Hmdb loader

Showing metabocard for PGP(18:1(9Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z)) (HMDB0013546)

Jump To Section:
IdentificationTaxonomyOntologyPhysical propertiesSpectraBiological propertiesConcentrationsLinksReferencesXML
Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2010-05-13 16:09:51 UTC
Update Date2022-11-30 19:04:13 UTC
HMDB IDHMDB0013546
Secondary Accession Numbers
  • HMDB13546
Metabolite Identification
Common NamePGP(18:1(9Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z))
DescriptionPGP(18:1(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(18:1(9Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z)), in particular, consists of one chain of oleic acid at the C-1 position and one chain of docosahexaenoic acid at the C-2 position. The oleic acid moiety is derived from vegetable oils, especially olive and canola oil, 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?1582753130
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0013546 (PGP(18:1(9Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z)))


  Mrv1652303252017112D          

 63 62  0  0  1  0            999 V2000
   22.6022   -3.1886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9271   -3.5784    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   21.2520   -3.1886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2774   -3.5784    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.5769   -3.5784    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.4003   -4.3580    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.9524   -3.1886    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   23.5627   -2.5134    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.3422   -3.8637    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.6276   -2.7988    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.3027   -3.1886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.9778   -2.7988    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   26.6529   -3.1886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.5149   -4.3877    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   27.2908   -2.7621    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.5541   -2.1139    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.3658   -2.1139    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7162   -3.1659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4306   -3.5784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1451   -3.1659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8596   -3.5784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5741   -3.1659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2886   -3.5784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0031   -3.1659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7175   -3.5784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4321   -3.1659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1465   -3.1659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8610   -3.5784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5755   -3.1659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2900   -3.5784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0045   -3.1659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7189   -3.5784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4334   -3.1659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1479   -3.5784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8623   -3.1659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8623   -2.3408    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6817   -4.3580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3962   -4.7705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1107   -4.3580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8252   -4.3580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5396   -4.7705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2541   -4.3580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9686   -4.3580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6831   -4.7705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3976   -4.3580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1120   -4.3580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8265   -4.7705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5410   -4.3580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2555   -4.3580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9700   -4.7705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6844   -4.3580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3989   -4.3580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1134   -4.7705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8279   -4.3580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5423   -4.3580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2568   -4.7705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9713   -4.3580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6859   -4.7705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6859   -5.5955    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   28.0308   -3.1267    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   28.7709   -3.4913    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   28.3955   -2.3866    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.6662   -3.8667    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
 19 18  1  0  0  0  0
 20 19  1  0  0  0  0
 21 20  1  0  0  0  0
 22 21  1  0  0  0  0
 23 22  1  0  0  0  0
 24 23  1  0  0  0  0
 25 24  1  0  0  0  0
 26 25  1  0  0  0  0
 27 26  2  0  0  0  0
 28 27  1  0  0  0  0
 29 28  1  0  0  0  0
 30 29  1  0  0  0  0
 31 30  1  0  0  0  0
 32 31  1  0  0  0  0
 33 32  1  0  0  0  0
 34 33  1  0  0  0  0
 35 34  1  0  0  0  0
 36 35  2  0  0  0  0
  5 35  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  2  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  2  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  2  0  0  0  0
 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
 51 52  2  0  0  0  0
 52 53  1  0  0  0  0
 53 54  1  0  0  0  0
 54 55  2  0  0  0  0
 55 56  1  0  0  0  0
 56 57  1  0  0  0  0
 57 58  1  0  0  0  0
 58  6  1  0  0  0  0
 58 59  2  0  0  0  0
 61 60  2  0  0  0  0
 62 60  1  0  0  0  0
 63 60  1  0  0  0  0
 15 60  1  0  0  0  0
M  END
Download

3D MOL for HMDB0013546 (PGP(18:1(9Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z)))

