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Record Information

Version

5.0

Status

Detected and Quantified

Creation Date

2008-09-25 13:35:02 UTC

Update Date

2022-03-07 02:51:01 UTC

HMDB ID

HMDB0010645

Secondary Accession Numbers

HMDB10645

Metabolite Identification

Common Name

PG(18:2(9Z,12Z)/16:0)

Description

PG(18:2(9Z,12Z)/16:0) is a phosphatidylglycerol or glycerophospholipid (PG or GP). It is a glycerophospholipid in which a phosphoglycerol moiety occupies a glycerol substitution site. 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. PG(18:2(9Z,12Z)/16:0), in particular, consists of one chain of linoleic acid at the C-1 position and one chain of palmitic acid at the C-2 position. The linoleic acid moiety is derived from seed oils, while the palmitic acid moiety is derived from fish oils, milk fats, vegetable oils and animal fats. Phosphatidylglycerol 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 phosphatidylglycerol increases during fetal development. Phosphatidylglycerol 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. PGs have a net charge of -1 at physiological pH and are found in high concentration in mitochondrial membranes and as components of pulmonary surfactant. PG also serves as a precursor for the synthesis of cardiolipin. PG is synthesized from CDP-diacylglycerol and glycerol-3-phosphate.

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI


  Mrv0541 02241201122D          

 53 52  0  0  1  0            999 V2000
   21.3974   -8.5391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7223   -8.9288    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   20.0472   -8.5391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0725   -8.9288    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.3720   -8.9288    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.1955   -9.7084    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.7476   -8.5391    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   22.3579   -7.8639    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.1374   -9.2142    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.4228   -8.1493    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.0978   -8.5391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.7730   -8.1493    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   25.4481   -8.5391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3101   -9.7381    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   26.0859   -8.1126    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.3493   -7.4643    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.1609   -7.4643    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5115   -8.9289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2259   -8.5163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9404   -8.9289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6549   -8.5164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3694   -8.9289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0839   -8.5164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7984   -8.5163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5128   -8.9288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2273   -8.5163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9418   -8.5164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6562   -8.9289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3707   -8.5164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0852   -8.9289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7997   -8.5164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5142   -8.9289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2286   -8.5164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9431   -8.9289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6576   -8.5164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6576   -7.6913    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7640   -9.7084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4785  -10.1209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1929   -9.7084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9074  -10.1209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6219   -9.7084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3363  -10.1209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0508   -9.7084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7653  -10.1209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4797   -9.7084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1942  -10.1209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9087   -9.7084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6232  -10.1209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3376   -9.7084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0521  -10.1209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7666   -9.7084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4810  -10.1209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4810  -10.9459    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  2  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  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
 51 52  1  0  0  0  0
 52  6  1  0  0  0  0
 52 53  2  0  0  0  0
M  END

HMDB0010645
     RDKit          3D
PG(18:2(9Z,12Z)/16:0)
126125  0  0  0  0  0  0  0  0999 V2000
   15.1174    3.3657   -0.2797 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5583    2.6363   -1.4768 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2758    3.1963   -1.9959 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1279    3.2993   -1.0954 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5461    2.1126   -0.4448 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3779    1.3775    0.5111 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0385    1.2495    1.7740 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8127    1.8165    2.3634 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0185    0.6733    2.8977 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8151    0.3082    2.5487 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0440    1.0170    1.5266 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6936    0.1262    0.3475 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8548   -1.0635    0.7709 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5203   -1.9556   -0.3796 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7579   -1.3181   -1.4863 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4251   -0.7569   -1.1246 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5375   -1.8803   -0.5818 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2086   -1.2652   -0.2544 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0034   -0.6111    0.7796 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1934   -1.4472   -1.1526 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1034   -0.9476   -1.0137 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7992   -1.4495    0.2053 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8610   -2.9937    0.1940 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4221   -3.4510    1.3358 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6466   -5.0465    1.6095 P   0  0  0  0  0  5  0  0  0  0  0  0
   -1.2365   -5.3721    3.0916 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3535   -5.3584    1.6592 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9699   -6.1832    0.6567 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0705   -5.9274   -0.1576 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4755   -7.2517   -0.8605 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5916   -7.7552   -1.5950 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6052   -6.9064   -1.8193 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1353   -5.9440   -2.7290 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0989   -0.9431    0.3055 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6487   -0.2683    1.3649 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9539   -0.0599    2.3758 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0784    0.1712    1.2108 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9415   -0.9605    1.7057 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4240   -0.6660    1.5931 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7269   -0.4287    0.1398 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2054   -0.1562   -0.0541 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6971    1.0350    0.6878 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1659    1.2960    0.4967 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5775    1.5659   -0.9051 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9635    2.7095   -1.5625 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0155    4.0844   -1.1136 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1836    4.9210   -0.9576 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2863    4.8033   -0.0347 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.1740    3.6092   -0.0084 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.3266    3.8642    1.0284 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.1677    2.6227    0.9921 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0689    2.6385    0.5775 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.5406    4.2583    0.0091 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.1928    3.6168   -0.3791 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.6262    1.5440   -1.4340 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.3240    2.8905   -2.3243 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.5319    4.2205   -2.4024 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0308    2.6063   -2.9278 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3049    3.8339   -1.6765 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3706    4.0533   -0.2833 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4993    2.3031   -0.0969 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3518    1.3697   -1.3231 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3237    0.8815    0.1944 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7076    0.6791    2.4583 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2400    2.5018    1.7656 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1049    2.3969    3.3270 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5145    0.0700    3.6810 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3851   -0.5799    3.0666 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5367    1.9146    1.1607 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0445    1.3049    1.9853 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1071    0.7168   -0.3637 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6348   -0.1787   -0.1246 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4412   -1.6787    1.5015 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9302   -0.7469    1.2886 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8884   -2.7903    0.0249 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4267   -2.4219   -0.8196 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5727   -2.1231   -2.2533 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3289   -0.5180   -2.0069 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9630   -0.3779   -2.0603 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4769    0.0765   -0.4035 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4278   -2.6633   -1.3465 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9418   -2.2831    0.3601 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0376    0.1747   -0.9272 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6852   -1.1809   -1.9455 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2354   -1.2071    1.1149 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3836   -3.3035   -0.7203 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2025   -3.2936    0.1327 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7068   -4.9097    2.4792 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2024   -5.2584   -1.0196 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9590   -5.5115    0.3486 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7996   -8.0018   -0.1255 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3448   -7.9279   -0.9636 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8957   -7.7832   -2.4236 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4720   -6.4763   -1.2827 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4609   -6.4076   -3.3137 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2312    0.4446    0.1695 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2645    1.0320    1.9136 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6722   -1.8660    1.1154 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6751   -1.1698    2.7512 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0407   -1.4936    1.9645 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6441    0.2120    2.2334 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv0541 02241201122D          

