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Showing metabocard for PGP(16:1(9Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z)) (HMDB0013501)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2010-05-13 16:09:06 UTC
Update Date2022-11-30 19:04:12 UTC
HMDB IDHMDB0013501
Secondary Accession Numbers
  • HMDB13501
Metabolite Identification
Common NamePGP(16:1(9Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z))
DescriptionPGP(16:1(9Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z)) is a phosphatidylglycerolphosphate or glycerophospholipid (PGP or GP). It is a glycerophospholipid in which a phosphoglycerol moiety occupies a glycerol substitution site followed by another phosphate moiety. As is the case with diacylglycerols, phosphatidylglycerols can have many different combinations of fatty acids of varying lengths and saturation attached at the C-1 and C-2 positions. Fatty acids containing 16, 18 and 20 carbons are the most common. PGP(16:1(9Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z)), in particular, consists of one chain of palmitoleic acid at the C-1 position and one chain of docosahexaenoic acid at the C-2 position. The palmitoleic acid moiety is derived from animal fats and vegetable oils, while the docosahexaenoic acid moiety is derived from fish oils. Phosphatidylglycerolphosphate is present at a level of 1-2% in most animal tissues, but it can be the second most abundant phospholipid in lung surfactant at up to 11% of the total. It is well established that the concentration of Phosphatidylglycerolphosphate increases during fetal development. Phosphatidylglycerolphosphate may be present in animal tissues merely as a precursor for diphosphatidylglycerol (cardiolipin). Phosphatidylglycerol is formed from phosphatidic acid by a sequence of enzymatic reactions that proceeds via the intermediate, cytidine diphosphate diacylglycerol (CDP-diacylglycerol). Bioynthesis proceeds by condensation of phosphatidic acid and cytidine triphosphate with elimination of pyrophosphate via the action of phosphatidate cytidyltransferase (or CDP-synthase). CDP-diacylglycerol then reacts with glycerol-3-phosphate via phosphatidylglycerophosphate synthase to form 3-sn-phosphatidyl-1'-sn-glycerol 3'-phosphoric acid, with the release of cytidine monophosphate (CMP). Finally, phosphatidylglycerol is formed by the action of specific phosphatases. While most phospholipids have a saturated fatty acid on C-1 and an unsaturated fatty acid on C-2 of the glycerol backbone, the fatty acid distribution at the C-1 and C-2 positions of glycerol within phospholipids is continually in flux, owing to phospholipid degradation and the continuous phospholipid remodeling that occurs while these molecules are in membranes. PGPs have a net charge of -1 at physiological pH and are found in high concentration in mitochondrial membranes and as components of pulmonary surfactant. PGP also serves as a precursor for the synthesis of cardiolipin. PGP is synthesized from CDP-diacylglycerol and glycerol-3-phosphate.
Structure
Data?1582753125
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0013501 (PGP(16:1(9Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z)))


  Mrv1652303252017082D          

 61 60  0  0  1  0            999 V2000
   22.5864   -3.1987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9113   -3.5885    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   21.2363   -3.1987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2615   -3.5885    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.5610   -3.5885    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.3846   -4.3680    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.9366   -3.1987    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   23.5470   -2.5236    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.3264   -3.8738    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.6117   -2.8089    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.2868   -3.1987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.9619   -2.8089    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   26.6371   -3.1987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.4991   -4.3977    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   27.2748   -2.7722    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.5383   -2.1240    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.3499   -2.1240    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1297   -3.1759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8441   -3.5885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5585   -3.1759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2730   -3.5885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9875   -3.1759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7018   -3.5885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4164   -3.1759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1309   -3.1759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8453   -3.5885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5599   -3.1759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2742   -3.5885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   17.7032   -3.5885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4176   -3.1759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1321   -3.5885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8466   -3.1759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8466   -2.3510    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6662   -4.3680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3806   -4.7806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0951   -4.3680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8096   -4.3680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5240   -4.7806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2386   -4.3680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9529   -4.3680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6675   -4.7806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3819   -4.3680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.5253   -4.3680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2398   -4.3680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9542   -4.7806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6688   -4.3680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3832   -4.3680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0976   -4.7806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8121   -4.3680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5266   -4.3680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2409   -4.7806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9556   -4.3680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6699   -4.7806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6699   -5.6055    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   28.0149   -3.1367    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   28.7550   -3.5014    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   28.3795   -2.3968    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.6504   -3.8768    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  1  1  0  0  0  0
  5  3  1  0  0  0  0
  2  6  1  6  0  0  0
  7  4  1  0  0  0  0
  8  7  2  0  0  0  0
  9  7  1  0  0  0  0
 10  7  1  0  0  0  0
 11 10  1  0  0  0  0
 12 11  1  0  0  0  0
 13 12  1  0  0  0  0
  2 14  1  1  0  0  0
 13 15  1  0  0  0  0
 12 16  1  6  0  0  0
 12 17  1  1  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 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  5  1  0  0  0  0
 33 34  2  0  0  0  0
 35 36  1  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
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 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  2  0  0  0  0
 47 48  1  0  0  0  0
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 59 58  2  0  0  0  0
 60 58  1  0  0  0  0
 61 58  1  0  0  0  0
 15 58  1  0  0  0  0
M  END
Download