HMDB0013546
     RDKit          3D
PGP(18:1(9Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z))
139138  0  0  0  0  0  0  0  0999 V2000
    2.2127   -5.5232   -4.2629 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0887   -5.5345   -3.1988 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6480   -4.8478   -2.0183 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1896   -3.7678   -1.4457 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0428   -3.0875   -1.9912 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0899   -3.0508   -0.9610 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6419   -1.9831   -0.5095 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4683   -0.5763   -0.8123 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5834   -0.1482   -1.8400 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4932    0.5912   -1.6074 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9343    1.0828   -0.2769 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2290    0.5340    0.1165 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2911    1.2438    0.3257 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4343    2.6521    0.2225 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8392    3.5391    1.2728 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0630    3.2933    2.5241 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8996    1.9566    3.0933 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0896    1.2614    3.5719 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2304    0.9231    4.8276 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3504    1.1352    5.9635 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7671   -0.1320    6.5788 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8176   -0.7568    5.5633 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2007   -1.3289    4.5317 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4686   -0.6791    5.7963 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3888   -1.1343    5.0367 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4699    0.0631    4.7692 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6677   -0.2002    4.0590 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5497    0.8502    3.7678 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1687    1.9955    4.1771 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8137    0.7665    3.0727 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9155    1.4563    1.7507 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6208    2.9167    1.8072 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7598    3.6262    0.4952 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8766    3.0561   -0.5782 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9927    3.8070   -1.8968 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0917    3.1257   -2.9432 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1435    3.8269   -4.2224 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0949    4.3301   -4.7903 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2632    4.2753   -4.2530 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1075    3.5065   -5.2545 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5380    3.3636   -4.7959 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2344    2.5453   -5.8903 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6852    2.3226   -5.5276 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3121    1.4964   -6.6305 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7796    1.2310   -6.3261 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4265    0.4053   -7.4013 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4414   -2.2031    5.7572 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4617   -2.5308    4.8541 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4765   -3.7070    5.4979 P   0  0  0  0  0  5  0  0  0  0  0  0
   -2.4878   -3.5557    6.9997 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8916   -5.2559    5.1295 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0316   -3.4756    4.8667 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1704   -4.1025    3.6147 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5787   -3.8288    3.1435 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.7735   -2.4487    3.0425 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8245   -4.5022    1.8001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9055   -3.9491    0.8880 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1097   -4.6251   -0.6485 P   0  0  0  0  0  5  0  0  0  0  0  0
   -5.0068   -3.5468   -1.7149 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6876   -5.2675   -0.7082 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9563   -5.8297   -0.8520 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0744   -6.3511   -4.9796 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2069   -5.6136   -3.7854 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1979   -4.5795   -4.8414 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9520   -6.6487   -2.9801 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2327   -5.1188   -3.6901 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5631   -5.2846   -1.5502 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6781   -3.3483   -0.5830 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2908   -2.1347   -2.4042 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3978   -3.6661   -2.8744 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4011   -4.0728   -0.5655 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4383   -2.2015    0.3040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5309   -0.1939   -1.1560 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3354   -0.0667    0.1864 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8265   -0.3946   -2.9206 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0910    0.8503   -2.4751 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2256    0.8149    0.5513 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8880    2.1972   -0.2822 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2621   -0.5789    0.2342 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1976    0.6166    0.6128 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5152    3.1193   -0.2857 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1787    2.8187   -0.6806 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9987    4.6276    0.9965 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3970    4.1308    3.2068 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1579    1.2959    2.6073 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2938    2.1872    4.0707 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8720    1.0340    2.8193 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1915    0.3864    5.0522 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4944    1.8020    5.8103 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9287    1.6848    6.8054 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2160    0.1220    7.4898 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5377   -0.8700    6.7874 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6829   -1.6130    4.0826 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7668    0.5475    5.7291 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1475    0.8336    4.2466 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0900   -0.3042    2.9152 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5863    1.2619    3.7414 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3540    0.9636    0.9512 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0003    1.3658    1.4426 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3178    3.4376    2.5245 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5829    3.0854    2.1816 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4220    4.6877    0.6380 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8340    3.6714    0.1601 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2485    2.0065   -0.7484 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8363    2.9585   -0.2364 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7247    4.8729   -1.7644 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0420    3.7699   -2.2459 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5461    2.0925   -3.0566 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1129    3.0343   -2.4712 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1122    3.9297   -4.7213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2092    4.8513   -5.7606 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6635    5.3398   -4.3250 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3999    3.9825   -3.2239 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6983    2.5006   -5.4098 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0481    4.0796   -6.2030 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9747    4.3620   -4.7094 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5692    2.7756   -3.8561 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7498    1.5512   -5.9591 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1349    3.0601   -6.8576 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1761    3.3396   -5.5501 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7677    1.8616   -4.5390 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224    2.0386   -7.5890 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7789    0.5337   -6.7775 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3023    2.2136   -6.2979 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8789    0.7529   -5.3277 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7524    0.3366   -8.2540 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4060    0.8050   -7.7476 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6542   -0.6343   -7.0407 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8324   -1.8761    6.7199 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2349   -3.0877    5.8283 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9987   -5.1936    4.6697 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0299   -5.1823    3.7136 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4706   -3.6448    2.8979 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2926   -4.1830    3.9108 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6655   -2.2338    2.6788 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8769   -4.2962    1.4918 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7144   -5.5822    1.9319 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9111   -5.5614   -1.6245 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9724   -6.1378   -1.8098 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 22 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 28 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  2  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 25 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  2  0
 49 51  1  0
 49 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 54 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  2  0
 58 60  1  0
 58 61  1  0
  1 62  1  0
  1 63  1  0
  1 64  1  0
  2 65  1  0
  2 66  1  0
  3 67  1  0
  4 68  1  0
  5 69  1  0
  5 70  1  0
  6 71  1  0
  7 72  1  0
  8 73  1  0
  8 74  1  0
  9 75  1  0
 10 76  1  0
 11 77  1  0
 11 78  1  0
 12 79  1  0
 13 80  1  0
 14 81  1  0
 14 82  1  0
 15 83  1  0
 16 84  1  0
 17 85  1  0
 17 86  1  0
 18 87  1  0
 19 88  1  0
 20 89  1  0
 20 90  1  0
 21 91  1  0
 21 92  1  0
 25 93  1  6
 26 94  1  0
 26 95  1  0
 30 96  1  0
 30 97  1  0
 31 98  1  0
 31 99  1  0
 32100  1  0
 32101  1  0
 33102  1  0
 33103  1  0
 34104  1  0
 34105  1  0
 35106  1  0
 35107  1  0
 36108  1  0
 36109  1  0
 37110  1  0
 38111  1  0
 39112  1  0
 39113  1  0
 40114  1  0
 40115  1  0
 41116  1  0
 41117  1  0
 42118  1  0
 42119  1  0
 43120  1  0
 43121  1  0
 44122  1  0
 44123  1  0
 45124  1  0
 45125  1  0
 46126  1  0
 46127  1  0
 46128  1  0
 47129  1  0
 47130  1  0
 51131  1  0
 53132  1  0
 53133  1  0
 54134  1  1
 55135  1  0
 56136  1  0
 56137  1  0
 60138  1  0
 61139  1  0
M  END
Download

3D SDF for HMDB0013546 (PGP(18:1(9Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z)))