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M  END
> <DATABASE_ID>
HMDB0010645

> <DATABASE_NAME>
hmdb

> <SMILES>
[H][C@](O)(CO)COP(O)(=O)OC[C@@]([H])(COC(=O)CCCCCCC\C=C/C\C=C/CCCCC)OC(=O)CCCCCCCCCCCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C40H75O10P/c1-3-5-7-9-11-13-15-17-18-20-21-23-25-27-29-31-39(43)47-35-38(36-49-51(45,46)48-34-37(42)33-41)50-40(44)32-30-28-26-24-22-19-16-14-12-10-8-6-4-2/h11,13,17-18,37-38,41-42H,3-10,12,14-16,19-36H2,1-2H3,(H,45,46)/b13-11-,18-17-/t37-,38+/m0/s1

> <INCHI_KEY>
IYKXCQWBMRYBPI-WLGRLVTESA-N

> <FORMULA>
C40H75O10P

> <MOLECULAR_WEIGHT>
746.9913

> <EXACT_MASS>
746.509785132

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
88.20802377036975

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(2S)-2,3-dihydroxypropoxy][(2R)-2-(hexadecanoyloxy)-3-[(9Z,12Z)-octadeca-9,12-dienoyloxy]propoxy]phosphinic acid

> <ALOGPS_LOGP>
8.03

> <JCHEM_LOGP>
11.102345536

> <ALOGPS_LOGS>
-6.85

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
13.641245576372423

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8907737771908404

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9689647678483633

> <JCHEM_POLAR_SURFACE_AREA>
148.82000000000002

> <JCHEM_REFRACTIVITY>
206.74410000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
40