3D MOL for HMDB0013501 (PGP(16:1(9Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z)))

HMDB0013501
     RDKit          3D
PGP(16:1(9Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z))
133132  0  0  0  0  0  0  0  0999 V2000
    3.4229    1.0067    7.2440 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6775    1.0190    8.1306 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1784   -0.3543    8.1641 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3476   -0.6914    7.7361 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3195    0.2416    7.1632 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6401   -0.1639    5.7859 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4489    0.5423    4.6911 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8566    1.8822    4.7660 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7577    2.9170    4.2367 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5076    3.7352    3.2531 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2269    3.7254    2.5055 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5015    3.5305    1.0819 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1082    2.5485    0.3609 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2993    1.4228    0.8765 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0076    1.4606    0.1532 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6427    0.4903   -0.6379 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4272   -0.7249   -0.9228 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7283   -1.9516   -0.5049 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4370   -2.9123   -1.3465 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7655   -2.8625   -2.7681 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4546   -3.0919   -3.5545 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3886   -2.1586   -3.1541 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5165   -1.4832   -2.0735 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2070   -1.9289   -3.8624 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7222   -0.9638   -3.2632 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0228   -1.6540   -3.0311 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.8120   -0.5808   -0.3087 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7658   -0.2357    0.8080 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.2968    0.5093    3.6403 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8594    0.4424    4.1621 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8298   -0.4728    5.3174 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1624   -1.6011    5.4210 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3231   -2.1345    4.3584 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8816   -2.2690    4.8317 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0968   -2.8841    3.6784 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3522   -3.0570    4.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0845   -3.7058    2.8264 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5105   -5.0814    2.5467 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8160    0.1186   -4.2912 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3693   -0.3869   -5.4640 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4015    0.8908   -6.6046 P   0  0  0  0  0  5  0  0  0  0  0  0
   -0.1915    0.7310   -7.5234 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2486    2.3642   -5.7450 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7641    0.8662   -7.5318 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6235   -0.1346   -7.1742 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8656   -0.0394   -8.0892 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.7304   -1.0468   -7.6971 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5281    1.3048   -7.8546 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8349    1.4769   -6.5190 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5524    2.9602   -6.2029 P   0  0  0  0  0  5  0  0  0  0  0  0
   -8.0481    2.8449   -6.0581 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9226    3.6437   -4.7819 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2439    4.0456   -7.4820 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4964    0.8623    7.8346 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5479    0.1899    6.4968 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3333    1.9574    6.6605 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2708    1.2338    9.1580 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3248    1.7958    7.7633 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5019   -1.1378    8.5869 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6391   -1.7509    7.8034 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3024   -0.0070    7.7387 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1979    1.2917    7.3705 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0835   -1.1549    5.6419 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7290    0.1369    3.6957 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6164    2.1348    5.8261 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9196    1.8396    4.1678 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7512    3.0253    4.7129 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2721    4.4741    2.9485 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7918    4.8079    2.6441 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4930    3.1000    2.9699 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1120    4.3230    0.5977 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3653    2.5016   -0.7058 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1121    1.5953    1.9830 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8267    0.4717    0.8159 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3268    2.3333    0.2848 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6535    0.6277   -1.1357 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5756   -0.6846   -2.0416 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4279   -0.6539   -0.4385 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

3D SDF for HMDB0013501 (PGP(16:1(9Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z)))


  Mrv1652303252017082D          

 61 60  0  0  1  0            999 V2000
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M  END
> <DATABASE_ID>
HMDB0013501

> <DATABASE_NAME>
hmdb

> <SMILES>
[H][C@](O)(COP(O)(O)=O)COP(O)(=O)OC[C@@]([H])(COC(=O)CCCCCCC\C=C/CCCCCC)OC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC

> <INCHI_IDENTIFIER>
InChI=1S/C44H74O13P2/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-24-26-28-30-32-34-36-44(47)57-42(40-56-59(51,52)55-38-41(45)37-54-58(48,49)50)39-53-43(46)35-33-31-29-27-25-23-16-14-12-10-8-6-4-2/h5,7,11,13-14,16-18,20-21,24,26,30,32,41-42,45H,3-4,6,8-10,12,15,19,22-23,25,27-29,31,33-40H2,1-2H3,(H,51,52)(H2,48,49,50)/b7-5-,13-11-,16-14-,18-17-,21-20-,26-24-,32-30-/t41-,42+/m0/s1