  Mrv1652303252017112D          

 63 62  0  0  1  0            999 V2000
   22.6022   -3.1886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9271   -3.5784    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   21.2520   -3.1886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2774   -3.5784    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.5769   -3.5784    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.4003   -4.3580    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.9524   -3.1886    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   23.5627   -2.5134    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.3422   -3.8637    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.6276   -2.7988    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.3027   -3.1886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.9778   -2.7988    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   26.6529   -3.1886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.5149   -4.3877    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   27.2908   -2.7621    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.5541   -2.1139    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.3658   -2.1139    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7162   -3.1659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4306   -3.5784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1451   -3.1659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8596   -3.5784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5741   -3.1659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2886   -3.5784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0031   -3.1659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7175   -3.5784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4321   -3.1659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1465   -3.1659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8610   -3.5784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5755   -3.1659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2900   -3.5784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0045   -3.1659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7189   -3.5784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4334   -3.1659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1479   -3.5784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8623   -3.1659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8623   -2.3408    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6817   -4.3580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3962   -4.7705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1107   -4.3580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8252   -4.3580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5396   -4.7705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2541   -4.3580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9686   -4.3580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6831   -4.7705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3976   -4.3580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1120   -4.3580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8265   -4.7705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5410   -4.3580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2555   -4.3580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9700   -4.7705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6844   -4.3580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3989   -4.3580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1134   -4.7705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8279   -4.3580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5423   -4.3580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2568   -4.7705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9713   -4.3580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6859   -4.7705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6859   -5.5955    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   28.0308   -3.1267    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   28.7709   -3.4913    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   28.3955   -2.3866    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.6662   -3.8667    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
 19 18  1  0  0  0  0
 20 19  1  0  0  0  0
 21 20  1  0  0  0  0
 22 21  1  0  0  0  0
 23 22  1  0  0  0  0
 24 23  1  0  0  0  0
 25 24  1  0  0  0  0
 26 25  1  0  0  0  0
 27 26  2  0  0  0  0
 28 27  1  0  0  0  0
 29 28  1  0  0  0  0
 30 29  1  0  0  0  0
 31 30  1  0  0  0  0
 32 31  1  0  0  0  0
 33 32  1  0  0  0  0
 34 33  1  0  0  0  0
 35 34  1  0  0  0  0
 36 35  2  0  0  0  0
  5 35  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  2  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  2  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  2  0  0  0  0
 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
 51 52  2  0  0  0  0
 52 53  1  0  0  0  0
 53 54  1  0  0  0  0
 54 55  2  0  0  0  0
 55 56  1  0  0  0  0
 56 57  1  0  0  0  0
 57 58  1  0  0  0  0
 58  6  1  0  0  0  0
 58 59  2  0  0  0  0
 61 60  2  0  0  0  0
 62 60  1  0  0  0  0
 63 60  1  0  0  0  0
 15 60  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0013546

> <DATABASE_NAME>
hmdb

> <SMILES>
[H][C@](O)(COP(O)(O)=O)COP(O)(=O)OC[C@@]([H])(COC(=O)CCCCCCC\C=C/CCCCCCCC)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/C46H78O13P2/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-36-38-46(49)59-44(42-58-61(53,54)57-40-43(47)39-56-60(50,51)52)41-55-45(48)37-35-33-31-29-27-25-23-18-16-14-12-10-8-6-4-2/h5,7,11,13,17-19,21-23,26,28,32,34,43-44,47H,3-4,6,8-10,12,14-16,20,24-25,27,29-31,33,35-42H2,1-2H3,(H,53,54)(H2,50,51,52)/b7-5-,13-11-,19-17-,22-21-,23-18-,28-26-,34-32-/t43-,44+/m0/s1

> <INCHI_KEY>
IJLGTUSMDTXIPD-JJTNLPPNSA-N

> <FORMULA>
C46H78O13P2

> <MOLECULAR_WEIGHT>
901.0512

> <EXACT_MASS>
900.491765606

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
139

> <JCHEM_AVERAGE_POLARIZABILITY>
99.53738135103984

> <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)-octadec-9-enoyloxy]propoxy](hydroxy)phosphoryl}oxy)-2-hydroxypropoxy]phosphonic acid

> <ALOGPS_LOGP>
7.63

> <JCHEM_LOGP>
11.836583211333334

> <ALOGPS_LOGS>
-6.14

> <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>
250.8060000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
43

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.54e-04 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)-octadec-9-enoyloxy]propoxy(hydroxy)phosphoryl]oxy}-2-hydroxypropoxyphosphonic acid

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0013546 (PGP(18:1(9Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z)))

