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Showing metabocard for PGP(16:0/16:0) (HMDB0013472)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2010-05-13 16:08:36 UTC
Update Date2022-11-30 19:04:11 UTC
HMDB IDHMDB0013472
Secondary Accession Numbers
  • HMDB13472
Metabolite Identification
Common NamePGP(16:0/16:0)
DescriptionPGP(16:0/16:0) 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(16:0/16:0), in particular, consists of one chain of palmitic acid at the C-1 position and one chain of palmitic acid at the C-2 position. The palmitic acid moiety is derived from fish oils, milk fats, vegetable oils and animal fats, while the palmitic acid moiety is derived from fish oils, milk fats, vegetable oils and animal fats. 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?1582753121
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0013472 (PGP(16:0/16:0))

PGP(16:0/16:0)
  Mrv1652303302020122D          

 55 54  0  0  1  0            999 V2000
    2.7849    0.9634    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3818    0.3607    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.0918    0.7695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8020    0.3607    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9713   -0.3494    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7923   -0.3494    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6715    0.7708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9613    0.3607    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7968    0.3437    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5071   -0.0665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2174    0.3437    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9275   -0.0665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0493    0.6480    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3125    0.0209    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0493    1.3957    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8810    0.9262    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6378    0.3434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4300    0.5557    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    4.4300    1.3758    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2222    0.3434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0199   -0.1546    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5121    0.7695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5121    1.5410    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2262    0.3564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9403    0.7695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6544    0.3564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3686    0.7695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0827    0.3564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7968    0.7695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5109    0.3564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2250    0.7695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9391    0.3564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6532    0.7695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3673    0.3564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.0815    0.7695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.7956    0.3564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.5097    0.7695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.2239    0.3564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5361   -0.7691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5361   -1.5405    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2502   -0.3560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9643   -0.7691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6785   -0.3560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3926   -0.7691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1067   -0.3560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8208   -0.7691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5349   -0.3560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2490   -0.7691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9631   -0.3560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6772   -0.7691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3914   -0.3560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1055   -0.7691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.8196   -0.3560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.5337   -0.7691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.2478   -0.3560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0  0  0  0
  2  6  1  0  0  0  0
  2  5  1  1  0  0  0
  3  4  1  0  0  0  0
  4 22  1  0  0  0  0
  7  2  1  0  0  0  0
  8  7  1  0  0  0  0
 10  9  1  0  0  0  0
 11 10  1  0  0  0  0
 11 16  1  0  0  0  0
 11  1  1  6  0  0  0
 12 11  1  0  0  0  0
 12 17  1  0  0  0  0
 13  9  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
 13  8  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 18 21  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  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 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 39  6  1  0  0  0  0
 39 40  2  0  0  0  0
 39 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
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 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
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 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
 51 52  1  0  0  0  0
 52 53  1  0  0  0  0
 53 54  1  0  0  0  0
 54 55  1  0  0  0  0
M  END
Download

3D MOL for HMDB0013472 (PGP(16:0/16:0))