> <INCHI_KEY>
RYPDXCMWYJTYPM-BHJRESQJSA-N

> <FORMULA>
C44H74O13P2

> <MOLECULAR_WEIGHT>
872.9981

> <EXACT_MASS>
872.460465478

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
133

> <JCHEM_AVERAGE_POLARIZABILITY>
95.10715201079265

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(2S)-3-({[(2R)-2-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyloxy]-3-[(9Z)-hexadec-9-enoyloxy]propoxy](hydroxy)phosphoryl}oxy)-2-hydroxypropoxy]phosphonic acid

> <ALOGPS_LOGP>
7.18

> <JCHEM_LOGP>
10.947445881333334

> <ALOGPS_LOGS>
-5.93

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
2.04020614366377

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.3548792963912315

> <JCHEM_PKA_STRONGEST_BASIC>
-3.410499386302644

> <JCHEM_POLAR_SURFACE_AREA>
195.35

> <JCHEM_REFRACTIVITY>
241.60400000000007

> <JCHEM_ROTATABLE_BOND_COUNT>
41

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.03e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-3-{[(2R)-2-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyloxy]-3-[(9Z)-hexadec-9-enoyloxy]propoxy(hydroxy)phosphoryl]oxy}-2-hydroxypropoxyphosphonic acid

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0013501 (PGP(16:1(9Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z)))

HMDB0013501
     RDKit          3D
PGP(16:1(9Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z))
133132  0  0  0  0  0  0  0  0999 V2000
    3.4229    1.0067    7.2440 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6775    1.0190    8.1306 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
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PDB for HMDB0013501 (PGP(16:1(9Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z)))

HEADER    PROTEIN                                 25-MAR-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   25-MAR-20         0                                  
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HETATM   30  C   UNK     0      33.046  -6.698   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      34.380  -5.928   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      35.713  -6.698   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      37.047  -5.928   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0      37.047  -4.389   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0      10.577  -8.154   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      11.910  -8.924   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      13.244  -8.154   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      14.578  -8.154   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      15.912  -8.924   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      17.245  -8.154   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      18.579  -8.154   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      19.913  -8.924   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      21.246  -8.154   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      22.580  -8.154   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      23.914  -8.924   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      25.247  -8.154   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      26.581  -8.154   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      27.915  -8.924   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      29.248  -8.154   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      30.582  -8.154   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      31.916  -8.924   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      33.249  -8.154   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      34.583  -8.154   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      35.916  -8.924   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      37.250  -8.154   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0      38.584  -8.924   0.000  0.00  0.00           C+0
HETATM   57  O   UNK     0      38.584 -10.464   0.000  0.00  0.00           O+0
HETATM   58  P   UNK     0      52.295  -5.855   0.000  0.00  0.00           P+0
HETATM   59  O   UNK     0      53.676  -6.536   0.000  0.00  0.00           O+0
HETATM   60  O   UNK     0      52.975  -4.474   0.000  0.00  0.00           O+0
HETATM   61  O   UNK     0      51.614  -7.237   0.000  0.00  0.00           O+0
CONECT    1    2    4                                                       
CONECT    2    1    3    6   14                                             
CONECT    3    2    5                                                       
CONECT    4    1    7                                                       
CONECT    5    3   33                                                       
CONECT    6    2   56                                                       
CONECT    7    4    8    9   10                                             
CONECT    8    7                                                            
CONECT    9    7                                                            
CONECT   10    7   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13   16   17                                             
CONECT   13   12   15                                                       
CONECT   14    2                                                            
CONECT   15   13   58                                                       
CONECT   16   12                                                            
CONECT   17   12                                                            
CONECT   18   19                                                            
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32    5   34                                                  
CONECT   34   33                                                            
CONECT   35   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   45                                                       
CONECT   45   44   46                                                       
CONECT   46   45   47                                                       
CONECT   47   46   48                                                       
CONECT   48   47   49                                                       
CONECT   49   48   50                                                       
CONECT   50   49   51                                                       
CONECT   51   50   52                                                       
CONECT   52   51   53                                                       
CONECT   53   52   54                                                       
CONECT   54   53   55                                                       
CONECT   55   54   56                                                       
CONECT   56   55    6   57                                                  
CONECT   57   56                                                            
CONECT   58   59   60   61   15                                             
CONECT   59   58                                                            
CONECT   60   58                                                            
CONECT   61   58                                                            
MASTER        0    0    0    0    0    0    0    0   61    0  120    0
END
Download

3D PDB for HMDB0013501 (PGP(16:1(9Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z)))