HMDB0013546
     RDKit          3D
PGP(18:1(9Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z))
139138  0  0  0  0  0  0  0  0999 V2000
    2.2127   -5.5232   -4.2629 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0887   -5.5345   -3.1988 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6480   -4.8478   -2.0183 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1896   -3.7678   -1.4457 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0428   -3.0875   -1.9912 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0899   -3.0508   -0.9610 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6419   -1.9831   -0.5095 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4683   -0.5763   -0.8123 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5834   -0.1482   -1.8400 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4932    0.5912   -1.6074 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9343    1.0828   -0.2769 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2290    0.5340    0.1165 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2911    1.2438    0.3257 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4343    2.6521    0.2225 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8392    3.5391    1.2728 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0630    3.2933    2.5241 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8996    1.9566    3.0933 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0896    1.2614    3.5719 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2304    0.9231    4.8276 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3504    1.1352    5.9635 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7671   -0.1320    6.5788 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8176   -0.7568    5.5633 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2007   -1.3289    4.5317 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4686   -0.6791    5.7963 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3888   -1.1343    5.0367 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4699    0.0631    4.7692 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6677   -0.2002    4.0590 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5497    0.8502    3.7678 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1687    1.9955    4.1771 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8137    0.7665    3.0727 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9155    1.4563    1.7507 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6208    2.9167    1.8072 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7598    3.6262    0.4952 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8766    3.0561   -0.5782 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9927    3.8070   -1.8968 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0917    3.1257   -2.9432 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1435    3.8269   -4.2224 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0949    4.3301   -4.7903 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2632    4.2753   -4.2530 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1075    3.5065   -5.2545 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5380    3.3636   -4.7959 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2344    2.5453   -5.8903 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6852    2.3226   -5.5276 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3121    1.4964   -6.6305 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7796    1.2310   -6.3261 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4265    0.4053   -7.4013 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4414   -2.2031    5.7572 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4617   -2.5308    4.8541 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4765   -3.7070    5.4979 P   0  0  0  0  0  5  0  0  0  0  0  0
   -2.4878   -3.5557    6.9997 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8916   -5.2559    5.1295 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0316   -3.4756    4.8667 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1704   -4.1025    3.6147 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5787   -3.8288    3.1435 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.7735   -2.4487    3.0425 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8245   -4.5022    1.8001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9055   -3.9491    0.8880 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1097   -4.6251   -0.6485 P   0  0  0  0  0  5  0  0  0  0  0  0
   -5.0068   -3.5468   -1.7149 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6876   -5.2675   -0.7082 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9563   -5.8297   -0.8520 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0744   -6.3511   -4.9796 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2069   -5.6136   -3.7854 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1979   -4.5795   -4.8414 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9520   -6.6487   -2.9801 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2327   -5.1188   -3.6901 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5631   -5.2846   -1.5502 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6781   -3.3483   -0.5830 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2908   -2.1347   -2.4042 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3978   -3.6661   -2.8744 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4011   -4.0728   -0.5655 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4383   -2.2015    0.3040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5309   -0.1939   -1.1560 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3354   -0.0667    0.1864 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8265   -0.3946   -2.9206 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0910    0.8503   -2.4751 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2256    0.8149    0.5513 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8880    2.1972   -0.2822 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2621   -0.5789    0.2342 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1976    0.6166    0.6128 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5152    3.1193   -0.2857 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1787    2.8187   -0.6806 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9987    4.6276    0.9965 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3970    4.1308    3.2068 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1579    1.2959    2.6073 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2938    2.1872    4.0707 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8720    1.0340    2.8193 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1915    0.3864    5.0522 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4944    1.8020    5.8103 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9287    1.6848    6.8054 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2160    0.1220    7.4898 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5377   -0.8700    6.7874 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6829   -1.6130    4.0826 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7668    0.5475    5.7291 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1475    0.8336    4.2466 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0900   -0.3042    2.9152 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5863    1.2619    3.7414 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3540    0.9636    0.9512 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0003    1.3658    1.4426 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3178    3.4376    2.5245 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5829    3.0854    2.1816 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4220    4.6877    0.6380 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8340    3.6714    0.1601 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2485    2.0065   -0.7484 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8363    2.9585   -0.2364 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7247    4.8729   -1.7644 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0420    3.7699   -2.2459 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5461    2.0925   -3.0566 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1129    3.0343   -2.4712 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1122    3.9297   -4.7213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2092    4.8513   -5.7606 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6635    5.3398   -4.3250 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3999    3.9825   -3.2239 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6983    2.5006   -5.4098 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0481    4.0796   -6.2030 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9747    4.3620   -4.7094 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5692    2.7756   -3.8561 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7498    1.5512   -5.9591 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1349    3.0601   -6.8576 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1761    3.3396   -5.5501 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7677    1.8616   -4.5390 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224    2.0386   -7.5890 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7789    0.5337   -6.7775 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3023    2.2136   -6.2979 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8789    0.7529   -5.3277 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7524    0.3366   -8.2540 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4060    0.8050   -7.7476 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6542   -0.6343   -7.0407 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8324   -1.8761    6.7199 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2349   -3.0877    5.8283 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9987   -5.1936    4.6697 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0299   -5.1823    3.7136 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4706   -3.6448    2.8979 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2926   -4.1830    3.9108 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6655   -2.2338    2.6788 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8769   -4.2962    1.4918 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7144   -5.5822    1.9319 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9111   -5.5614   -1.6245 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9724   -6.1378   -1.8098 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 22 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 28 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  2  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 25 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  2  0
 49 51  1  0
 49 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 54 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  2  0
 58 60  1  0
 58 61  1  0
  1 62  1  0
  1 63  1  0
  1 64  1  0
  2 65  1  0
  2 66  1  0
  3 67  1  0
  4 68  1  0
  5 69  1  0
  5 70  1  0
  6 71  1  0
  7 72  1  0
  8 73  1  0
  8 74  1  0
  9 75  1  0
 10 76  1  0
 11 77  1  0
 11 78  1  0
 12 79  1  0
 13 80  1  0
 14 81  1  0
 14 82  1  0
 15 83  1  0
 16 84  1  0
 17 85  1  0
 17 86  1  0
 18 87  1  0
 19 88  1  0
 20 89  1  0
 20 90  1  0
 21 91  1  0
 21 92  1  0
 25 93  1  6
 26 94  1  0
 26 95  1  0
 30 96  1  0
 30 97  1  0
 31 98  1  0
 31 99  1  0
 32100  1  0
 32101  1  0
 33102  1  0
 33103  1  0
 34104  1  0
 34105  1  0
 35106  1  0
 35107  1  0
 36108  1  0
 36109  1  0
 37110  1  0
 38111  1  0
 39112  1  0
 39113  1  0
 40114  1  0
 40115  1  0
 41116  1  0
 41117  1  0
 42118  1  0
 42119  1  0
 43120  1  0
 43121  1  0
 44122  1  0
 44123  1  0
 45124  1  0
 45125  1  0
 46126  1  0
 46127  1  0
 46128  1  0
 47129  1  0
 47130  1  0
 51131  1  0
 53132  1  0
 53133  1  0
 54134  1  1
 55135  1  0
 56136  1  0
 56137  1  0
 60138  1  0
 61139  1  0
M  END
Download