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.06e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2,3-dihydroxypropoxy(2R)-2-(hexadecanoyloxy)-3-[(9Z,12Z)-octadeca-9,12-dienoyloxy]propoxyphosphinic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0010645
     RDKit          3D
PG(18:2(9Z,12Z)/16:0)
126125  0  0  0  0  0  0  0  0999 V2000
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  -12.2863    4.8033   -0.0347 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.1740    3.6092   -0.0084 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.3266    3.8642    1.0284 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.1677    2.6227    0.9921 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0689    2.6385    0.5775 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.5406    4.2583    0.0091 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.1928    3.6168   -0.3791 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.6262    1.5440   -1.4340 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.3240    2.8905   -2.3243 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.5319    4.2205   -2.4024 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0308    2.6063   -2.9278 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3049    3.8339   -1.6765 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3706    4.0533   -0.2833 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4993    2.3031   -0.0969 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3518    1.3697   -1.3231 H   0  0  0  0  0  0  0  0  0  0  0  0
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   12.7076    0.6791    2.4583 H   0  0  0  0  0  0  0  0  0  0  0  0
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   11.1049    2.3969    3.3270 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.0445    1.3049    1.9853 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.4267   -2.4219   -0.8196 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.3289   -0.5180   -2.0069 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9630   -0.3779   -2.0603 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4769    0.0765   -0.4035 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4278   -2.6633   -1.3465 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9418   -2.2831    0.3601 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0376    0.1747   -0.9272 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6852   -1.1809   -1.9455 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2354   -1.2071    1.1149 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3836   -3.3035   -0.7203 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2025   -3.2936    0.1327 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7068   -4.9097    2.4792 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2024   -5.2584   -1.0196 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9590   -5.5115    0.3486 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7996   -8.0018   -0.1255 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3448   -7.9279   -0.9636 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8957   -7.7832   -2.4236 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4720   -6.4763   -1.2827 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4609   -6.4076   -3.3137 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2312    0.4446    0.1695 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2645    1.0320    1.9136 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6722   -1.8660    1.1154 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6751   -1.1698    2.7512 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0407   -1.4936    1.9645 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6441    0.2120    2.2334 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1818    0.4427   -0.2805 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5009   -1.3580   -0.4220 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4516   -0.1506   -1.1238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7281   -1.0666    0.3664 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0853    1.9195    0.3350 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4458    0.9871    1.7865 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7003    0.3450    0.8030 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5514    2.0412    1.2336 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1889    0.6363   -1.4870 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6728    1.4142   -1.0355 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3827    2.7108   -2.6445 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8644    2.4291   -1.8152 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2946    4.2389   -0.1954 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3450    4.6611   -1.8840 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7505    6.0085   -0.8077 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6362    5.1113   -2.0179 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.0086    5.6757   -0.2825 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0112    5.1065    1.0365 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.6916    3.3922   -0.9469 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.6847    2.7193    0.4667 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.9316    4.7058    0.6339 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.8722    4.0472    2.0045 H   0  0  0  0  0  0  0  0  0  0  0  0
  -16.0166    2.7328    0.2761 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.5718    1.7466    0.6488 H   0  0  0  0  0  0  0  0  0  0  0  0
  -15.5301    2.4221    2.0242 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0      39.942 -15.940   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      38.682 -16.667   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      37.421 -15.940   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0      41.202 -16.667   0.000  0.00  0.00           O+0
HETATM    5  O   UNK     0      36.161 -16.667   0.000  0.00  0.00           O+0
HETATM    6  O   UNK     0      37.698 -18.122   0.000  0.00  0.00           O+0
HETATM    7  P   UNK     0      42.462 -15.940   0.000  0.00  0.00           P+0
HETATM    8  O   UNK     0      41.735 -14.679   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0      43.190 -17.200   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0      43.723 -15.212   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0      44.983 -15.940   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      46.243 -15.212   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      47.503 -15.940   0.000  0.00  0.00           C+0
HETATM   14  H   UNK     0      39.779 -18.178   0.000  0.00  0.00           H+0
HETATM   15  O   UNK     0      48.694 -15.144   0.000  0.00  0.00           O+0
HETATM   16  H   UNK     0      47.319 -13.933   0.000  0.00  0.00           H+0
HETATM   17  O   UNK     0      45.100 -13.933   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0      12.155 -16.667   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      13.488 -15.897   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      14.822 -16.667   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      16.156 -15.897   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      17.490 -16.667   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      18.823 -15.897   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      20.157 -15.897   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      21.491 -16.667   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      22.824 -15.897   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      24.158 -15.897   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      25.492 -16.667   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      26.825 -15.897   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      28.159 -16.667   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      29.493 -15.897   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      30.827 -16.667   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      32.160 -15.897   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      33.494 -16.667   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      34.828 -15.897   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0      34.828 -14.357   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0      16.359 -18.122   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      17.693 -18.892   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      19.027 -18.122   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      20.360 -18.892   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      21.694 -18.122   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      23.028 -18.892   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      24.361 -18.122   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      25.695 -18.892   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      27.029 -18.122   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      28.363 -18.892   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      29.696 -18.122   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      31.030 -18.892   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      32.364 -18.122   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      33.697 -18.892   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      35.031 -18.122   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      36.365 -18.892   0.000  0.00  0.00           C+0
HETATM   53  O   UNK     0      36.365 -20.432   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   52                                                       
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                                                            
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    6   53                                                  
CONECT   53   52                                                            
MASTER        0    0    0    0    0    0    0    0   53    0  104    0
END