COMPND    HMDB0013501
HETATM    1  C1  UNL     1       3.423   1.007   7.244  1.00  0.00           C  
HETATM    2  C2  UNL     1       4.677   1.019   8.131  1.00  0.00           C  
HETATM    3  C3  UNL     1       5.178  -0.354   8.164  1.00  0.00           C  
HETATM    4  C4  UNL     1       6.348  -0.691   7.736  1.00  0.00           C  
HETATM    5  C5  UNL     1       7.319   0.242   7.163  1.00  0.00           C  
HETATM    6  C6  UNL     1       7.640  -0.164   5.786  1.00  0.00           C  
HETATM    7  C7  UNL     1       7.449   0.542   4.691  1.00  0.00           C  
HETATM    8  C8  UNL     1       6.857   1.882   4.766  1.00  0.00           C  
HETATM    9  C9  UNL     1       7.758   2.917   4.237  1.00  0.00           C  
HETATM   10  C10 UNL     1       7.508   3.735   3.253  1.00  0.00           C  
HETATM   11  C11 UNL     1       6.227   3.725   2.505  1.00  0.00           C  
HETATM   12  C12 UNL     1       6.501   3.530   1.082  1.00  0.00           C  
HETATM   13  C13 UNL     1       6.108   2.548   0.361  1.00  0.00           C  
HETATM   14  C14 UNL     1       5.299   1.423   0.877  1.00  0.00           C  
HETATM   15  C15 UNL     1       4.008   1.461   0.153  1.00  0.00           C  
HETATM   16  C16 UNL     1       3.643   0.490  -0.638  1.00  0.00           C  
HETATM   17  C17 UNL     1       4.427  -0.725  -0.923  1.00  0.00           C  
HETATM   18  C18 UNL     1       3.728  -1.952  -0.505  1.00  0.00           C  
HETATM   19  C19 UNL     1       3.437  -2.912  -1.347  1.00  0.00           C  
HETATM   20  C20 UNL     1       3.766  -2.862  -2.768  1.00  0.00           C  
HETATM   21  C21 UNL     1       2.455  -3.092  -3.554  1.00  0.00           C  
HETATM   22  C22 UNL     1       1.389  -2.159  -3.154  1.00  0.00           C  
HETATM   23  O1  UNL     1       1.517  -1.483  -2.073  1.00  0.00           O  
HETATM   24  O2  UNL     1       0.207  -1.929  -3.862  1.00  0.00           O  
HETATM   25  C23 UNL     1      -0.722  -0.964  -3.263  1.00  0.00           C  
HETATM   26  C24 UNL     1      -2.023  -1.654  -3.031  1.00  0.00           C  
HETATM   27  O3  UNL     1      -3.022  -1.045  -2.370  1.00  0.00           O  
HETATM   28  C25 UNL     1      -3.864  -0.022  -2.518  1.00  0.00           C  
HETATM   29  O4  UNL     1      -3.856   0.674  -3.552  1.00  0.00           O  
HETATM   30  C26 UNL     1      -4.871   0.372  -1.473  1.00  0.00           C  
HETATM   31  C27 UNL     1      -4.812  -0.581  -0.309  1.00  0.00           C  
HETATM   32  C28 UNL     1      -5.766  -0.236   0.808  1.00  0.00           C  
HETATM   33  C29 UNL     1      -5.457   1.126   1.358  1.00  0.00           C  
HETATM   34  C30 UNL     1      -6.366   1.481   2.480  1.00  0.00           C  
HETATM   35  C31 UNL     1      -6.297   0.509   3.640  1.00  0.00           C  
HETATM   36  C32 UNL     1      -4.859   0.442   4.162  1.00  0.00           C  
HETATM   37  C33 UNL     1      -4.830  -0.473   5.317  1.00  0.00           C  
HETATM   38  C34 UNL     1      -4.162  -1.601   5.421  1.00  0.00           C  
HETATM   39  C35 UNL     1      -3.323  -2.135   4.358  1.00  0.00           C  
HETATM   40  C36 UNL     1      -1.882  -2.269   4.832  1.00  0.00           C  
HETATM   41  C37 UNL     1      -1.097  -2.884   3.678  1.00  0.00           C  
HETATM   42  C38 UNL     1       0.352  -3.057   4.000  1.00  0.00           C  
HETATM   43  C39 UNL     1       1.084  -3.706   2.826  1.00  0.00           C  
HETATM   44  C40 UNL     1       0.510  -5.081   2.547  1.00  0.00           C  
HETATM   45  C41 UNL     1      -0.816   0.119  -4.291  1.00  0.00           C  
HETATM   46  O5  UNL     1      -1.369  -0.387  -5.464  1.00  0.00           O  
HETATM   47  P1  UNL     1      -1.402   0.891  -6.605  1.00  0.00           P  
HETATM   48  O6  UNL     1      -0.191   0.731  -7.523  1.00  0.00           O  
HETATM   49  O7  UNL     1      -1.249   2.364  -5.745  1.00  0.00           O  
HETATM   50  O8  UNL     1      -2.764   0.866  -7.532  1.00  0.00           O  