PDB for HMDB0013546 (PGP(18:1(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                                  
HETATM    1  C   UNK     0      42.191  -5.952   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      40.931  -6.680   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      39.670  -5.952   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0      43.451  -6.680   0.000  0.00  0.00           O+0
HETATM    5  O   UNK     0      38.410  -6.680   0.000  0.00  0.00           O+0
HETATM    6  O   UNK     0      39.947  -8.135   0.000  0.00  0.00           O+0
HETATM    7  P   UNK     0      44.711  -5.952   0.000  0.00  0.00           P+0
HETATM    8  O   UNK     0      43.984  -4.692   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0      45.439  -7.212   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0      45.972  -5.224   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0      47.232  -5.952   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      48.492  -5.224   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      49.752  -5.952   0.000  0.00  0.00           C+0
HETATM   14  H   UNK     0      42.028  -8.190   0.000  0.00  0.00           H+0
HETATM   15  O   UNK     0      50.943  -5.156   0.000  0.00  0.00           O+0
HETATM   16  H   UNK     0      49.568  -3.946   0.000  0.00  0.00           H+0
HETATM   17  O   UNK     0      47.349  -3.946   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0      14.404  -5.910   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      15.737  -6.680   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      17.071  -5.910   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      18.405  -6.680   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      19.738  -5.910   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      21.072  -6.680   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      22.406  -5.910   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      23.739  -6.680   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      25.073  -5.910   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      26.407  -5.910   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      27.741  -6.680   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      29.074  -5.910   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      30.408  -6.680   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      31.742  -5.910   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      33.075  -6.680   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      34.409  -5.910   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      35.743  -6.680   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      37.076  -5.910   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0      37.076  -4.369   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0      10.606  -8.135   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      11.940  -8.905   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      13.273  -8.135   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      14.607  -8.135   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      15.941  -8.905   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      17.274  -8.135   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      18.608  -8.135   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      19.942  -8.905   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      21.276  -8.135   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      22.609  -8.135   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      23.943  -8.905   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      25.277  -8.135   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      26.610  -8.135   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      27.944  -8.905   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      29.278  -8.135   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      30.611  -8.135   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      31.945  -8.905   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      33.279  -8.135   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      34.612  -8.135   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0      35.946  -8.905   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0      37.280  -8.135   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0      38.614  -8.905   0.000  0.00  0.00           C+0
HETATM   59  O   UNK     0      38.614 -10.445   0.000  0.00  0.00           O+0
HETATM   60  P   UNK     0      52.324  -5.837   0.000  0.00  0.00           P+0
HETATM   61  O   UNK     0      53.706  -6.517   0.000  0.00  0.00           O+0
HETATM   62  O   UNK     0      53.005  -4.455   0.000  0.00  0.00           O+0
HETATM   63  O   UNK     0      51.644  -7.218   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   35                                                       
CONECT    6    2   58                                                       
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   60                                                       
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   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   36    5                                                  
CONECT   36   35                                                            
CONECT   37   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   57                                                       
CONECT   57   56   58                                                       
CONECT   58   57    6   59                                                  
CONECT   59   58                                                            
CONECT   60   61   62   63   15                                             
CONECT   61   60                                                            
CONECT   62   60                                                            
CONECT   63   60                                                            
MASTER        0    0    0    0    0    0    0    0   63    0  124    0
END
Download

3D PDB for HMDB0013546 (PGP(18:1(9Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z)))