HMDB0013472
     RDKit          3D
PGP(16:0/16:0)
129128  0  0  0  0  0  0  0  0999 V2000
    4.9550    8.2837    1.9184 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7954    7.0609    2.1984 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2068    5.8618    1.4182 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2183    6.1493   -0.0375 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8007    5.0804   -0.9434 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4591    4.4758   -0.8586 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0674    3.6652    0.2974 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6291    3.1193    0.1745 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6117    4.2015    0.0819 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8099    3.7252    0.0062 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2037    2.9084    1.2225 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6494    2.4747    1.1451 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9269    1.6653    2.4214 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3551    1.2190    2.4673 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8038    0.3575    1.3459 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1286   -0.9304    1.1996 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2807   -1.3109    2.0237 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4473   -1.7230    0.1281 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9465   -2.9707   -0.2024 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4263   -2.8771   -0.3881 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2040   -1.8637   -1.4680 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8940   -1.6509   -1.7977 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7089   -0.5027   -3.0211 P   0  0  0  0  0  5  0  0  0  0  0  0
    0.7774   -0.2068   -3.1119 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2948   -1.1427   -4.4609 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5371    0.9070   -2.6304 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5783    1.0983   -3.5676 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2732    2.3632   -3.1634 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4035    3.4471   -3.1999 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4690    2.6901   -4.0173 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1350    3.8232   -3.5431 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4871    4.1911   -4.4835 P   0  0  0  0  0  5  0  0  0  0  0  0
   -7.7522    3.6652   -3.8248 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3559    3.6032   -6.0593 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6603    5.8807   -4.5472 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9202   -4.1281   -0.7748 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1225   -4.9084    0.0839 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9101   -4.3952    1.2027 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6265   -6.2184   -0.3873 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0812   -7.0121    0.6172 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3741   -6.3759    1.1766 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9281   -7.3567    2.1331 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1926   -7.1527    2.8361 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4355   -6.0789    3.7993 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3588   -4.6445    3.3346 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6802   -3.7011    4.4316 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6623   -2.2473    4.2017 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4832   -1.5262    3.7944 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7498   -1.5511    2.5424 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3724   -1.0757    1.2932 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4821   -1.7799    0.6498 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1077   -3.1230    0.0414 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0758   -2.9197   -1.0746 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2939    9.0677    2.6517 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1476    8.7134    0.9138 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8762    8.0943    2.0866 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8294    7.2342    1.8987 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7057    6.8046    3.2515 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1305    5.8176    1.7334 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6838    4.9191    1.6472 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2805    6.5147   -0.2807 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5894    7.0880   -0.2436 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6016    4.2432   -0.9736 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9570    5.5059   -2.0095 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3584    3.8062   -1.7874 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6546    5.2548   -1.0366 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6914    2.7016    0.3434 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1121    4.0781    1.2859 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4578    2.5617    1.1357 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5495    2.3880   -0.6349 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7814    4.7598   -0.8822 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7321    4.9509    0.9044 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4617    4.5966   -0.1096 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9015    3.1105   -0.9233 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6005    1.9590    1.1513 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9400    3.4010    2.1553 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8010    1.8528    0.2600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3426    3.3533    1.1530 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2041    0.8560    2.4960 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7726    2.3696    3.2593 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0092    2.1089    2.5117 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4936    0.6842    3.4349 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8911    0.1264    1.5415 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8302    0.9331    0.3915 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1707   -3.6863    0.6223 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4261   -3.3153   -1.1275 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0338   -2.6149    0.6030 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7247   -2.1714   -2.4229 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6265   -0.9028   -1.1023 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4852   -2.1184   -4.3993 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1542    1.2571   -4.5874 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2470    0.2331   -3.6290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6471    2.2052   -2.1234 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6404    3.2920   -3.8131 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

3D SDF for HMDB0013472 (PGP(16:0/16:0))

PGP(16:0/16:0)
  Mrv1652303302020122D          

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M  END
> <DATABASE_ID>
HMDB0013472

> <DATABASE_NAME>
hmdb

> <SMILES>
[H][C@](O)(COP(O)(O)=O)COP(O)(=O)OC[C@@]([H])(COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C38H76O13P2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-37(40)47-33-36(34-50-53(45,46)49-32-35(39)31-48-52(42,43)44)51-38(41)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h35-36,39H,3-34H2,1-2H3,(H,45,46)(H2,42,43,44)/t35-,36+/m0/s1

> <INCHI_KEY>
ONJBJMDJKLHMEK-MPQUPPDSSA-N

> <FORMULA>
C38H76O13P2

> <MOLECULAR_WEIGHT>
802.961

> <EXACT_MASS>
802.476116503

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
129

> <JCHEM_AVERAGE_POLARIZABILITY>
91.75929719554028

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(2S)-3-({[(2R)-2,3-bis(hexadecanoyloxy)propoxy](hydroxy)phosphoryl}oxy)-2-hydroxypropoxy]phosphonic acid

> <ALOGPS_LOGP>
6.51

> <JCHEM_LOGP>
10.813485488

> <ALOGPS_LOGS>
-5.96

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
2.0402061436989327

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.354879296415124

> <JCHEM_PKA_STRONGEST_BASIC>
-3.410499386302644

> <JCHEM_POLAR_SURFACE_AREA>
195.35

> <JCHEM_REFRACTIVITY>
206.18180000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
42

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.82e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-3-{[(2R)-2,3-bis(hexadecanoyloxy)propoxy(hydroxy)phosphoryl]oxy}-2-hydroxypropoxyphosphonic acid