HETATM   51  C42 UNL     1      -3.623  -0.135  -7.174  1.00  0.00           C  
HETATM   52  C43 UNL     1      -4.866  -0.039  -8.089  1.00  0.00           C  
HETATM   53  O9  UNL     1      -5.730  -1.047  -7.697  1.00  0.00           O  
HETATM   54  C44 UNL     1      -5.528   1.305  -7.855  1.00  0.00           C  
HETATM   55  O10 UNL     1      -5.835   1.477  -6.519  1.00  0.00           O  
HETATM   56  P2  UNL     1      -6.552   2.960  -6.203  1.00  0.00           P  
HETATM   57  O11 UNL     1      -8.048   2.845  -6.058  1.00  0.00           O  
HETATM   58  O12 UNL     1      -5.923   3.644  -4.782  1.00  0.00           O  
HETATM   59  O13 UNL     1      -6.244   4.046  -7.482  1.00  0.00           O  
HETATM   60  H1  UNL     1       2.496   0.862   7.835  1.00  0.00           H  
HETATM   61  H2  UNL     1       3.548   0.190   6.497  1.00  0.00           H  
HETATM   62  H3  UNL     1       3.333   1.957   6.661  1.00  0.00           H  
HETATM   63  H4  UNL     1       4.271   1.234   9.158  1.00  0.00           H  
HETATM   64  H5  UNL     1       5.325   1.796   7.763  1.00  0.00           H  
HETATM   65  H6  UNL     1       4.502  -1.138   8.587  1.00  0.00           H  
HETATM   66  H7  UNL     1       6.639  -1.751   7.803  1.00  0.00           H  
HETATM   67  H8  UNL     1       8.302  -0.007   7.739  1.00  0.00           H  
HETATM   68  H9  UNL     1       7.198   1.292   7.371  1.00  0.00           H  
HETATM   69  H10 UNL     1       8.083  -1.155   5.642  1.00  0.00           H  
HETATM   70  H11 UNL     1       7.729   0.137   3.696  1.00  0.00           H  
HETATM   71  H12 UNL     1       6.616   2.135   5.826  1.00  0.00           H  
HETATM   72  H13 UNL     1       5.920   1.840   4.168  1.00  0.00           H  
HETATM   73  H14 UNL     1       8.751   3.025   4.713  1.00  0.00           H  
HETATM   74  H15 UNL     1       8.272   4.474   2.949  1.00  0.00           H  
HETATM   75  H16 UNL     1       5.792   4.808   2.644  1.00  0.00           H  
HETATM   76  H17 UNL     1       5.493   3.100   2.970  1.00  0.00           H  
HETATM   77  H18 UNL     1       7.112   4.323   0.598  1.00  0.00           H  
HETATM   78  H19 UNL     1       6.365   2.502  -0.706  1.00  0.00           H  
HETATM   79  H20 UNL     1       5.112   1.595   1.983  1.00  0.00           H  
HETATM   80  H21 UNL     1       5.827   0.472   0.816  1.00  0.00           H  
HETATM   81  H22 UNL     1       3.327   2.333   0.285  1.00  0.00           H  
HETATM   82  H23 UNL     1       2.654   0.628  -1.136  1.00  0.00           H  
HETATM   83  H24 UNL     1       4.576  -0.685  -2.042  1.00  0.00           H  
HETATM   84  H25 UNL     1       5.428  -0.654  -0.438  1.00  0.00           H  
HETATM   85  H26 UNL     1       3.433  -2.067   0.579  1.00  0.00           H  
HETATM   86  H27 UNL     1       2.918  -3.822  -0.997  1.00  0.00           H  
HETATM   87  H28 UNL     1       4.293  -2.020  -3.169  1.00  0.00           H  
HETATM   88  H29 UNL     1       4.387  -3.773  -3.063  1.00  0.00           H  
HETATM   89  H30 UNL     1       2.104  -4.123  -3.357  1.00  0.00           H  
HETATM   90  H31 UNL     1       2.671  -3.053  -4.645  1.00  0.00           H  
HETATM   91  H32 UNL     1      -0.325  -0.583  -2.304  1.00  0.00           H  
HETATM   92  H33 UNL     1      -1.786  -2.645  -2.524  1.00  0.00           H  
HETATM   93  H34 UNL     1      -2.455  -2.011  -4.033  1.00  0.00           H  
HETATM   94  H35 UNL     1      -4.604   1.373  -1.116  1.00  0.00           H  
HETATM   95  H36 UNL     1      -5.886   0.363  -1.887  1.00  0.00           H  
HETATM   96  H37 UNL     1      -3.789  -0.611   0.147  1.00  0.00           H  
HETATM   97  H38 UNL     1      -5.085  -1.617  -0.650  1.00  0.00           H  
HETATM   98  H39 UNL     1      -5.578  -0.987   1.610  1.00  0.00           H  
HETATM   99  H40 UNL     1      -6.821  -0.260   0.530  1.00  0.00           H  
HETATM  100  H41 UNL     1      -5.643   1.868   0.536  1.00  0.00           H  
HETATM  101  H42 UNL     1      -4.372   1.229   1.636  1.00  0.00           H  