COMPND    HMDB0013546
HETATM    1  C1  UNL     1       2.213  -5.523  -4.263  1.00  0.00           C  
HETATM    2  C2  UNL     1       1.089  -5.535  -3.199  1.00  0.00           C  
HETATM    3  C3  UNL     1       1.648  -4.848  -2.018  1.00  0.00           C  
HETATM    4  C4  UNL     1       1.190  -3.768  -1.446  1.00  0.00           C  
HETATM    5  C5  UNL     1      -0.043  -3.088  -1.991  1.00  0.00           C  
HETATM    6  C6  UNL     1      -1.090  -3.051  -0.961  1.00  0.00           C  
HETATM    7  C7  UNL     1      -1.642  -1.983  -0.509  1.00  0.00           C  
HETATM    8  C8  UNL     1      -1.468  -0.576  -0.812  1.00  0.00           C  
HETATM    9  C9  UNL     1      -0.583  -0.148  -1.840  1.00  0.00           C  
HETATM   10  C10 UNL     1       0.493   0.591  -1.607  1.00  0.00           C  
HETATM   11  C11 UNL     1       0.934   1.083  -0.277  1.00  0.00           C  
HETATM   12  C12 UNL     1       2.229   0.534   0.116  1.00  0.00           C  
HETATM   13  C13 UNL     1       3.291   1.244   0.326  1.00  0.00           C  
HETATM   14  C14 UNL     1       3.434   2.652   0.222  1.00  0.00           C  
HETATM   15  C15 UNL     1       3.839   3.539   1.273  1.00  0.00           C  
HETATM   16  C16 UNL     1       4.063   3.293   2.524  1.00  0.00           C  
HETATM   17  C17 UNL     1       3.900   1.957   3.093  1.00  0.00           C  
HETATM   18  C18 UNL     1       5.090   1.261   3.572  1.00  0.00           C  
HETATM   19  C19 UNL     1       5.230   0.923   4.828  1.00  0.00           C  
HETATM   20  C20 UNL     1       4.350   1.135   5.964  1.00  0.00           C  
HETATM   21  C21 UNL     1       3.767  -0.132   6.579  1.00  0.00           C  
HETATM   22  C22 UNL     1       2.818  -0.757   5.563  1.00  0.00           C  
HETATM   23  O1  UNL     1       3.201  -1.329   4.532  1.00  0.00           O  
HETATM   24  O2  UNL     1       1.469  -0.679   5.796  1.00  0.00           O  
HETATM   25  C23 UNL     1       0.389  -1.134   5.037  1.00  0.00           C  
HETATM   26  C24 UNL     1      -0.470   0.063   4.769  1.00  0.00           C  
HETATM   27  O3  UNL     1      -1.668  -0.200   4.059  1.00  0.00           O  
HETATM   28  C25 UNL     1      -2.550   0.850   3.768  1.00  0.00           C  
HETATM   29  O4  UNL     1      -2.169   1.995   4.177  1.00  0.00           O  
HETATM   30  C26 UNL     1      -3.814   0.767   3.073  1.00  0.00           C  
HETATM   31  C27 UNL     1      -3.916   1.456   1.751  1.00  0.00           C  
HETATM   32  C28 UNL     1      -3.621   2.917   1.807  1.00  0.00           C  
HETATM   33  C29 UNL     1      -3.760   3.626   0.495  1.00  0.00           C  
HETATM   34  C30 UNL     1      -2.877   3.056  -0.578  1.00  0.00           C  
HETATM   35  C31 UNL     1      -2.993   3.807  -1.897  1.00  0.00           C  
HETATM   36  C32 UNL     1      -2.092   3.126  -2.943  1.00  0.00           C  
HETATM   37  C33 UNL     1      -2.144   3.827  -4.222  1.00  0.00           C  
HETATM   38  C34 UNL     1      -1.095   4.330  -4.790  1.00  0.00           C  
HETATM   39  C35 UNL     1       0.263   4.275  -4.253  1.00  0.00           C  
HETATM   40  C36 UNL     1       1.107   3.507  -5.254  1.00  0.00           C  
HETATM   41  C37 UNL     1       2.538   3.364  -4.796  1.00  0.00           C  
HETATM   42  C38 UNL     1       3.234   2.545  -5.890  1.00  0.00           C  
HETATM   43  C39 UNL     1       4.685   2.323  -5.528  1.00  0.00           C  
HETATM   44  C40 UNL     1       5.312   1.496  -6.630  1.00  0.00           C  
HETATM   45  C41 UNL     1       6.780   1.231  -6.326  1.00  0.00           C  
HETATM   46  C42 UNL     1       7.426   0.405  -7.401  1.00  0.00           C  
HETATM   47  C43 UNL     1      -0.441  -2.203   5.757  1.00  0.00           C  
HETATM   48  O5  UNL     1      -1.462  -2.531   4.854  1.00  0.00           O  
HETATM   49  P1  UNL     1      -2.476  -3.707   5.498  1.00  0.00           P  
HETATM   50  O6  UNL     1      -2.488  -3.556   7.000  1.00  0.00           O  
HETATM   51  O7  UNL     1      -1.892  -5.256   5.130  1.00  0.00           O  
HETATM   52  O8  UNL     1      -4.032  -3.476   4.867  1.00  0.00           O  
HETATM   53  C44 UNL     1      -4.170  -4.102   3.615  1.00  0.00           C  
HETATM   54  C45 UNL     1      -5.579  -3.829   3.144  1.00  0.00           C  
HETATM   55  O9  UNL     1      -5.774  -2.449   3.043  1.00  0.00           O  
HETATM   56  C46 UNL     1      -5.824  -4.502   1.800  1.00  0.00           C  
HETATM   57  O10 UNL     1      -4.906  -3.949   0.888  1.00  0.00           O  
HETATM   58  P2  UNL     1      -5.110  -4.625  -0.649  1.00  0.00           P  
HETATM   59  O11 UNL     1      -5.007  -3.547  -1.715  1.00  0.00           O  
HETATM   60  O12 UNL     1      -6.688  -5.268  -0.708  1.00  0.00           O  
HETATM   61  O13 UNL     1      -3.956  -5.830  -0.852  1.00  0.00           O  
HETATM   62  H1  UNL     1       2.074  -6.351  -4.980  1.00  0.00           H  
HETATM   63  H2  UNL     1       3.207  -5.614  -3.785  1.00  0.00           H  
HETATM   64  H3  UNL     1       2.198  -4.579  -4.841  1.00  0.00           H  
HETATM   65  H4  UNL     1       0.952  -6.649  -2.980  1.00  0.00           H  
HETATM   66  H5  UNL     1       0.233  -5.119  -3.690  1.00  0.00           H  
HETATM   67  H6  UNL     1       2.563  -5.285  -1.550  1.00  0.00           H  
HETATM   68  H7  UNL     1       1.678  -3.348  -0.583  1.00  0.00           H  
HETATM   69  H8  UNL     1       0.291  -2.135  -2.404  1.00  0.00           H  
HETATM   70  H9  UNL     1      -0.398  -3.666  -2.874  1.00  0.00           H  
HETATM   71  H10 UNL     1      -1.401  -4.073  -0.566  1.00  0.00           H  
HETATM   72  H11 UNL     1      -2.438  -2.202   0.304  1.00  0.00           H  
HETATM   73  H12 UNL     1      -2.531  -0.194  -1.156  1.00  0.00           H  
HETATM   74  H13 UNL     1      -1.335  -0.067   0.186  1.00  0.00           H  
HETATM   75  H14 UNL     1      -0.826  -0.395  -2.921  1.00  0.00           H  
HETATM   76  H15 UNL     1       1.091   0.850  -2.475  1.00  0.00           H  
HETATM   77  H16 UNL     1       0.226   0.815   0.551  1.00  0.00           H  
HETATM   78  H17 UNL     1       0.888   2.197  -0.282  1.00  0.00           H  