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0013472 (PGP(16:0/16:0))

HMDB0013472
     RDKit          3D
PGP(16:0/16:0)
129128  0  0  0  0  0  0  0  0999 V2000
    4.9550    8.2837    1.9184 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.2068    5.8618    1.4182 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2183    6.1493   -0.0375 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8007    5.0804   -0.9434 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4591    4.4758   -0.8586 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0674    3.6652    0.2974 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6291    3.1193    0.1745 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6117    4.2015    0.0819 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

PDB for HMDB0013472 (PGP(16:0/16:0))

HEADER    PROTEIN                                 30-MAR-20   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: PGP(16:0/16:0)                                    
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   30-MAR-20         0                                  
HETATM    1  H   UNK     0       5.198   1.798   0.000  0.00  0.00           H+0
HETATM    2  C   UNK     0      -4.446   0.673   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -5.771   1.436   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0      -7.097   0.673   0.000  0.00  0.00           O+0
HETATM    5  H   UNK     0      -3.680  -0.652   0.000  0.00  0.00           H+0
HETATM    6  O   UNK     0      -5.212  -0.652   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0      -3.120   1.439   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      -1.794   0.673   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0       1.487   0.642   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       2.813  -0.124   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       4.139   0.642   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       5.465  -0.124   0.000  0.00  0.00           C+0
HETATM   13  P   UNK     0       0.092   1.210   0.000  0.00  0.00           P+0
HETATM   14  O   UNK     0      -0.583   0.039   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0       0.092   2.605   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0       3.511   1.729   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0       6.791   0.641   0.000  0.00  0.00           O+0
HETATM   18  P   UNK     0       8.269   1.037   0.000  0.00  0.00           P+0
HETATM   19  O   UNK     0       8.269   2.568   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0       9.748   0.641   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0       7.504  -0.289   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0      -8.423   1.436   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      -8.423   2.877   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0      -9.756   0.665   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0     -11.089   1.436   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0     -12.422   0.665   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0     -13.755   1.436   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0     -15.088   0.665   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0     -16.421   1.436   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0     -17.754   0.665   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0     -19.087   1.436   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0     -20.420   0.665   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0     -21.753   1.436   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0     -23.086   0.665   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0     -24.419   1.436   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0     -25.752   0.665   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0     -27.085   1.436   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0     -28.418   0.665   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      -6.601  -1.436   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0      -6.601  -2.876   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0      -7.934  -0.665   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      -9.267  -1.436   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0     -10.600  -0.665   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0     -11.933  -1.436   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0     -13.266  -0.665   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0     -14.599  -1.436   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0     -15.932  -0.665   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0     -17.265  -1.436   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0     -18.598  -0.665   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0     -19.931  -1.436   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0     -21.264  -0.665   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0     -22.597  -1.436   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0     -23.930  -0.665   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0     -25.263  -1.436   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0     -26.596  -0.665   0.000  0.00  0.00           C+0
CONECT    1   11                                                            
CONECT    2    3    6    5    7                                             
CONECT    3    2    4                                                       
CONECT    4    3   22                                                       
CONECT    5    2                                                            
CONECT    6    2   39                                                       
CONECT    7    2    8                                                       
CONECT    8    7   13                                                       
CONECT    9   10   13                                                       
CONECT   10    9   11                                                       
CONECT   11   10   16    1   12                                             
CONECT   12   11   17                                                       
CONECT   13    9   14   15    8                                             
CONECT   14   13                                                            
CONECT   15   13                                                            
CONECT   16   11                                                            
CONECT   17   12   18                                                       
CONECT   18   17   19   20   21                                             
CONECT   19   18                                                            
CONECT   20   18                                                            
CONECT   21   18                                                            
CONECT   22    4   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   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                                                       
CONECT   36   35   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37                                                            
CONECT   39    6   40   41                                                  
CONECT   40   39                                                            
CONECT   41   39   42                                                       
CONECT   42   41   43                                                       
CONECT   43   42   44                                                       
CONECT   44   43   45                                                       
CONECT   45   44   46                                                       
CONECT   46   45   47                                                       
CONECT   47   46   48                                                       
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                                                            
MASTER        0    0    0    0    0    0    0    0   55    0  108    0
END
Download