HETATM  102  H43 UNL     1      -6.192   2.485   2.887  1.00  0.00           H  
HETATM  103  H44 UNL     1      -7.408   1.466   2.091  1.00  0.00           H  
HETATM  104  H45 UNL     1      -6.667  -0.504   3.381  1.00  0.00           H  
HETATM  105  H46 UNL     1      -6.926   0.908   4.453  1.00  0.00           H  
HETATM  106  H47 UNL     1      -4.663   1.491   4.547  1.00  0.00           H  
HETATM  107  H48 UNL     1      -4.145   0.223   3.373  1.00  0.00           H  
HETATM  108  H49 UNL     1      -5.428  -0.214   6.227  1.00  0.00           H  
HETATM  109  H50 UNL     1      -4.212  -2.203   6.346  1.00  0.00           H  
HETATM  110  H51 UNL     1      -3.340  -1.508   3.453  1.00  0.00           H  
HETATM  111  H52 UNL     1      -3.661  -3.183   4.134  1.00  0.00           H  
HETATM  112  H53 UNL     1      -1.773  -2.892   5.718  1.00  0.00           H  
HETATM  113  H54 UNL     1      -1.423  -1.279   5.019  1.00  0.00           H  
HETATM  114  H55 UNL     1      -1.266  -2.302   2.755  1.00  0.00           H  
HETATM  115  H56 UNL     1      -1.559  -3.882   3.491  1.00  0.00           H  
HETATM  116  H57 UNL     1       0.529  -3.679   4.899  1.00  0.00           H  
HETATM  117  H58 UNL     1       0.815  -2.041   4.123  1.00  0.00           H  
HETATM  118  H59 UNL     1       0.930  -3.060   1.919  1.00  0.00           H  
HETATM  119  H60 UNL     1       2.156  -3.712   3.042  1.00  0.00           H  
HETATM  120  H61 UNL     1       1.357  -5.799   2.563  1.00  0.00           H  
HETATM  121  H62 UNL     1       0.052  -5.105   1.559  1.00  0.00           H  
HETATM  122  H63 UNL     1      -0.176  -5.370   3.383  1.00  0.00           H  
HETATM  123  H64 UNL     1       0.244   0.460  -4.575  1.00  0.00           H  
HETATM  124  H65 UNL     1      -1.355   0.987  -3.915  1.00  0.00           H  
HETATM  125  H66 UNL     1      -0.924   3.058  -6.375  1.00  0.00           H  
HETATM  126  H67 UNL     1      -3.233  -1.171  -7.366  1.00  0.00           H  
HETATM  127  H68 UNL     1      -4.028  -0.080  -6.149  1.00  0.00           H  
HETATM  128  H69 UNL     1      -4.573  -0.154  -9.145  1.00  0.00           H  
HETATM  129  H70 UNL     1      -5.257  -1.869  -7.438  1.00  0.00           H  
HETATM  130  H71 UNL     1      -4.853   2.140  -8.159  1.00  0.00           H  
HETATM  131  H72 UNL     1      -6.430   1.382  -8.488  1.00  0.00           H  
HETATM  132  H73 UNL     1      -5.149   4.183  -5.054  1.00  0.00           H  
HETATM  133  H74 UNL     1      -6.986   4.701  -7.480  1.00  0.00           H  
CONECT    1    2   60   61   62
CONECT    2    3   63   64
CONECT    3    4    4   65
CONECT    4    5   66
CONECT    5    6   67   68
CONECT    6    7    7   69
CONECT    7    8   70
CONECT    8    9   71   72
CONECT    9   10   10   73
CONECT   10   11   74
CONECT   11   12   75   76
CONECT   12   13   13   77
CONECT   13   14   78
CONECT   14   15   79   80
CONECT   15   16   16   81
CONECT   16   17   82
CONECT   17   18   83   84
CONECT   18   19   19   85
CONECT   19   20   86
CONECT   20   21   87   88
CONECT   21   22   89   90
CONECT   22   23   23   24
CONECT   24   25
CONECT   25   26   45   91
CONECT   26   27   92   93
CONECT   27   28
CONECT   28   29   29   30
CONECT   30   31   94   95
CONECT   31   32   96   97
CONECT   32   33   98   99
CONECT   33   34  100  101
CONECT   34   35  102  103
CONECT   35   36  104  105
CONECT   36   37  106  107
CONECT   37   38   38  108
CONECT   38   39  109
CONECT   39   40  110  111
CONECT   40   41  112  113
CONECT   41   42  114  115
CONECT   42   43  116  117
CONECT   43   44  118  119
CONECT   44  120  121  122
CONECT   45   46  123  124
CONECT   46   47
CONECT   47   48   48   49   50
CONECT   49  125
CONECT   50   51
CONECT   51   52  126  127
CONECT   52   53   54  128
CONECT   53  129
CONECT   54   55  130  131
CONECT   55   56
CONECT   56   57   57   58   59
CONECT   58  132
CONECT   59  133
END
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SMILES for HMDB0013501 (PGP(16:1(9Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z)))