HETATM   79  H18 UNL     1       2.262  -0.579   0.234  1.00  0.00           H  
HETATM   80  H19 UNL     1       4.198   0.617   0.613  1.00  0.00           H  
HETATM   81  H20 UNL     1       2.515   3.119  -0.286  1.00  0.00           H  
HETATM   82  H21 UNL     1       4.179   2.819  -0.681  1.00  0.00           H  
HETATM   83  H22 UNL     1       3.999   4.628   0.997  1.00  0.00           H  
HETATM   84  H23 UNL     1       4.397   4.131   3.207  1.00  0.00           H  
HETATM   85  H24 UNL     1       3.158   1.296   2.607  1.00  0.00           H  
HETATM   86  H25 UNL     1       3.294   2.187   4.071  1.00  0.00           H  
HETATM   87  H26 UNL     1       5.872   1.034   2.819  1.00  0.00           H  
HETATM   88  H27 UNL     1       6.192   0.386   5.052  1.00  0.00           H  
HETATM   89  H28 UNL     1       3.494   1.802   5.810  1.00  0.00           H  
HETATM   90  H29 UNL     1       4.929   1.685   6.805  1.00  0.00           H  
HETATM   91  H30 UNL     1       3.216   0.122   7.490  1.00  0.00           H  
HETATM   92  H31 UNL     1       4.538  -0.870   6.787  1.00  0.00           H  
HETATM   93  H32 UNL     1       0.683  -1.613   4.083  1.00  0.00           H  
HETATM   94  H33 UNL     1      -0.767   0.548   5.729  1.00  0.00           H  
HETATM   95  H34 UNL     1       0.147   0.834   4.247  1.00  0.00           H  
HETATM   96  H35 UNL     1      -4.090  -0.304   2.915  1.00  0.00           H  
HETATM   97  H36 UNL     1      -4.586   1.262   3.741  1.00  0.00           H  
HETATM   98  H37 UNL     1      -3.354   0.964   0.951  1.00  0.00           H  
HETATM   99  H38 UNL     1      -5.000   1.366   1.443  1.00  0.00           H  
HETATM  100  H39 UNL     1      -4.318   3.438   2.524  1.00  0.00           H  
HETATM  101  H40 UNL     1      -2.583   3.085   2.182  1.00  0.00           H  
HETATM  102  H41 UNL     1      -3.422   4.688   0.638  1.00  0.00           H  
HETATM  103  H42 UNL     1      -4.834   3.671   0.160  1.00  0.00           H  
HETATM  104  H43 UNL     1      -3.248   2.007  -0.748  1.00  0.00           H  
HETATM  105  H44 UNL     1      -1.836   2.958  -0.236  1.00  0.00           H  
HETATM  106  H45 UNL     1      -2.725   4.873  -1.764  1.00  0.00           H  
HETATM  107  H46 UNL     1      -4.042   3.770  -2.246  1.00  0.00           H  
HETATM  108  H47 UNL     1      -2.546   2.092  -3.057  1.00  0.00           H  
HETATM  109  H48 UNL     1      -1.113   3.034  -2.471  1.00  0.00           H  
HETATM  110  H49 UNL     1      -3.112   3.930  -4.721  1.00  0.00           H  
HETATM  111  H50 UNL     1      -1.209   4.851  -5.761  1.00  0.00           H  
HETATM  112  H51 UNL     1       0.664   5.340  -4.325  1.00  0.00           H  
HETATM  113  H52 UNL     1       0.400   3.983  -3.224  1.00  0.00           H  
HETATM  114  H53 UNL     1       0.698   2.501  -5.410  1.00  0.00           H  
HETATM  115  H54 UNL     1       1.048   4.080  -6.203  1.00  0.00           H  
HETATM  116  H55 UNL     1       2.975   4.362  -4.709  1.00  0.00           H  
HETATM  117  H56 UNL     1       2.569   2.776  -3.856  1.00  0.00           H  
HETATM  118  H57 UNL     1       2.750   1.551  -5.959  1.00  0.00           H  
HETATM  119  H58 UNL     1       3.135   3.060  -6.858  1.00  0.00           H  
HETATM  120  H59 UNL     1       5.176   3.340  -5.550  1.00  0.00           H  
HETATM  121  H60 UNL     1       4.768   1.862  -4.539  1.00  0.00           H  
HETATM  122  H61 UNL     1       5.222   2.039  -7.589  1.00  0.00           H  
HETATM  123  H62 UNL     1       4.779   0.534  -6.778  1.00  0.00           H  
HETATM  124  H63 UNL     1       7.302   2.214  -6.298  1.00  0.00           H  
HETATM  125  H64 UNL     1       6.879   0.753  -5.328  1.00  0.00           H  
HETATM  126  H65 UNL     1       6.752   0.337  -8.254  1.00  0.00           H  
HETATM  127  H66 UNL     1       8.406   0.805  -7.748  1.00  0.00           H  
HETATM  128  H67 UNL     1       7.654  -0.634  -7.041  1.00  0.00           H  
HETATM  129  H68 UNL     1      -0.832  -1.876   6.720  1.00  0.00           H  
HETATM  130  H69 UNL     1       0.235  -3.088   5.828  1.00  0.00           H  
HETATM  131  H70 UNL     1      -0.999  -5.194   4.670  1.00  0.00           H  
HETATM  132  H71 UNL     1      -4.030  -5.182   3.714  1.00  0.00           H  
HETATM  133  H72 UNL     1      -3.471  -3.645   2.898  1.00  0.00           H  
HETATM  134  H73 UNL     1      -6.293  -4.183   3.911  1.00  0.00           H  
HETATM  135  H74 UNL     1      -6.666  -2.234   2.679  1.00  0.00           H  
HETATM  136  H75 UNL     1      -6.877  -4.296   1.492  1.00  0.00           H  
HETATM  137  H76 UNL     1      -5.714  -5.582   1.932  1.00  0.00           H  
HETATM  138  H77 UNL     1      -6.911  -5.561  -1.625  1.00  0.00           H  
HETATM  139  H78 UNL     1      -3.972  -6.138  -1.810  1.00  0.00           H  
CONECT    1    2   62   63   64
CONECT    2    3   65   66
CONECT    3    4    4   67
CONECT    4    5   68
CONECT    5    6   69   70
CONECT    6    7    7   71
CONECT    7    8   72
CONECT    8    9   73   74
CONECT    9   10   10   75
CONECT   10   11   76
CONECT   11   12   77   78
CONECT   12   13   13   79
CONECT   13   14   80
CONECT   14   15   81   82
CONECT   15   16   16   83
CONECT   16   17   84
CONECT   17   18   85   86
CONECT   18   19   19   87
CONECT   19   20   88
CONECT   20   21   89   90
CONECT   21   22   91   92
CONECT   22   23   23   24
CONECT   24   25
CONECT   25   26   47   93
CONECT   26   27   94   95
CONECT   27   28
CONECT   28   29   29   30
CONECT   30   31   96   97
CONECT   31   32   98   99
CONECT   32   33  100  101
CONECT   33   34  102  103
CONECT   34   35  104  105
CONECT   35   36  106  107
CONECT   36   37  108  109
CONECT   37   38   38  110
CONECT   38   39  111
CONECT   39   40  112  113
CONECT   40   41  114  115
CONECT   41   42  116  117
CONECT   42   43  118  119
CONECT   43   44  120  121
CONECT   44   45  122  123
CONECT   45   46  124  125
CONECT   46  126  127  128
CONECT   47   48  129  130
CONECT   48   49
CONECT   49   50   50   51   52
CONECT   51  131
CONECT   52   53
CONECT   53   54  132  133
CONECT   54   55   56  134
CONECT   55  135
CONECT   56   57  136  137
CONECT   57   58
CONECT   58   59   59   60   61
CONECT   60  138
CONECT   61  139
END
Download