COMPND    HMDB0010645
HETATM    1  C1  UNL     1      15.117   3.366  -0.280  1.00  0.00           C  
HETATM    2  C2  UNL     1      14.558   2.636  -1.477  1.00  0.00           C  
HETATM    3  C3  UNL     1      13.276   3.196  -1.996  1.00  0.00           C  
HETATM    4  C4  UNL     1      12.128   3.299  -1.095  1.00  0.00           C  
HETATM    5  C5  UNL     1      11.546   2.113  -0.445  1.00  0.00           C  
HETATM    6  C6  UNL     1      12.378   1.377   0.511  1.00  0.00           C  
HETATM    7  C7  UNL     1      12.038   1.249   1.774  1.00  0.00           C  
HETATM    8  C8  UNL     1      10.813   1.816   2.363  1.00  0.00           C  
HETATM    9  C9  UNL     1      10.019   0.673   2.898  1.00  0.00           C  
HETATM   10  C10 UNL     1       8.815   0.308   2.549  1.00  0.00           C  
HETATM   11  C11 UNL     1       8.044   1.017   1.527  1.00  0.00           C  
HETATM   12  C12 UNL     1       7.694   0.126   0.348  1.00  0.00           C  
HETATM   13  C13 UNL     1       6.855  -1.063   0.771  1.00  0.00           C  
HETATM   14  C14 UNL     1       6.520  -1.956  -0.380  1.00  0.00           C  
HETATM   15  C15 UNL     1       5.758  -1.318  -1.486  1.00  0.00           C  
HETATM   16  C16 UNL     1       4.425  -0.757  -1.125  1.00  0.00           C  
HETATM   17  C17 UNL     1       3.538  -1.880  -0.582  1.00  0.00           C  
HETATM   18  C18 UNL     1       2.209  -1.265  -0.254  1.00  0.00           C  
HETATM   19  O1  UNL     1       2.003  -0.611   0.780  1.00  0.00           O  
HETATM   20  O2  UNL     1       1.193  -1.447  -1.153  1.00  0.00           O  
HETATM   21  C19 UNL     1      -0.103  -0.948  -1.014  1.00  0.00           C  
HETATM   22  C20 UNL     1      -0.799  -1.450   0.205  1.00  0.00           C  
HETATM   23  C21 UNL     1      -0.861  -2.994   0.194  1.00  0.00           C  
HETATM   24  O3  UNL     1      -1.422  -3.451   1.336  1.00  0.00           O  
HETATM   25  P1  UNL     1      -1.647  -5.046   1.610  1.00  0.00           P  
HETATM   26  O4  UNL     1      -1.236  -5.372   3.092  1.00  0.00           O  
HETATM   27  O5  UNL     1      -3.354  -5.358   1.659  1.00  0.00           O  
HETATM   28  O6  UNL     1      -0.970  -6.183   0.657  1.00  0.00           O  
HETATM   29  C22 UNL     1       0.071  -5.927  -0.158  1.00  0.00           C  
HETATM   30  C23 UNL     1       0.476  -7.252  -0.860  1.00  0.00           C  
HETATM   31  O7  UNL     1      -0.592  -7.755  -1.595  1.00  0.00           O  
HETATM   32  C24 UNL     1       1.605  -6.906  -1.819  1.00  0.00           C  
HETATM   33  O8  UNL     1       1.135  -5.944  -2.729  1.00  0.00           O  
HETATM   34  O9  UNL     1      -2.099  -0.943   0.306  1.00  0.00           O  
HETATM   35  C25 UNL     1      -2.649  -0.268   1.365  1.00  0.00           C  
HETATM   36  O10 UNL     1      -1.954  -0.060   2.376  1.00  0.00           O  
HETATM   37  C26 UNL     1      -4.078   0.171   1.211  1.00  0.00           C  
HETATM   38  C27 UNL     1      -4.942  -0.960   1.706  1.00  0.00           C  
HETATM   39  C28 UNL     1      -6.424  -0.666   1.593  1.00  0.00           C  
HETATM   40  C29 UNL     1      -6.727  -0.429   0.140  1.00  0.00           C  
HETATM   41  C30 UNL     1      -8.205  -0.156  -0.054  1.00  0.00           C  
HETATM   42  C31 UNL     1      -8.697   1.035   0.688  1.00  0.00           C  
HETATM   43  C32 UNL     1     -10.166   1.296   0.497  1.00  0.00           C  
HETATM   44  C33 UNL     1     -10.578   1.566  -0.905  1.00  0.00           C  
HETATM   45  C34 UNL     1      -9.963   2.710  -1.562  1.00  0.00           C  
HETATM   46  C35 UNL     1     -10.015   4.084  -1.114  1.00  0.00           C  
HETATM   47  C36 UNL     1     -11.184   4.921  -0.958  1.00  0.00           C  
HETATM   48  C37 UNL     1     -12.286   4.803  -0.035  1.00  0.00           C  
HETATM   49  C38 UNL     1     -13.174   3.609  -0.008  1.00  0.00           C  
HETATM   50  C39 UNL     1     -14.327   3.864   1.028  1.00  0.00           C  
HETATM   51  C40 UNL     1     -15.168   2.623   0.992  1.00  0.00           C  
HETATM   52  H1  UNL     1      15.069   2.638   0.578  1.00  0.00           H  
HETATM   53  H2  UNL     1      14.541   4.258   0.009  1.00  0.00           H  
HETATM   54  H3  UNL     1      16.193   3.617  -0.379  1.00  0.00           H  
HETATM   55  H4  UNL     1      14.626   1.544  -1.434  1.00  0.00           H  
HETATM   56  H5  UNL     1      15.324   2.891  -2.324  1.00  0.00           H  
HETATM   57  H6  UNL     1      13.532   4.220  -2.402  1.00  0.00           H  
HETATM   58  H7  UNL     1      13.031   2.606  -2.928  1.00  0.00           H  
HETATM   59  H8  UNL     1      11.305   3.834  -1.676  1.00  0.00           H  
HETATM   60  H9  UNL     1      12.371   4.053  -0.283  1.00  0.00           H  
HETATM   61  H10 UNL     1      10.499   2.303  -0.097  1.00  0.00           H  
HETATM   62  H11 UNL     1      11.352   1.370  -1.323  1.00  0.00           H  
HETATM   63  H12 UNL     1      13.324   0.881   0.194  1.00  0.00           H  
HETATM   64  H13 UNL     1      12.708   0.679   2.458  1.00  0.00           H  
HETATM   65  H14 UNL     1      10.240   2.502   1.766  1.00  0.00           H  
HETATM   66  H15 UNL     1      11.105   2.397   3.327  1.00  0.00           H  
HETATM   67  H16 UNL     1      10.515   0.070   3.681  1.00  0.00           H  
HETATM   68  H17 UNL     1       8.385  -0.580   3.067  1.00  0.00           H  
HETATM   69  H18 UNL     1       8.537   1.915   1.161  1.00  0.00           H  
HETATM   70  H19 UNL     1       7.044   1.305   1.985  1.00  0.00           H  