[H][C@](O)(COP(O)(O)=O)COP(O)(=O)OC[C@@]([H])(COC(=O)CCCCCCC\C=C/CCCCCC)OC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC
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INCHI for HMDB0013501 (PGP(16:1(9Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z)))

InChI=1S/C44H74O13P2/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-24-26-28-30-32-34-36-44(47)57-42(40-56-59(51,52)55-38-41(45)37-54-58(48,49)50)39-53-43(46)35-33-31-29-27-25-23-16-14-12-10-8-6-4-2/h5,7,11,13-14,16-18,20-21,24,26,30,32,41-42,45H,3-4,6,8-10,12,15,19,22-23,25,27-29,31,33-40H2,1-2H3,(H,51,52)(H2,48,49,50)/b7-5-,13-11-,16-14-,18-17-,21-20-,26-24-,32-30-/t41-,42+/m0/s1
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Synonyms
ValueSource
PGP(38:7)Lipid Annotator, HMDB
1-palmitoleoyl-2-docosahexaenoyl-sn-glycero-3-phospho-(1'-sn-glycerol-3'-phosphate)Lipid Annotator, HMDB
PGP(16:1/22:6)Lipid Annotator, HMDB
3-sn-phosphatidyl-1'-sn-glycerol 3'-phosphoric acidLipid Annotator, HMDB
1-(9Z-hexadecenoyl)-2-(4Z,7Z,10Z,13Z,16Z,19Z-docosahexaenoyl)-sn-glycero-3-phospho-(1'-sn-glycerol-3'-phosphate)Lipid Annotator, HMDB
PGP(16:1(9Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z))Lipid Annotator
PGP(16:1n7/22:6n3)HMDB
PGP(16:1W7/22:6W3)HMDB
Chemical FormulaC44H74O13P2
Average Molecular Weight872.9981
Monoisotopic Molecular Weight872.460465478
IUPAC Name[(2S)-3-({[(2R)-2-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyloxy]-3-[(9Z)-hexadec-9-enoyloxy]propoxy](hydroxy)phosphoryl}oxy)-2-hydroxypropoxy]phosphonic acid
Traditional Name(2S)-3-{[(2R)-2-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyloxy]-3-[(9Z)-hexadec-9-enoyloxy]propoxy(hydroxy)phosphoryl]oxy}-2-hydroxypropoxyphosphonic acid
CAS Registry NumberNot Available
SMILES
CCCCCC\C=C/CCCCCCCC(=O)OC[C@]([H])(COP(=O)(O)OC[C@@]([H])(O)COP(=O)(O)O)OC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC
InChI Identifier
InChI=1S/C44H74O13P2/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-24-26-28-30-32-34-36-44(47)57-42(40-56-59(51,52)55-38-41(45)37-54-58(48,49)50)39-53-43(46)35-33-31-29-27-25-23-16-14-12-10-8-6-4-2/h5,7,11,13-14,16-18,20-21,24,26,30,32,41-42,45H,3-4,6,8-10,12,15,19,22-23,25,27-29,31,33-40H2,1-2H3,(H,51,52)(H2,48,49,50)/b7-5-,13-11-,16-14-,18-17-,21-20-,26-24-,32-30-/t41-,42+/m0/s1
InChI KeyRYPDXCMWYJTYPM-BHJRESQJSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as phosphatidylglycerophosphates. These are glycerophosphoglycerophosphates in which two fatty acids are bonded to the 1-glycerol moiety through ester linkages.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassGlycerophospholipids
Sub ClassGlycerophosphoglycerophosphates
Direct ParentPhosphatidylglycerophosphates
Alternative Parents
Substituents
  • Diacylglycerophosphoglycerophosphate
  • Sn-glycerol-3-phosphate
  • Fatty acid ester
  • Monoalkyl phosphate
  • Dialkyl phosphate
  • Dicarboxylic acid or derivatives
  • Organic phosphoric acid derivative
  • Phosphoric acid ester
  • Alkyl phosphate
  • Fatty acyl
  • Secondary alcohol
  • Carboxylic acid ester
  • Carboxylic acid derivative
  • Organooxygen compound
  • Organic oxide
  • Organic oxygen compound
  • Alcohol
  • Carbonyl group
  • Hydrocarbon derivative
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Ontology
Not AvailableNot Available
Physical Properties
StateSolid
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
Water Solubility0.001 g/LALOGPS
logP7.18ALOGPS
logP10.95ChemAxon
logS-5.9ALOGPS
pKa (Strongest Acidic)1.35ChemAxon
pKa (Strongest Basic)-3.4ChemAxon
Physiological Charge-3ChemAxon
Hydrogen Acceptor Count8ChemAxon
Hydrogen Donor Count4ChemAxon
Polar Surface Area195.35 ŲChemAxon
Rotatable Bond Count41ChemAxon
Refractivity241.6 m³·mol⁻¹ChemAxon
Polarizability95.11 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
DeepCCS[M+H]+265.48430932474
DeepCCS[M-H]-263.83130932474
DeepCCS[M-2H]-297.86430932474
DeepCCS[M+Na]+271.64130932474
AllCCS[M+H]+297.332859911
AllCCS[M+H-H2O]+297.332859911
AllCCS[M+NH4]+297.332859911
AllCCS[M+Na]+297.332859911
AllCCS[M-H]-296.932859911
AllCCS[M+Na-2H]-304.332859911
AllCCS[M+HCOO]-312.432859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
PGP(16:1(9Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z))CCCCCC\C=C/CCCCCCCC(=O)OC[C@]([H])(COP(=O)(O)OC[C@@]([H])(O)COP(=O)(O)O)OC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC6041.4Standard polar33892256
PGP(16:1(9Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z))CCCCCC\C=C/CCCCCCCC(=O)OC[C@]([H])(COP(=O)(O)OC[C@@]([H])(O)COP(=O)(O)O)OC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC4769.1Standard non polar33892256
PGP(16:1(9Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z))CCCCCC\C=C/CCCCCCCC(=O)OC[C@]([H])(COP(=O)(O)OC[C@@]([H])(O)COP(=O)(O)O)OC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC6005.8Semi standard non polar33892256
Spectra

