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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2017-09-09 08:50:36 UTC

Update Date

2022-11-30 19:26:41 UTC

HMDB ID

HMDB0116631

Secondary Accession Numbers

None

Metabolite Identification

Common Name

PG(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/16:1(9Z))

Description

PG(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/16:1(9Z)) is a phosphatidylglycerol - 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(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/16:1(9Z)), in particular, consists of one chain of docosahexaenoic acid at the C-1 position and one chain of palmitoleic acid at the C-2 position. 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 (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 cardiolipin synthesis.

Structure

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

PG(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/16:1(9Z))
  Mrv1652309181707382D          

 57 56  0  0  1  0            999 V2000
   14.0374  -24.1595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3624  -24.5493    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.6871  -24.1595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7126  -24.5493    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0120  -24.5493    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8354  -25.3289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.3878  -24.1595    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   14.9979  -23.4844    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7775  -24.8347    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.0628  -23.7697    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.7379  -24.1595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4131  -23.7697    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   18.0883  -24.1595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9501  -25.3586    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.7261  -23.7330    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.9894  -23.0847    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.8011  -23.0847    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2975  -24.1369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2975  -23.3654    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5834  -24.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8693  -24.1369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1551  -24.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3301  -24.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6160  -24.1369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9018  -24.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0768  -24.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3626  -24.1369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6485  -24.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8235  -24.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1094  -24.1369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3952  -24.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5702  -24.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8560  -24.1369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1419  -24.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6831  -24.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3972  -24.1369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1114  -24.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9364  -24.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6506  -24.1369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3647  -24.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1210  -25.7414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1210  -26.5128    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4069  -25.3283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6928  -25.7414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9786  -25.3283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2645  -25.7414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5504  -25.3283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8362  -25.7414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1221  -25.3283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4079  -25.7414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5829  -25.7414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8688  -25.3283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1546  -25.7414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4405  -25.3283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7264  -25.7414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0122  -25.3283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2981  -25.7414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  2  6  1  0  0  0  0
  2 14  1  1  0  0  0
  3  2  1  0  0  0  0
  4  1  1  0  0  0  0
  5  3  1  0  0  0  0
  5 18  1  0  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
 12 16  1  6  0  0  0
 12 17  1  0  0  0  0
 13 12  1  0  0  0  0
 13 15  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 41  6  1  0  0  0  0
 41 42  2  0  0  0  0
 41 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  2  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
 55 56  1  0  0  0  0
 56 57  1  0  0  0  0
M  END

HMDB0116631
     RDKit          3D
PG(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/16:1(9Z))
128127  0  0  0  0  0  0  0  0999 V2000
   -2.0352    5.9753   -2.4577 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6064    6.5461   -2.3292 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1392    5.5961   -1.4887 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1759    4.9697   -1.8698 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8361    5.0790   -3.2075 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2961    5.2963   -2.9438 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2135    4.4129   -3.4447 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6579    3.3022   -4.2644 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4749    2.8255   -5.4010 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4921    1.4543   -5.6497 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6456    0.6241   -4.7436 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6076   -0.1582   -5.5150 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2214   -1.3476   -5.2090 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7562   -2.1050   -4.0703 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7358   -3.5582   -4.2748 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7790   -4.1707   -3.4400 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0447   -3.2565   -2.5729 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1397   -3.4722   -1.1542 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1213   -3.4095   -0.3018 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2146   -3.1148   -0.7249 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3300   -3.9677   -0.1937 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5581   -3.6936    1.2834 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6892   -3.2700    2.0379 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7965   -3.9266    1.7437 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4821   -3.7980    2.9170 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5520   -2.3447    3.3903 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.8836   -1.5981    2.0907 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2864   -0.2973    2.1785 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0712    0.1463    0.4266 P   0  0  0  0  0  5  0  0  0  0  0  0
   -5.6926    1.4322    0.1769 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6007   -1.1185   -0.4453 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3511    0.1725    0.5277 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9479    1.5151    0.4272 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1180    1.8676    1.6070 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0365    1.1643    1.9512 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7938    3.3674    1.5868 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5204    3.8176    2.8534 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2818   -1.9541    3.8438 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9840   -1.2209    4.9663 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9287   -0.7914    5.6512 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5481   -0.9643    5.3392 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2441    0.4136    5.7747 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1535    0.6203    6.2187 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2470    0.1215    5.3625 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5311   -1.3360    5.4389 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6516   -1.7193    4.4808 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2801   -1.6954    3.0369 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5021   -1.8508    2.2418 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8008   -0.9606    1.3180 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8811    0.1569    1.1081 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4345    0.0976   -0.3440 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2272    1.0359   -0.5828 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.6944    4.2548   -1.1965 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4023    5.7813   -3.8911 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6901    4.0571   -3.6219 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6198    6.1427   -2.3435 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2234    4.5417   -3.2541 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7216    3.6396   -4.7299 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6053    2.4747   -3.5361 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0386    3.4432   -6.0281 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0785    1.0705   -6.4269 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9873    1.3012   -4.1750 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2546   -0.0063   -4.0885 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2043    0.3704   -6.3627 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4365   -1.8646   -5.8581 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9525   -1.9178   -4.2332 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6895   -1.6956   -3.0893 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2754   -4.1723   -4.9143 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.1741   -2.1683   -2.7494 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.3361   -3.6010    0.7622 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.6087   -2.2393    1.5403 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0668   -0.8560   -1.3101 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.6655    2.2137    0.0757 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8612    1.8152    2.5450 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4657    1.5867    2.6402 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.8016    3.4178    1.0244 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3519    4.3119    3.1701 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