HETATM   71  H20 UNL     1       7.107   0.717  -0.364  1.00  0.00           H  
HETATM   72  H21 UNL     1       8.635  -0.179  -0.125  1.00  0.00           H  
HETATM   73  H22 UNL     1       7.441  -1.679   1.501  1.00  0.00           H  
HETATM   74  H23 UNL     1       5.930  -0.747   1.289  1.00  0.00           H  
HETATM   75  H24 UNL     1       5.888  -2.790   0.025  1.00  0.00           H  
HETATM   76  H25 UNL     1       7.427  -2.422  -0.820  1.00  0.00           H  
HETATM   77  H26 UNL     1       5.573  -2.123  -2.253  1.00  0.00           H  
HETATM   78  H27 UNL     1       6.329  -0.518  -2.007  1.00  0.00           H  
HETATM   79  H28 UNL     1       3.963  -0.378  -2.060  1.00  0.00           H  
HETATM   80  H29 UNL     1       4.477   0.077  -0.403  1.00  0.00           H  
HETATM   81  H30 UNL     1       3.428  -2.663  -1.347  1.00  0.00           H  
HETATM   82  H31 UNL     1       3.942  -2.283   0.360  1.00  0.00           H  
HETATM   83  H32 UNL     1      -0.038   0.175  -0.927  1.00  0.00           H  
HETATM   84  H33 UNL     1      -0.685  -1.181  -1.946  1.00  0.00           H  
HETATM   85  H34 UNL     1      -0.235  -1.207   1.115  1.00  0.00           H  
HETATM   86  H35 UNL     1      -1.384  -3.303  -0.720  1.00  0.00           H  
HETATM   87  H36 UNL     1       0.202  -3.294   0.133  1.00  0.00           H  
HETATM   88  H37 UNL     1      -3.707  -4.910   2.479  1.00  0.00           H  
HETATM   89  H38 UNL     1      -0.202  -5.258  -1.020  1.00  0.00           H  
HETATM   90  H39 UNL     1       0.959  -5.512   0.349  1.00  0.00           H  
HETATM   91  H40 UNL     1       0.800  -8.002  -0.126  1.00  0.00           H  
HETATM   92  H41 UNL     1      -1.345  -7.928  -0.964  1.00  0.00           H  
HETATM   93  H42 UNL     1       1.896  -7.783  -2.424  1.00  0.00           H  
HETATM   94  H43 UNL     1       2.472  -6.476  -1.283  1.00  0.00           H  
HETATM   95  H44 UNL     1       0.461  -6.408  -3.314  1.00  0.00           H  
HETATM   96  H45 UNL     1      -4.231   0.445   0.170  1.00  0.00           H  
HETATM   97  H46 UNL     1      -4.265   1.032   1.914  1.00  0.00           H  
HETATM   98  H47 UNL     1      -4.672  -1.866   1.115  1.00  0.00           H  
HETATM   99  H48 UNL     1      -4.675  -1.170   2.751  1.00  0.00           H  
HETATM  100  H49 UNL     1      -7.041  -1.494   1.965  1.00  0.00           H  
HETATM  101  H50 UNL     1      -6.644   0.212   2.233  1.00  0.00           H  
HETATM  102  H51 UNL     1      -6.182   0.443  -0.280  1.00  0.00           H  
HETATM  103  H52 UNL     1      -6.501  -1.358  -0.422  1.00  0.00           H  
HETATM  104  H53 UNL     1      -8.452  -0.151  -1.124  1.00  0.00           H  
HETATM  105  H54 UNL     1      -8.728  -1.067   0.366  1.00  0.00           H  
HETATM  106  H55 UNL     1      -8.085   1.919   0.335  1.00  0.00           H  
HETATM  107  H56 UNL     1      -8.446   0.987   1.786  1.00  0.00           H  
HETATM  108  H57 UNL     1     -10.700   0.345   0.803  1.00  0.00           H  
HETATM  109  H58 UNL     1     -10.551   2.041   1.234  1.00  0.00           H  
HETATM  110  H59 UNL     1     -10.189   0.636  -1.487  1.00  0.00           H  
HETATM  111  H60 UNL     1     -11.673   1.414  -1.036  1.00  0.00           H  
HETATM  112  H61 UNL     1     -10.383   2.711  -2.644  1.00  0.00           H  
HETATM  113  H62 UNL     1      -8.864   2.429  -1.815  1.00  0.00           H  
HETATM  114  H63 UNL     1      -9.295   4.239  -0.195  1.00  0.00           H  
HETATM  115  H64 UNL     1      -9.345   4.661  -1.884  1.00  0.00           H  
HETATM  116  H65 UNL     1     -10.750   6.009  -0.808  1.00  0.00           H  
HETATM  117  H66 UNL     1     -11.636   5.111  -2.018  1.00  0.00           H  
HETATM  118  H67 UNL     1     -13.009   5.676  -0.283  1.00  0.00           H  
HETATM  119  H68 UNL     1     -12.011   5.107   1.036  1.00  0.00           H  
HETATM  120  H69 UNL     1     -13.692   3.392  -0.947  1.00  0.00           H  
HETATM  121  H70 UNL     1     -12.685   2.719   0.467  1.00  0.00           H  
HETATM  122  H71 UNL     1     -14.932   4.706   0.634  1.00  0.00           H  
HETATM  123  H72 UNL     1     -13.872   4.047   2.005  1.00  0.00           H  
HETATM  124  H73 UNL     1     -16.017   2.733   0.276  1.00  0.00           H  
HETATM  125  H74 UNL     1     -14.572   1.747   0.649  1.00  0.00           H  
HETATM  126  H75 UNL     1     -15.530   2.422   2.024  1.00  0.00           H  
CONECT    1    2   52   53   54
CONECT    2    3   55   56
CONECT    3    4   57   58
CONECT    4    5   59   60
CONECT    5    6   61   62
CONECT    6    7    7   63
CONECT    7    8   64
CONECT    8    9   65   66
CONECT    9   10   10   67
CONECT   10   11   68
CONECT   11   12   69   70
CONECT   12   13   71   72
CONECT   13   14   73   74
CONECT   14   15   75   76
CONECT   15   16   77   78
CONECT   16   17   79   80
CONECT   17   18   81   82
CONECT   18   19   19   20
CONECT   20   21
CONECT   21   22   83   84
CONECT   22   23   34   85
CONECT   23   24   86   87
CONECT   24   25
CONECT   25   26   26   27   28
CONECT   27   88
CONECT   28   29
CONECT   29   30   89   90
CONECT   30   31   32   91
CONECT   31   92
CONECT   32   33   93   94
CONECT   33   95
CONECT   34   35
CONECT   35   36   36   37
CONECT   37   38   96   97
CONECT   38   39   98   99
CONECT   39   40  100  101
CONECT   40   41  102  103
CONECT   41   42  104  105
CONECT   42   43  106  107
CONECT   43   44  108  109
CONECT   44   45  110  111
CONECT   45   46  112  113
CONECT   46   47  114  115
CONECT   47   48  116  117
CONECT   48   49  118  119
CONECT   49   50  120  121
CONECT   50   51  122  123
CONECT   51  124  125  126
END