SMILES for HMDB0013546 (PGP(18:1(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/CCCCCCCC)OC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC
Download

INCHI for HMDB0013546 (PGP(18:1(9Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z)))

InChI=1S/C46H78O13P2/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-36-38-46(49)59-44(42-58-61(53,54)57-40-43(47)39-56-60(50,51)52)41-55-45(48)37-35-33-31-29-27-25-23-18-16-14-12-10-8-6-4-2/h5,7,11,13,17-19,21-23,26,28,32,34,43-44,47H,3-4,6,8-10,12,14-16,20,24-25,27,29-31,33,35-42H2,1-2H3,(H,53,54)(H2,50,51,52)/b7-5-,13-11-,19-17-,22-21-,23-18-,28-26-,34-32-/t43-,44+/m0/s1
Download
View in JSmolView Stereo Labels
Synonyms
ValueSource
PGP(40:7)Lipid Annotator, HMDB
1-oleoyl-2-docosahexaenoyl-sn-glycero-3-phospho-(1'-sn-glycerol-3'-phosphate)Lipid Annotator, HMDB
PGP(18:1(9Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z))Lipid Annotator
3-sn-phosphatidyl-1'-sn-glycerol 3'-phosphoric acidLipid Annotator, HMDB
1-(9Z-octadecenoyl)-2-(4Z,7Z,10Z,13Z,16Z,19Z-docosahexaenoyl)-sn-glycero-3-phospho-(1'-sn-glycerol-3'-phosphate)Lipid Annotator, HMDB
PGP(18:1/22:6)Lipid Annotator, HMDB
PGP(18:1n9/22:6n3)HMDB
PGP(18:1W9/22:6W3)HMDB
Chemical FormulaC46H78O13P2
Average Molecular Weight901.0512
Monoisotopic Molecular Weight900.491765606
IUPAC Name[(2S)-3-({[(2R)-2-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyloxy]-3-[(9Z)-octadec-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)-octadec-9-enoyloxy]propoxy(hydroxy)phosphoryl]oxy}-2-hydroxypropoxyphosphonic acid
CAS Registry NumberNot Available
SMILES
CCCCCCCC\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/C46H78O13P2/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-36-38-46(49)59-44(42-58-61(53,54)57-40-43(47)39-56-60(50,51)52)41-55-45(48)37-35-33-31-29-27-25-23-18-16-14-12-10-8-6-4-2/h5,7,11,13,17-19,21-23,26,28,32,34,43-44,47H,3-4,6,8-10,12,14-16,20,24-25,27,29-31,33,35-42H2,1-2H3,(H,53,54)(H2,50,51,52)/b7-5-,13-11-,19-17-,22-21-,23-18-,28-26-,34-32-/t43-,44+/m0/s1
InChI KeyIJLGTUSMDTXIPD-JJTNLPPNSA-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 Solubility0.00065 g/LALOGPS
logP7.63ALOGPS
logP11.84ChemAxon
logS-6.1ALOGPS
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 Count43ChemAxon
Refractivity250.81 m³·mol⁻¹ChemAxon
Polarizability99.54 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]+272.30530932474
DeepCCS[M-H]-270.65230932474
DeepCCS[M-2H]-304.68630932474
DeepCCS[M+Na]+278.46230932474
AllCCS[M+H]+302.932859911
AllCCS[M+H-H2O]+303.032859911
AllCCS[M+NH4]+302.832859911
AllCCS[M+Na]+302.832859911
AllCCS[M-H]-302.032859911
AllCCS[M+Na-2H]-309.432859911
AllCCS[M+HCOO]-317.532859911

Predicted Kovats Retention Indices

Not Available
Spectra

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - PGP(18:1(9Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z)) 10V, Positive-QTOFsplash10-0n9r-1396035163-426efbfff7aefc0f71ab2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - PGP(18:1(9Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z)) 20V, Positive-QTOFsplash10-097j-3495023330-7f5445e39934c2a849ce2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - PGP(18:1(9Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z)) 40V, Positive-QTOFsplash10-0a4i-9377104410-dc452baaa2b7b157fd1e2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - PGP(18:1(9Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z)) 10V, Negative-QTOFsplash10-01u1-4092020120-a8c1303bd9d9745c55312017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - PGP(18:1(9Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z)) 20V, Negative-QTOFsplash10-004i-9050000000-cbf8d610681562ec44b82017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - PGP(18:1(9Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z)) 40V, Negative-QTOFsplash10-004i-9000000000-0a03f83cd52f2ba2b2142017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - PGP(18:1(9Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z)) 10V, Positive-QTOFsplash10-0udj-3010009187-2124f8590822614a64bb2021-09-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - PGP(18:1(9Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z)) 20V, Positive-QTOFsplash10-0kbb-2300003930-fdd85ff07b8a278000f02021-09-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - PGP(18:1(9Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z)) 40V, Positive-QTOFsplash10-0019-0231942600-8938562f9f2216bae3812021-09-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - PGP(18:1(9Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z)) 10V, Negative-QTOFsplash10-0002-0000000090-4ac1928a22c0f39aca1f2021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - PGP(18:1(9Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z)) 20V, Negative-QTOFsplash10-0002-9051013160-bdd0c99febedc741cbb92021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - PGP(18:1(9Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z)) 40V, Negative-QTOFsplash10-0fc0-7092000010-d50c374f56e962667a082021-09-25Wishart 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 IDFDB029546
KNApSAcK IDNot Available
Chemspider ID35032723
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound53481864
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.