PG(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/16:1(9Z))
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M  END
> <DATABASE_ID>
HMDB0116631

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C44H73O10P/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-24-25-27-29-31-33-35-43(47)51-39-42(40-53-55(49,50)52-38-41(46)37-45)54-44(48)36-34-32-30-28-26-23-16-14-12-10-8-6-4-2/h5,7,11,13-14,16-18,20-21,24-25,29,31,41-42,45-46H,3-4,6,8-10,12,15,19,22-23,26-28,30,32-40H2,1-2H3,(H,49,50)/b7-5-,13-11-,16-14-,18-17-,21-20-,25-24-,31-29-/t41-,42+/m0/s1

> <INCHI_KEY>
XDURMKGSYHXJNA-WHPMWQHLSA-N

> <FORMULA>
C44H73O10P

> <MOLECULAR_WEIGHT>
793.032

> <EXACT_MASS>
792.494135549

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
128

> <JCHEM_AVERAGE_POLARIZABILITY>
90.65660273715146

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(2S)-2,3-dihydroxypropoxy][(2R)-3-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyloxy]-2-[(9Z)-hexadec-9-enoyloxy]propoxy]phosphinic acid

> <ALOGPS_LOGP>
7.61

> <JCHEM_LOGP>
11.071011912666666

> <ALOGPS_LOGS>
-6.84

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
13.641245576372423

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.890773777186765

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9689647678483633

> <JCHEM_POLAR_SURFACE_AREA>
148.82000000000002

> <JCHEM_REFRACTIVITY>
230.73110000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
39

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.14e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2,3-dihydroxypropoxy((2R)-3-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyloxy]-2-[(9Z)-hexadec-9-enoyloxy]propoxy)phosphinic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0116631
     RDKit          3D
PG(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/16:1(9Z))
128127  0  0  0  0  0  0  0  0999 V2000
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M  END

HEADER    PROTEIN                                 18-SEP-17   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: PG(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/16:1(9Z))          
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   18-SEP-17         0                                  
HETATM    1  C   UNK     0      26.203 -45.098   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      24.943 -45.825   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      23.683 -45.098   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0      27.464 -45.825   0.000  0.00  0.00           O+0
HETATM    5  O   UNK     0      22.422 -45.825   0.000  0.00  0.00           O+0
HETATM    6  O   UNK     0      23.959 -47.281   0.000  0.00  0.00           O+0
HETATM    7  P   UNK     0      28.724 -45.098   0.000  0.00  0.00           P+0
HETATM    8  O   UNK     0      27.996 -43.837   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0      29.451 -46.358   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0      29.984 -44.370   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0      31.244 -45.098   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      32.504 -44.370   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      33.765 -45.098   0.000  0.00  0.00           C+0
HETATM   14  H   UNK     0      26.040 -47.336   0.000  0.00  0.00           H+0
HETATM   15  O   UNK     0      34.955 -44.302   0.000  0.00  0.00           O+0
HETATM   16  H   UNK     0      33.580 -43.091   0.000  0.00  0.00           H+0
HETATM   17  O   UNK     0      31.362 -43.091   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0      21.089 -45.055   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      21.089 -43.615   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0      19.756 -45.827   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      18.423 -45.055   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      17.090 -45.827   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      15.549 -45.827   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      14.216 -45.055   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      12.883 -45.827   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      11.343 -45.827   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      10.010 -45.055   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       8.677 -45.827   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       7.137 -45.827   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       5.804 -45.055   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       4.471 -45.827   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       2.931 -45.827   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       1.598 -45.055   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       0.265 -45.827   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -1.275 -45.827   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -2.608 -45.055   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      -3.941 -45.827   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      -5.481 -45.827   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      -6.814 -45.055   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      -8.147 -45.827   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      22.626 -48.051   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0      22.626 -49.491   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0      21.293 -47.279   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      19.960 -48.051   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      18.627 -47.279   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      17.294 -48.051   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      15.961 -47.279   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      14.628 -48.051   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      13.295 -47.279   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      11.961 -48.051   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      10.421 -48.051   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0       9.088 -47.279   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0       7.755 -48.051   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0       6.422 -47.279   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0       5.089 -48.051   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0       3.756 -47.279   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0       2.423 -48.051   0.000  0.00  0.00           C+0
CONECT    1    2    4                                                       
CONECT    2    1    6   14    3                                             
CONECT    3    2    5                                                       
CONECT    4    1    7                                                       
CONECT    5    3   18                                                       
CONECT    6    2   41                                                       
CONECT    7    4    8    9   10                                             
CONECT    8    7                                                            
CONECT    9    7                                                            
CONECT   10    7   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   16   17   13                                             
CONECT   13   12   15                                                       
CONECT   14    2                                                            
CONECT   15   13                                                            
CONECT   16   12                                                            
CONECT   17   12                                                            
CONECT   18    5   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   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                                                       
CONECT   36   35   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   39                                                       
CONECT   39   38   40                                                       
CONECT   40   39                                                            
CONECT   41    6   42   43                                                  
CONECT   42   41                                                            
CONECT   43   41   44                                                       
CONECT   44   43   45                                                       
CONECT   45   44   46                                                       
CONECT   46   45   47                                                       
CONECT   47   46   48                                                       
CONECT   48   47   49                                                       
CONECT   49   48   50                                                       
CONECT   50   49   51                                                       
CONECT   51   50   52                                                       
CONECT   52   51   53                                                       
CONECT   53   52   54                                                       
CONECT   54   53   55                                                       
CONECT   55   54   56                                                       
CONECT   56   55   57                                                       
CONECT   57   56                                                            
MASTER        0    0    0    0    0    0    0    0   57    0  112    0
END