HMDB0010645
     RDKit          3D
PG(18:2(9Z,12Z)/16:0)
126125  0  0  0  0  0  0  0  0999 V2000
   15.1174    3.3657   -0.2797 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5583    2.6363   -1.4768 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2758    3.1963   -1.9959 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1279    3.2993   -1.0954 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5461    2.1126   -0.4448 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3779    1.3775    0.5111 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0385    1.2495    1.7740 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8127    1.8165    2.3634 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0185    0.6733    2.8977 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8151    0.3082    2.5487 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0440    1.0170    1.5266 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6936    0.1262    0.3475 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8548   -1.0635    0.7709 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5203   -1.9556   -0.3796 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7579   -1.3181   -1.4863 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4251   -0.7569   -1.1246 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5375   -1.8803   -0.5818 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2086   -1.2652   -0.2544 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0034   -0.6111    0.7796 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1934   -1.4472   -1.1526 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1034   -0.9476   -1.0137 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7992   -1.4495    0.2053 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8610   -2.9937    0.1940 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4221   -3.4510    1.3358 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6466   -5.0465    1.6095 P   0  0  0  0  0  5  0  0  0  0  0  0
   -1.2365   -5.3721    3.0916 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3535   -5.3584    1.6592 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9699   -6.1832    0.6567 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0705   -5.9274   -0.1576 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4755   -7.2517   -0.8605 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5916   -7.7552   -1.5950 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6052   -6.9064   -1.8193 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1353   -5.9440   -2.7290 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0989   -0.9431    0.3055 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6487   -0.2683    1.3649 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9539   -0.0599    2.3758 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0784    0.1712    1.2108 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9415   -0.9605    1.7057 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4240   -0.6660    1.5931 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7269   -0.4287    0.1398 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2054   -0.1562   -0.0541 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6971    1.0350    0.6878 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1659    1.2960    0.4967 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5775    1.5659   -0.9051 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9635    2.7095   -1.5625 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0155    4.0844   -1.1136 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1836    4.9210   -0.9576 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2863    4.8033   -0.0347 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.1740    3.6092   -0.0084 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.3266    3.8642    1.0284 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.1677    2.6227    0.9921 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0689    2.6385    0.5775 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.5406    4.2583    0.0091 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.1928    3.6168   -0.3791 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.6262    1.5440   -1.4340 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.3240    2.8905   -2.3243 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.5319    4.2205   -2.4024 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0308    2.6063   -2.9278 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3049    3.8339   -1.6765 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3706    4.0533   -0.2833 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4993    2.3031   -0.0969 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3518    1.3697   -1.3231 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3237    0.8815    0.1944 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7076    0.6791    2.4583 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2400    2.5018    1.7656 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1049    2.3969    3.3270 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5145    0.0700    3.6810 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3851   -0.5799    3.0666 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5367    1.9146    1.1607 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0445    1.3049    1.9853 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1071    0.7168   -0.3637 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6348   -0.1787   -0.1246 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4412   -1.6787    1.5015 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9302   -0.7469    1.2886 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8884   -2.7903    0.0249 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4267   -2.4219   -0.8196 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5727   -2.1231   -2.2533 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3289   -0.5180   -2.0069 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9630   -0.3779   -2.0603 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4769    0.0765   -0.4035 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4278   -2.6633   -1.3465 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9418   -2.2831    0.3601 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0376    0.1747   -0.9272 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6852   -1.1809   -1.9455 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2354   -1.2071    1.1149 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3836   -3.3035   -0.7203 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2025   -3.2936    0.1327 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4720   -6.4763   -1.2827 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4609   -6.4076   -3.3137 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.2645    1.0320    1.9136 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6722   -1.8660    1.1154 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6751   -1.1698    2.7512 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0407   -1.4936    1.9645 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6441    0.2120    2.2334 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1818    0.4427   -0.2805 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5009   -1.3580   -0.4220 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4516   -0.1506   -1.1238 H   0  0  0  0  0  0  0  0  0  0  0  0
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  -10.7003    0.3450    0.8030 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5514    2.0412    1.2336 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1889    0.6363   -1.4870 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6728    1.4142   -1.0355 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3827    2.7108   -2.6445 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8644    2.4291   -1.8152 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2946    4.2389   -0.1954 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3450    4.6611   -1.8840 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7505    6.0085   -0.8077 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6362    5.1113   -2.0179 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.0086    5.6757   -0.2825 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0112    5.1065    1.0365 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.6916    3.3922   -0.9469 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.6847    2.7193    0.4667 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.9316    4.7058    0.6339 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.8722    4.0472    2.0045 H   0  0  0  0  0  0  0  0  0  0  0  0
  -16.0166    2.7328    0.2761 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.5718    1.7466    0.6488 H   0  0  0  0  0  0  0  0  0  0  0  0
  -15.5301    2.4221    2.0242 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
1-(9Z,12Z-Octadecadienoyl)-2-hexadecanoyl-sn-glycero-3-phospho-(1'-glycerol)	HMDB
1-Linoleoyl-2-palmitoyl-sn-glycero-3-phosphoglycerol	HMDB
GPG(18:2/16:0)	HMDB
GPG(18:2N6/16:0)	HMDB
GPG(18:2W6/16:0)	HMDB
GPG(34:2)	HMDB
PG(18:2/16:0)	HMDB
PG(18:2N6/16:0)	HMDB
PG(18:2W6/16:0)	HMDB
PG(34:2)	HMDB
Phosphatidylglycerol(18:2/16:0)	HMDB
Phosphatidylglycerol(18:2n6/16:0)	HMDB
Phosphatidylglycerol(18:2W6/16:0)	HMDB
Phosphatidylglycerol(34:2)	HMDB
1-(9Z,12Z-Octadecadienoyl)-2-hexadecanoyl-sn-glycero-3-phosphoglycerol	HMDB
PG(18:2(9Z,12Z)/16:0)	Lipid Annotator

