/[C@@H](SC[C@H](N)C(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCCCC(C)C)COP(O)(O)=O)[C@@H](O)CCCC(O)=O5480.3Standard non polar33892256
PA(i-20:0/LTE4)CCCCC\C=C/C\C=C/C=C/C=C/[C@@H](SC[C@H](N)C(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCCCC(C)C)COP(O)(O)=O)[C@@H](O)CCCC(O)=O6483.5Semi standard non polar33892256
Spectra

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - PA(i-20:0/LTE4) 10V, Positive-QTOFsplash10-03di-0000000009-0de300c0597e80b56ca72021-09-28Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - PA(i-20:0/LTE4) 20V, Positive-QTOFsplash10-03di-0000000099-faa02ba1d204939292422021-09-28Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - PA(i-20:0/LTE4) 40V, Positive-QTOFsplash10-03ka-0000953046-cc251b6d486e9f17656d2021-09-28Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - PA(i-20:0/LTE4) 10V, Negative-QTOFsplash10-000i-0000000090-d620bd287a97ae60e9442021-09-28Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - PA(i-20:0/LTE4) 20V, Negative-QTOFsplash10-000j-0003940040-6c2003715180a24770f72021-09-28Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - PA(i-20:0/LTE4) 40V, Negative-QTOFsplash10-03dr-1108930010-a1fe1b37ffbeb71ad7782021-09-28Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - PA(i-20:0/LTE4) 10V, Positive-QTOFsplash10-00dr-0000000090-bbe45a4e77180941b9902021-09-28Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - PA(i-20:0/LTE4) 20V, Positive-QTOFsplash10-000l-0000000590-a46fcf2b0d8378d71dcb2021-09-28Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - PA(i-20:0/LTE4) 40V, Positive-QTOFsplash10-002g-0000660930-3221b7d66bb750b77dcd2021-09-28Wishart 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 ]

Only showing the first 10 proteins. There are 61 proteins in total.

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Enzymes

Enzyme Details
1. Phospholipase D2
General function:
Involved in protein binding
Specific function:
May have a role in signal-induced cytoskeletal regulation and/or endocytosis (By similarity).
Gene Name:
PLD2
Uniprot ID:
O14939
Molecular weight:
104656.485
Enzyme Details
2. Diacylglycerol kinase theta
General function:
Involved in diacylglycerol kinase activity
Specific function:
Phosphorylates diacylglycerol (DAG) to generate phosphatidic acid (PA). May regulate the activity of protein kinase C by controlling the balance between these two signaling lipids. Activated in the nucleus in response to alpha-thrombin and nerve growth factor. May be involved in cAMP- induced activation of NR5A1 and subsequent steroidogenic gene transcription by delivering PA as ligand for NR5A1. Acts synergistically with NR5A1 on CYP17 transcriptional activity
Gene Name:
DGKQ
Uniprot ID:
P52824
Molecular weight:
101154.0
Enzyme Details
3. Diacylglycerol kinase gamma
General function:
Involved in diacylglycerol kinase activity
Specific function:
Reverses the normal flow of glycerolipid biosynthesis by phosphorylating diacylglycerol back to phosphatidic acid
Gene Name:
DGKG
Uniprot ID:
P49619
Molecular weight:
89095.3
Enzyme Details
4. Lipid phosphate phosphohydrolase 2
General function:
Involved in catalytic activity
Specific function:
Catalyzes the conversion of phosphatidic acid (PA) to diacylglycerol (DG). In addition it hydrolyzes lysophosphatidic acid (LPA), ceramide-1-phosphate (C-1-P) and sphingosine-1-phosphate (S-1-P). The relative catalytic efficiency is PA > C-1-P > LPA > S-1-P.
Gene Name:
PPAP2C
Uniprot ID:
O43688
Molecular weight:
32573.435
Enzyme Details
5. Diacylglycerol kinase alpha
General function:
Involved in diacylglycerol kinase activity
Specific function:
Upon cell stimulation converts the second messenger diacylglycerol into phosphatidate, initiating the resynthesis of phosphatidylinositols and attenuating protein kinase C activity
Gene Name:
DGKA
Uniprot ID:
P23743
Molecular weight:
82629.5
Enzyme Details
6. Diacylglycerol kinase delta
General function:
Involved in diacylglycerol kinase activity
Specific function:
Isoform 2 may be involved in cell growth and tumorigenesis. Involved in clathrin-dependent endocytosis
Gene Name:
DGKD
Uniprot ID:
Q16760
Molecular weight:
134524.2
Enzyme Details
7. Lipid phosphate phosphohydrolase 1
General function:
Involved in catalytic activity
Specific function:
Broad-specificity phosphohydrolase that dephosphorylates exogenous bioactive glycerolipids and sphingolipids. Catalyzes the conversion of phosphatidic acid (PA) to diacylglycerol (DG). Pivotal regulator of lysophosphatidic acid (LPA) signaling in the cardiovascular system. Major enzyme responsible of dephosphorylating LPA in platelets, which terminates signaling actions of LPA. May control circulating, and possibly also regulate localized, LPA levels resulting from platelet activation. It has little activity towards ceramide-1-phosphate (C-1-P) and sphingosine-1-phosphate (S-1-P). The relative catalytic efficiency is LPA > PA > S-1-P > C-1-P. It's down-regulation may contribute to the development of colon adenocarcinoma.
Gene Name:
PPAP2A
Uniprot ID:
O14494
Molecular weight:
32155.715
Enzyme Details
8. Diacylglycerol kinase beta
General function:
Involved in diacylglycerol kinase activity
Specific function:
Exhibits high phosphorylation activity for long-chain diacylglycerols
Gene Name:
DGKB
Uniprot ID:
Q9Y6T7
Molecular weight:
90594.7
Enzyme Details
9. Diacylglycerol kinase iota
General function:
Involved in diacylglycerol kinase activity
Specific function:
ATP + 1,2-diacylglycerol = ADP + 1,2-diacyl- sn-glycerol 3-phosphate
Gene Name:
DGKI
Uniprot ID:
O75912
Molecular weight:
116996.2
Enzyme Details
10. Lipid phosphate phosphohydrolase 3
General function:
Involved in catalytic activity
Specific function:
Catalyzes the conversion of phosphatidic acid (PA) to diacylglycerol (DG). In addition it hydrolyzes lysophosphatidic acid (LPA), ceramide-1-phosphate (C-1-P) and sphingosine-1-phosphate (S-1-P). The relative catalytic efficiency is LPA = PA > C-1-P > S-1-P. May be involved in cell adhesion and in cell-cell interactions.
Gene Name:
PPAP2B
Uniprot ID:
O14495
Molecular weight:
35115.61

Only showing the first 10 proteins. There are 61 proteins in total.

Show all enzymes and transporters