3D PDB for HMDB0013472 (PGP(16:0/16:0))

COMPND    HMDB0013472
HETATM    1  C1  UNL     1       4.955   8.284   1.918  1.00  0.00           C  
HETATM    2  C2  UNL     1       5.795   7.061   2.198  1.00  0.00           C  
HETATM    3  C3  UNL     1       5.207   5.862   1.418  1.00  0.00           C  
HETATM    4  C4  UNL     1       5.218   6.149  -0.038  1.00  0.00           C  
HETATM    5  C5  UNL     1       4.801   5.080  -0.943  1.00  0.00           C  
HETATM    6  C6  UNL     1       3.459   4.476  -0.859  1.00  0.00           C  
HETATM    7  C7  UNL     1       3.067   3.665   0.297  1.00  0.00           C  
HETATM    8  C8  UNL     1       1.629   3.119   0.174  1.00  0.00           C  
HETATM    9  C9  UNL     1       0.612   4.202   0.082  1.00  0.00           C  
HETATM   10  C10 UNL     1      -0.810   3.725   0.006  1.00  0.00           C  
HETATM   11  C11 UNL     1      -1.204   2.908   1.223  1.00  0.00           C  
HETATM   12  C12 UNL     1      -2.649   2.475   1.145  1.00  0.00           C  
HETATM   13  C13 UNL     1      -2.927   1.665   2.421  1.00  0.00           C  
HETATM   14  C14 UNL     1      -4.355   1.219   2.467  1.00  0.00           C  
HETATM   15  C15 UNL     1      -4.804   0.358   1.346  1.00  0.00           C  
HETATM   16  C16 UNL     1      -4.129  -0.930   1.200  1.00  0.00           C  
HETATM   17  O1  UNL     1      -3.281  -1.311   2.024  1.00  0.00           O  
HETATM   18  O2  UNL     1      -4.447  -1.723   0.128  1.00  0.00           O  
HETATM   19  C17 UNL     1      -3.946  -2.971  -0.202  1.00  0.00           C  
HETATM   20  C18 UNL     1      -2.426  -2.877  -0.388  1.00  0.00           C  
HETATM   21  C19 UNL     1      -2.204  -1.864  -1.468  1.00  0.00           C  
HETATM   22  O3  UNL     1      -0.894  -1.651  -1.798  1.00  0.00           O  
HETATM   23  P1  UNL     1      -0.709  -0.503  -3.021  1.00  0.00           P  
HETATM   24  O4  UNL     1       0.777  -0.207  -3.112  1.00  0.00           O  
HETATM   25  O5  UNL     1      -1.295  -1.143  -4.461  1.00  0.00           O  
HETATM   26  O6  UNL     1      -1.537   0.907  -2.630  1.00  0.00           O  
HETATM   27  C20 UNL     1      -2.578   1.098  -3.568  1.00  0.00           C  
HETATM   28  C21 UNL     1      -3.273   2.363  -3.163  1.00  0.00           C  
HETATM   29  O7  UNL     1      -2.403   3.447  -3.200  1.00  0.00           O  
HETATM   30  C22 UNL     1      -4.469   2.690  -4.017  1.00  0.00           C  
HETATM   31  O8  UNL     1      -5.135   3.823  -3.543  1.00  0.00           O  
HETATM   32  P2  UNL     1      -6.487   4.191  -4.483  1.00  0.00           P  
HETATM   33  O9  UNL     1      -7.752   3.665  -3.825  1.00  0.00           O  
HETATM   34  O10 UNL     1      -6.356   3.603  -6.059  1.00  0.00           O  
HETATM   35  O11 UNL     1      -6.660   5.881  -4.547  1.00  0.00           O  
HETATM   36  O12 UNL     1      -1.920  -4.128  -0.775  1.00  0.00           O  
HETATM   37  C23 UNL     1      -1.122  -4.908   0.084  1.00  0.00           C  
HETATM   38  O13 UNL     1      -0.910  -4.395   1.203  1.00  0.00           O  
HETATM   39  C24 UNL     1      -0.626  -6.218  -0.387  1.00  0.00           C  
HETATM   40  C25 UNL     1       0.081  -7.012   0.617  1.00  0.00           C  
HETATM   41  C26 UNL     1       1.374  -6.376   1.177  1.00  0.00           C  
HETATM   42  C27 UNL     1       1.928  -7.357   2.133  1.00  0.00           C  
HETATM   43  C28 UNL     1       3.193  -7.153   2.836  1.00  0.00           C  
HETATM   44  C29 UNL     1       3.436  -6.079   3.799  1.00  0.00           C  
HETATM   45  C30 UNL     1       3.359  -4.645   3.335  1.00  0.00           C  
HETATM   46  C31 UNL     1       3.680  -3.701   4.432  1.00  0.00           C  
HETATM   47  C32 UNL     1       3.662  -2.247   4.202  1.00  0.00           C  
HETATM   48  C33 UNL     1       2.483  -1.526   3.794  1.00  0.00           C  