Chemical Formula

C₄₀H₇₅O₁₀P

Average Molecular Weight

746.9913

Monoisotopic Molecular Weight

746.509785132

IUPAC Name

[(2S)-2,3-dihydroxypropoxy][(2R)-2-(hexadecanoyloxy)-3-[(9Z,12Z)-octadeca-9,12-dienoyloxy]propoxy]phosphinic acid

Traditional Name

(2S)-2,3-dihydroxypropoxy(2R)-2-(hexadecanoyloxy)-3-[(9Z,12Z)-octadeca-9,12-dienoyloxy]propoxyphosphinic acid

CAS Registry Number

Not Available

SMILES

[H][C@](O)(CO)COP(O)(=O)OC[C@@]([H])(COC(=O)CCCCCCC\C=C/C\C=C/CCCCC)OC(=O)CCCCCCCCCCCCCCC

InChI Identifier

InChI=1S/C40H75O10P/c1-3-5-7-9-11-13-15-17-18-20-21-23-25-27-29-31-39(43)47-35-38(36-49-51(45,46)48-34-37(42)33-41)50-40(44)32-30-28-26-24-22-19-16-14-12-10-8-6-4-2/h11,13,17-18,37-38,41-42H,3-10,12,14-16,19-36H2,1-2H3,(H,45,46)/b13-11-,18-17-/t37-,38+/m0/s1

InChI Key

IYKXCQWBMRYBPI-WLGRLVTESA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as phosphatidylglycerols. These are glycerophosphoglycerols in which two fatty acids are bonded to the 1-glycerol moiety through ester linkages. As is the case with diacylglycerols, phosphatidylglycerols can have many different combinations of fatty acids of varying lengths and saturation attached to the C-1 and C-2 positions.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Glycerophospholipids

Sub Class

Glycerophosphoglycerols

Direct Parent

Phosphatidylglycerols

Alternative Parents

Substituents

1,2-diacylglycerophosphoglycerol
Fatty acid ester
Dialkyl phosphate
Dicarboxylic acid or derivatives
Organic phosphoric acid derivative
Phosphoric acid ester
Alkyl phosphate
Fatty acyl
1,2-diol
Carboxylic acid ester
Secondary alcohol
Carboxylic acid derivative
Organic oxide
Organooxygen compound
Alcohol
Organic oxygen compound
Primary alcohol
Carbonyl group
Hydrocarbon derivative
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Diacylglycerophosphoglycerols (LMGP04010877 )

Ontology

Not Available

All Tissues (HMDB: HMDB0010645)

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 20671299)

Cellular substructure

Membrane (HMDB: HMDB0010645)
Extracellular (HMDB: HMDB0010645)

Greylag goose (FooDB: FOOD00368)
Guinea hen (FooDB: FOOD00373)
Ostrich (FooDB: FOOD00422)
Velvet duck (FooDB: FOOD00427)
Pheasant (FooDB: FOOD00430)
Squab (FooDB: FOOD00481)
Turkey (FooDB: FOOD00494)
Quail (FooDB: FOOD00541)
Anatidae (FooDB: FOOD00576)
Rock ptarmigan (FooDB: FOOD00597)
Columbidae (Dove, Pigeon) (FooDB: FOOD00610)
Chicken (FooDB: FOOD00329)
Mallard duck (FooDB: FOOD00353)
Emu (FooDB: FOOD00360)

Equine

Horse (FooDB: FOOD00378)

Lagomorph

Ovis

Sheep (Mutton, Lamb) (FooDB: FOOD00473)

Bovine

Venison

Deer (FooDB: FOOD00524)
Mule deer (FooDB: FOOD00348)
Elk (FooDB: FOOD00359)

Caprae

Domestic goat (FooDB: FOOD00529)

Swine

Domestic pig (FooDB: FOOD00536)
Wild boar (FooDB: FOOD00307)