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - PGP(16:1(9Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z)) 10V, Positive-QTOFsplash10-0c09-1495045470-83e7824cb39113e986fd2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - PGP(16:1(9Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z)) 20V, Positive-QTOFsplash10-0btj-3494022310-2080b30afc19547a99582017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - PGP(16:1(9Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z)) 40V, Positive-QTOFsplash10-0a4i-8594102400-39e0eaa1dc80813bc2b22017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - PGP(16:1(9Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z)) 10V, Negative-QTOFsplash10-0fbi-4092021020-f62c262bd4be17a5a2c72017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - PGP(16:1(9Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z)) 20V, Negative-QTOFsplash10-004i-9050000000-34fb8cfaf282d46022192017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - PGP(16:1(9Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z)) 40V, Negative-QTOFsplash10-004i-9000000000-6e137582df684c4320ee2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - PGP(16:1(9Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z)) 10V, Negative-QTOFsplash10-00di-0000000090-14f8d5748ea037ef4e8c2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - PGP(16:1(9Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z)) 20V, Negative-QTOFsplash10-0fi1-9051013160-7a6c1365dab30efb79282021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - PGP(16:1(9Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z)) 40V, Negative-QTOFsplash10-0fb9-7091000010-213d6369bd22eba4aa492021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - PGP(16:1(9Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z)) 10V, Positive-QTOFsplash10-00di-2010009870-30f39b37b5ec17b06bf32021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - PGP(16:1(9Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z)) 20V, Positive-QTOFsplash10-05di-1100003900-ed3b92f94997c50c76812021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - PGP(16:1(9Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z)) 40V, Positive-QTOFsplash10-0a59-0252933500-0129a885de9ec2a943a22021-09-25Wishart LabView Spectrum
Biological Properties
Cellular Locations
  • Extracellular
  • Membrane
Biospecimen LocationsNot Available
Tissue Locations
  • All Tissues
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 IDFDB029501
KNApSAcK IDNot Available
Chemspider ID35032679
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound53481820
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. Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487 ]
  2. Watson AD: Thematic review series: systems biology approaches to metabolic and cardiovascular disorders. Lipidomics: a global approach to lipid analysis in biological systems. J Lipid Res. 2006 Oct;47(10):2101-11. Epub 2006 Aug 10. [PubMed:16902246 ]
  3. Sethi JK, Vidal-Puig AJ: Thematic review series: adipocyte biology. Adipose tissue function and plasticity orchestrate nutritional adaptation. J Lipid Res. 2007 Jun;48(6):1253-62. Epub 2007 Mar 20. [PubMed:17374880 ]
  4. Lingwood D, Simons K: Lipid rafts as a membrane-organizing principle. Science. 2010 Jan 1;327(5961):46-50. doi: 10.1126/science.1174621. [PubMed:20044567 ]
  5. Divecha N, Irvine RF: Phospholipid signaling. Cell. 1995 Jan 27;80(2):269-78. [PubMed:7834746 ]
  6. Cevc, Gregor (1993). Phospholipids Handbook. Marcel Dekker.
  7. Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.