HETATM   49  C34 UNL     1       1.750  -1.551   2.542  1.00  0.00           C  
HETATM   50  C35 UNL     1       2.372  -1.076   1.293  1.00  0.00           C  
HETATM   51  C36 UNL     1       3.482  -1.780   0.650  1.00  0.00           C  
HETATM   52  C37 UNL     1       3.108  -3.123   0.041  1.00  0.00           C  
HETATM   53  C38 UNL     1       2.076  -2.920  -1.075  1.00  0.00           C  
HETATM   54  H1  UNL     1       5.294   9.068   2.652  1.00  0.00           H  
HETATM   55  H2  UNL     1       5.148   8.713   0.914  1.00  0.00           H  
HETATM   56  H3  UNL     1       3.876   8.094   2.087  1.00  0.00           H  
HETATM   57  H4  UNL     1       6.829   7.234   1.899  1.00  0.00           H  
HETATM   58  H5  UNL     1       5.706   6.805   3.251  1.00  0.00           H  
HETATM   59  H6  UNL     1       4.131   5.818   1.733  1.00  0.00           H  
HETATM   60  H7  UNL     1       5.684   4.919   1.647  1.00  0.00           H  
HETATM   61  H8  UNL     1       6.280   6.515  -0.281  1.00  0.00           H  
HETATM   62  H9  UNL     1       4.589   7.088  -0.244  1.00  0.00           H  
HETATM   63  H10 UNL     1       5.602   4.243  -0.974  1.00  0.00           H  
HETATM   64  H11 UNL     1       4.957   5.506  -2.010  1.00  0.00           H  
HETATM   65  H12 UNL     1       3.358   3.806  -1.787  1.00  0.00           H  
HETATM   66  H13 UNL     1       2.655   5.255  -1.037  1.00  0.00           H  
HETATM   67  H14 UNL     1       3.691   2.702   0.343  1.00  0.00           H  
HETATM   68  H15 UNL     1       3.112   4.078   1.286  1.00  0.00           H  
HETATM   69  H16 UNL     1       1.458   2.562   1.136  1.00  0.00           H  
HETATM   70  H17 UNL     1       1.550   2.388  -0.635  1.00  0.00           H  
HETATM   71  H18 UNL     1       0.781   4.760  -0.882  1.00  0.00           H  
HETATM   72  H19 UNL     1       0.732   4.951   0.904  1.00  0.00           H  
HETATM   73  H20 UNL     1      -1.462   4.597  -0.110  1.00  0.00           H  
HETATM   74  H21 UNL     1      -0.901   3.110  -0.923  1.00  0.00           H  
HETATM   75  H22 UNL     1      -0.600   1.959   1.151  1.00  0.00           H  
HETATM   76  H23 UNL     1      -0.940   3.401   2.155  1.00  0.00           H  
HETATM   77  H24 UNL     1      -2.801   1.853   0.260  1.00  0.00           H  
HETATM   78  H25 UNL     1      -3.343   3.353   1.153  1.00  0.00           H  
HETATM   79  H26 UNL     1      -2.204   0.856   2.496  1.00  0.00           H  
HETATM   80  H27 UNL     1      -2.773   2.370   3.259  1.00  0.00           H  
HETATM   81  H28 UNL     1      -5.009   2.109   2.512  1.00  0.00           H  
HETATM   82  H29 UNL     1      -4.494   0.684   3.435  1.00  0.00           H  
HETATM   83  H30 UNL     1      -5.891   0.126   1.541  1.00  0.00           H  
HETATM   84  H31 UNL     1      -4.830   0.933   0.391  1.00  0.00           H  
HETATM   85  H32 UNL     1      -4.171  -3.686   0.622  1.00  0.00           H  
HETATM   86  H33 UNL     1      -4.426  -3.315  -1.128  1.00  0.00           H  
HETATM   87  H34 UNL     1      -2.034  -2.615   0.603  1.00  0.00           H  
HETATM   88  H35 UNL     1      -2.725  -2.171  -2.423  1.00  0.00           H  
HETATM   89  H36 UNL     1      -2.626  -0.903  -1.102  1.00  0.00           H  
HETATM   90  H37 UNL     1      -1.485  -2.118  -4.399  1.00  0.00           H  
HETATM   91  H38 UNL     1      -2.154   1.257  -4.587  1.00  0.00           H  
HETATM   92  H39 UNL     1      -3.247   0.233  -3.629  1.00  0.00           H  
HETATM   93  H40 UNL     1      -3.647   2.205  -2.123  1.00  0.00           H  
HETATM   94  H41 UNL     1      -1.640   3.292  -3.813  1.00  0.00           H  
HETATM   95  H42 UNL     1      -5.179   1.848  -4.115  1.00  0.00           H  
HETATM   96  H43 UNL     1      -4.106   2.954  -5.038  1.00  0.00           H  
HETATM   97  H44 UNL     1      -6.589   2.635  -6.048  1.00  0.00           H  