Process

Naturally occurring process

Not Available

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.00011 g/L	ALOGPS
logP	8.03	ALOGPS
logP	11.1	ChemAxon
logS	-6.8	ALOGPS
pKa (Strongest Acidic)	1.89	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	148.82 Å²	ChemAxon
Rotatable Bond Count	40	ChemAxon
Refractivity	206.74 m³·mol⁻¹	ChemAxon
Polarizability	88.21 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	285.378	31661259
DarkChem	[M-H]-	276.153	31661259
DeepCCS	[M+H]+	271.493	30932474
DeepCCS	[M-H]-	269.404	30932474
DeepCCS	[M-2H]-	302.644	30932474
DeepCCS	[M+Na]+	277.341	30932474
AllCCS	[M+H]+	282.3	32859911
AllCCS	[M+H-H2O]+	282.2	32859911
AllCCS	[M+NH4]+	282.4	32859911
AllCCS	[M+Na]+	282.4	32859911
AllCCS	[M-H]-	272.2	32859911
AllCCS	[M+Na-2H]-	278.3	32859911
AllCCS	[M+HCOO]-	285.1	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
PG(18:2(9Z,12Z)/16:0)	[H][C@](O)(CO)COP(O)(=O)OC[C@@]([H])(COC(=O)CCCCCCC\C=C/C\C=C/CCCCC)OC(=O)CCCCCCCCCCCCCCC	4761.9	Standard polar	33892256
PG(18:2(9Z,12Z)/16:0)	[H][C@](O)(CO)COP(O)(=O)OC[C@@]([H])(COC(=O)CCCCCCC\C=C/C\C=C/CCCCC)OC(=O)CCCCCCCCCCCCCCC	4534.7	Standard non polar	33892256
PG(18:2(9Z,12Z)/16:0)	[H][C@](O)(CO)COP(O)(=O)OC[C@@]([H])(COC(=O)CCCCCCC\C=C/C\C=C/CCCCC)OC(=O)CCCCCCCCCCCCCCC	5264.0	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - PG(18:2(9Z,12Z)/16:0) GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - PG(18:2(9Z,12Z)/16:0) GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - PG(18:2(9Z,12Z)/16:0) GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - PG(18:2(9Z,12Z)/16:0) GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - PG(18:2(9Z,12Z)/16:0) GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - PG(18:2(9Z,12Z)/16:0) GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - PG(18:2(9Z,12Z)/16:0) GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - PG(18:2(9Z,12Z)/16:0) GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - PG(18:2(9Z,12Z)/16:0) GC-MS (TBDMS_1_3) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - PG(18:2(9Z,12Z)/16:0) 10V, Positive-QTOF	splash10-004i-3090520500-6508f4b7601bcda66e72	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - PG(18:2(9Z,12Z)/16:0) 20V, Positive-QTOF	splash10-004i-4191311100-c0d2e0ac61abab335426	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - PG(18:2(9Z,12Z)/16:0) 40V, Positive-QTOF	splash10-072i-8194131000-93e3981deb91b960d5bb	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - PG(18:2(9Z,12Z)/16:0) 10V, Negative-QTOF	splash10-06vi-0190100200-79c9ff9a7b79fca3222e	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - PG(18:2(9Z,12Z)/16:0) 20V, Negative-QTOF	splash10-004i-5290100000-733ac76fe5687c7892a4	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - PG(18:2(9Z,12Z)/16:0) 40V, Negative-QTOF	splash10-004i-9020000000-ea0190c06643c43059b3	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - PG(18:2(9Z,12Z)/16:0) 10V, Negative-QTOF	splash10-0002-0000000900-6a6a3edc7613adf01568	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - PG(18:2(9Z,12Z)/16:0) 20V, Negative-QTOF	splash10-0a6s-0090300400-9e4feeaa0685bf409782	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - PG(18:2(9Z,12Z)/16:0) 40V, Negative-QTOF	splash10-0a92-0190300400-7d17588ba2eb892ce9c8	2021-09-23	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Extracellular
Membrane

Biospecimen Locations

Blood

Tissue Locations

All Tissues

Pathways

Name	SMPDB/PathBank	KEGG
Cardiolipin Biosynthesis CL(18:2(9Z,12Z)/16:0/18:2(9Z,12Z)/16:0)		Not Available
Cardiolipin Biosynthesis CL(18:2(9Z,12Z)/16:0/18:2(9Z,12Z)/16:1(9Z))		Not Available
Cardiolipin Biosynthesis CL(18:2(9Z,12Z)/16:0/18:2(9Z,12Z)/18:0)		Not Available
Cardiolipin Biosynthesis CL(18:2(9Z,12Z)/16:0/18:2(9Z,12Z)/18:1(11Z))		Not Available
Cardiolipin Biosynthesis CL(18:2(9Z,12Z)/16:0/18:2(9Z,12Z)/18:1(9Z))		Not Available

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected and Quantified	0.080 +/- 0.010 uM	Adult (>18 years old)	Both	Normal	20671299	details

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB027795

KNApSAcK ID

Not Available

Chemspider ID

24768144

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

52927142

PDB ID

Not Available

ChEBI ID

89351

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487 ]
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 ]
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Enzymes

Enzyme Details

1. Acyl-CoA:lysophosphatidylglycerol acyltransferase 1

General function:: Involved in acyltransferase activity
Specific function:: Lysophoshatidylglycerol (LPG) specific acyltransferase that recognizes various acyl-CoAs and LPGs as substrates but demonstrates a clear preference for long chain saturated fatty acyl-CoAs and oleoyl-CoA as acyl donors. Prefers oleoyl-LPG over palmitoyl-LPG as an acyl receptor and oleoyl-CoA over lauroyl-CoA as an acyl donor
Gene Name:: LPGAT1
Uniprot ID:: Q92604
Molecular weight:: 43089.1

Showing metabocard for PG(18:2(9Z,12Z)/16:0) (HMDB0010645)

MOL for HMDB0010645 (PG(18:2(9Z,12Z)/16:0))

3D MOL for HMDB0010645 (PG(18:2(9Z,12Z)/16:0))

3D SDF for HMDB0010645 (PG(18:2(9Z,12Z)/16:0))

3D-SDF for HMDB0010645 (PG(18:2(9Z,12Z)/16:0))

PDB for HMDB0010645 (PG(18:2(9Z,12Z)/16:0))

3D PDB for HMDB0010645 (PG(18:2(9Z,12Z)/16:0))

SMILES for HMDB0010645 (PG(18:2(9Z,12Z)/16:0))

INCHI for HMDB0010645 (PG(18:2(9Z,12Z)/16:0))

Structure for HMDB0010645 (PG(18:2(9Z,12Z)/16:0))

3D Structure for HMDB0010645 (PG(18:2(9Z,12Z)/16:0))

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra

Enzymes