HETATM   98  H45 UNL     1      -6.291   6.219  -3.698  1.00  0.00           H  
HETATM   99  H46 UNL     1      -1.496  -6.842  -0.775  1.00  0.00           H  
HETATM  100  H47 UNL     1       0.000  -6.071  -1.309  1.00  0.00           H  
HETATM  101  H48 UNL     1       0.426  -8.011   0.245  1.00  0.00           H  
HETATM  102  H49 UNL     1      -0.544  -7.189   1.542  1.00  0.00           H  
HETATM  103  H50 UNL     1       2.025  -6.240   0.285  1.00  0.00           H  
HETATM  104  H51 UNL     1       1.061  -5.407   1.576  1.00  0.00           H  
HETATM  105  H52 UNL     1       1.130  -7.552   2.929  1.00  0.00           H  
HETATM  106  H53 UNL     1       1.916  -8.368   1.586  1.00  0.00           H  
HETATM  107  H54 UNL     1       3.386  -8.134   3.431  1.00  0.00           H  
HETATM  108  H55 UNL     1       4.084  -7.239   2.101  1.00  0.00           H  
HETATM  109  H56 UNL     1       4.416  -6.260   4.328  1.00  0.00           H  
HETATM  110  H57 UNL     1       2.693  -6.242   4.657  1.00  0.00           H  
HETATM  111  H58 UNL     1       4.051  -4.581   2.472  1.00  0.00           H  
HETATM  112  H59 UNL     1       2.330  -4.472   2.996  1.00  0.00           H  
HETATM  113  H60 UNL     1       2.970  -3.979   5.284  1.00  0.00           H  
HETATM  114  H61 UNL     1       4.682  -4.009   4.893  1.00  0.00           H  
HETATM  115  H62 UNL     1       3.951  -1.807   5.243  1.00  0.00           H  
HETATM  116  H63 UNL     1       4.614  -1.918   3.640  1.00  0.00           H  
HETATM  117  H64 UNL     1       1.679  -1.770   4.613  1.00  0.00           H  
HETATM  118  H65 UNL     1       2.605  -0.389   4.094  1.00  0.00           H  
HETATM  119  H66 UNL     1       1.251  -2.543   2.303  1.00  0.00           H  
HETATM  120  H67 UNL     1       0.814  -0.896   2.700  1.00  0.00           H  
HETATM  121  H68 UNL     1       1.523  -1.068   0.517  1.00  0.00           H  
HETATM  122  H69 UNL     1       2.567   0.055   1.366  1.00  0.00           H  
HETATM  123  H70 UNL     1       3.831  -1.141  -0.221  1.00  0.00           H  
HETATM  124  H71 UNL     1       4.364  -2.014   1.295  1.00  0.00           H  
HETATM  125  H72 UNL     1       4.022  -3.537  -0.414  1.00  0.00           H  
HETATM  126  H73 UNL     1       2.728  -3.800   0.786  1.00  0.00           H  
HETATM  127  H74 UNL     1       2.323  -3.635  -1.889  1.00  0.00           H  
HETATM  128  H75 UNL     1       2.187  -1.907  -1.462  1.00  0.00           H  
HETATM  129  H76 UNL     1       1.073  -3.200  -0.717  1.00  0.00           H  
CONECT    1    2   54   55   56
CONECT    2    3   57   58
CONECT    3    4   59   60
CONECT    4    5   61   62
CONECT    5    6   63   64
CONECT    6    7   65   66
CONECT    7    8   67   68
CONECT    8    9   69   70
CONECT    9   10   71   72
CONECT   10   11   73   74
CONECT   11   12   75   76
CONECT   12   13   77   78
CONECT   13   14   79   80
CONECT   14   15   81   82
CONECT   15   16   83   84
CONECT   16   17   17   18
CONECT   18   19
CONECT   19   20   85   86
CONECT   20   21   36   87
CONECT   21   22   88   89
CONECT   22   23
CONECT   23   24   24   25   26
CONECT   25   90
CONECT   26   27
CONECT   27   28   91   92
CONECT   28   29   30   93
CONECT   29   94
CONECT   30   31   95   96
CONECT   31   32
CONECT   32   33   33   34   35
CONECT   34   97
CONECT   35   98
CONECT   36   37
CONECT   37   38   38   39
CONECT   39   40   99  100
CONECT   40   41  101  102
CONECT   41   42  103  104
CONECT   42   43  105  106
CONECT   43   44  107  108
CONECT   44   45  109  110
CONECT   45   46  111  112
CONECT   46   47  113  114
CONECT   47   48  115  116
CONECT   48   49  117  118
CONECT   49   50  119  120
CONECT   50   51  121  122
CONECT   51   52  123  124
CONECT   52   53  125  126
CONECT   53  127  128  129
END
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SMILES for HMDB0013472 (PGP(16:0/16:0))

[H][C@](O)(COP(O)(O)=O)COP(O)(=O)OC[C@@]([H])(COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCC
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INCHI for HMDB0013472 (PGP(16:0/16:0))

InChI=1S/C38H76O13P2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-37(40)47-33-36(34-50-53(45,46)49-32-35(39)31-48-52(42,43)44)51-38(41)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h35-36,39H,3-34H2,1-2H3,(H,45,46)(H2,42,43,44)/t35-,36+/m0/s1
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View in JSmolView Stereo Labels
Synonyms
ValueSource
1,2-Dihexadecanoylphosphatidylglycerol phosphateChEBI
1,2-Dipalmitoyl-sn-glycero-3-phospho-(1'-sn-glycerol-3'-phosphate)ChEBI
1,2-Dipalmitoylphosphatidylglycerol phosphateChEBI
Phosphatidylglycerol phosphate 16:0/16:0ChEBI
1,2-Dihexadecanoylphosphatidylglycerol phosphoric acidGenerator
1,2-Dipalmitoyl-sn-glycero-3-phospho-(1'-sn-glycerol-3'-phosphoric acid)Generator
1,2-Dipalmitoylphosphatidylglycerol phosphoric acidGenerator
Phosphatidylglycerol phosphoric acid 16:0/16:0Generator
1,2-Dipalmitoyl-rac-glycero-3-phospho-(1'-sn-glycerol-3'-phosphate)HMDB
3-sn-Phosphatidyl-1'-sn-glycerol 3'-phosphoric acidHMDB
PGP(32:0)HMDB
1,2-Dihexadecanoyl-rac-glycero-3-phospho-(1'-sn-glycerol-3'-phosphate)HMDB
PGP(16:0/16:0)Lipid Annotator
Chemical FormulaC38H76O13P2
Average Molecular Weight802.961
Monoisotopic Molecular Weight802.476116503
IUPAC Name[(2S)-3-({[(2R)-2,3-bis(hexadecanoyloxy)propoxy](hydroxy)phosphoryl}oxy)-2-hydroxypropoxy]phosphonic acid
Traditional Name(2S)-3-{[(2R)-2,3-bis(hexadecanoyloxy)propoxy(hydroxy)phosphoryl]oxy}-2-hydroxypropoxyphosphonic acid
CAS Registry NumberNot Available
SMILES
[H][C@](O)(COP(O)(O)=O)COP(O)(=O)OC[C@@]([H])(COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCC
InChI Identifier
InChI=1S/C38H76O13P2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-37(40)47-33-36(34-50-53(45,46)49-32-35(39)31-48-52(42,43)44)51-38(41)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h35-36,39H,3-34H2,1-2H3,(H,45,46)(H2,42,43,44)/t35-,36+/m0/s1
InChI KeyONJBJMDJKLHMEK-MPQUPPDSSA-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
Physiological effect
Organoleptic effect
Disposition
Biological locationRoute of exposureSource
Process
Naturally occurring process
Role
Biological roleIndustrial application
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 Solubility0.00088 g/LALOGPS
logP6.51ALOGPS
logP10.81ChemAxon
logS-6ALOGPS
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 Count42ChemAxon
Refractivity206.18 m³·mol⁻¹ChemAxon
Polarizability91.76 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
DarkChem[M+H]+292.02531661259
DarkChem[M-H]-279.04931661259
DeepCCS[M+H]+262.95530932474
DeepCCS[M-H]-261.1330932474
DeepCCS[M-2H]-294.37230932474
DeepCCS[M+Na]+268.56130932474
AllCCS[M+H]+291.132859911
AllCCS[M+H-H2O]+291.232859911
AllCCS[M+NH4]+291.132859911
AllCCS[M+Na]+291.032859911
AllCCS[M-H]-283.232859911
AllCCS[M+Na-2H]-288.432859911
AllCCS[M+HCOO]-294.132859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
PGP(16:0/16:0)[H][C@](O)(COP(O)(O)=O)COP(O)(=O)OC[C@@]([H])(COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCC4895.7Standard polar33892256
PGP(16:0/16:0)[H][C@](O)(COP(O)(O)=O)COP(O)(=O)OC[C@@]([H])(COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCC4700.1Standard non polar33892256
PGP(16:0/16:0)[H][C@](O)(COP(O)(O)=O)COP(O)(=O)OC[C@@]([H])(COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCC5598.7Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - PGP(16:0/16:0) GC-MS (TMS_1_1) - 70eV, PositiveNot Available2021-10-19Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - PGP(16:0/16:0) GC-MS (TMS_1_2) - 70eV, PositiveNot Available2021-10-19Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - PGP(16:0/16:0) GC-MS (TMS_1_3) - 70eV, PositiveNot Available2021-10-19Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - PGP(16:0/16:0) 10V, Positive-QTOFsplash10-0k9j-0480191630-8f5da3dc73589ad27ea32015-09-15Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - PGP(16:0/16:0) 20V, Positive-QTOFsplash10-052s-1592041300-161f80080f7f887956172015-09-15Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - PGP(16:0/16:0) 40V, Positive-QTOFsplash10-0a4s-4963241100-06672c7b8e06515f0d962015-09-15Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - PGP(16:0/16:0) 10V, Negative-QTOFsplash10-0pds-3090031020-4b194687790d63ffb8ef2015-09-15Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - PGP(16:0/16:0) 20V, Negative-QTOFsplash10-004i-9050000000-a1bf46fc4f76cc8acee42015-09-15Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - PGP(16:0/16:0) 40V, Negative-QTOFsplash10-004i-9010000000-168aacc7c520fbf633d22015-09-15Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - PGP(16:0/16:0) 10V, Negative-QTOFsplash10-0udi-0010000090-5619e2fc6f74a14500582021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - PGP(16:0/16:0) 20V, Negative-QTOFsplash10-0udi-3091041050-9cf6e68eaceac0f750692021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - PGP(16:0/16:0) 40V, Negative-QTOFsplash10-004j-5093082100-737807923db4f959eef02021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - PGP(16:0/16:0) 10V, Positive-QTOFsplash10-0udi-1210060590-6c187fc092c84c325aa12021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - PGP(16:0/16:0) 20V, Positive-QTOFsplash10-0pb9-3700196400-ef4a3a2a41f9662f5a042021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - PGP(16:0/16:0) 40V, Positive-QTOFsplash10-0udj-4395600000-e7daddc00075edaa1f132021-09-24Wishart 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 IDFDB029472
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound49859598
PDB IDNot Available
ChEBI ID136773
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.