COMPND    HMDB0116631
HETATM    1  C1  UNL     1      -2.035   5.975  -2.458  1.00  0.00           C  
HETATM    2  C2  UNL     1      -0.606   6.546  -2.329  1.00  0.00           C  
HETATM    3  C3  UNL     1       0.139   5.596  -1.489  1.00  0.00           C  
HETATM    4  C4  UNL     1       1.176   4.970  -1.870  1.00  0.00           C  
HETATM    5  C5  UNL     1       1.836   5.079  -3.208  1.00  0.00           C  
HETATM    6  C6  UNL     1       3.296   5.296  -2.944  1.00  0.00           C  
HETATM    7  C7  UNL     1       4.213   4.413  -3.445  1.00  0.00           C  
HETATM    8  C8  UNL     1       3.658   3.302  -4.264  1.00  0.00           C  
HETATM    9  C9  UNL     1       4.475   2.826  -5.401  1.00  0.00           C  
HETATM   10  C10 UNL     1       4.492   1.454  -5.650  1.00  0.00           C  
HETATM   11  C11 UNL     1       3.646   0.624  -4.744  1.00  0.00           C  
HETATM   12  C12 UNL     1       2.608  -0.158  -5.515  1.00  0.00           C  
HETATM   13  C13 UNL     1       2.221  -1.348  -5.209  1.00  0.00           C  
HETATM   14  C14 UNL     1       2.756  -2.105  -4.070  1.00  0.00           C  
HETATM   15  C15 UNL     1       2.736  -3.558  -4.275  1.00  0.00           C  
HETATM   16  C16 UNL     1       1.779  -4.171  -3.440  1.00  0.00           C  
HETATM   17  C17 UNL     1       1.045  -3.256  -2.573  1.00  0.00           C  
HETATM   18  C18 UNL     1       1.140  -3.472  -1.154  1.00  0.00           C  
HETATM   19  C19 UNL     1       0.121  -3.410  -0.302  1.00  0.00           C  
HETATM   20  C20 UNL     1      -1.215  -3.115  -0.725  1.00  0.00           C  
HETATM   21  C21 UNL     1      -2.330  -3.968  -0.194  1.00  0.00           C  
HETATM   22  C22 UNL     1      -2.558  -3.694   1.283  1.00  0.00           C  
HETATM   23  O1  UNL     1      -1.689  -3.270   2.038  1.00  0.00           O  
HETATM   24  O2  UNL     1      -3.797  -3.927   1.744  1.00  0.00           O  
HETATM   25  C23 UNL     1      -4.482  -3.798   2.917  1.00  0.00           C  
HETATM   26  C24 UNL     1      -4.552  -2.345   3.390  1.00  0.00           C  
HETATM   27  C25 UNL     1      -4.884  -1.598   2.091  1.00  0.00           C  
HETATM   28  O3  UNL     1      -5.286  -0.297   2.179  1.00  0.00           O  
HETATM   29  P1  UNL     1      -5.071   0.146   0.427  1.00  0.00           P  
HETATM   30  O4  UNL     1      -5.693   1.432   0.177  1.00  0.00           O  
HETATM   31  O5  UNL     1      -5.601  -1.119  -0.445  1.00  0.00           O  
HETATM   32  O6  UNL     1      -3.351   0.172   0.528  1.00  0.00           O  
HETATM   33  C26 UNL     1      -2.948   1.515   0.427  1.00  0.00           C  
HETATM   34  C27 UNL     1      -2.118   1.868   1.607  1.00  0.00           C  
HETATM   35  O7  UNL     1      -1.036   1.164   1.951  1.00  0.00           O  
HETATM   36  C28 UNL     1      -1.794   3.367   1.587  1.00  0.00           C  
HETATM   37  O8  UNL     1      -1.520   3.818   2.853  1.00  0.00           O  
HETATM   38  O9  UNL     1      -3.282  -1.954   3.844  1.00  0.00           O  
HETATM   39  C29 UNL     1      -2.984  -1.221   4.966  1.00  0.00           C  
HETATM   40  O10 UNL     1      -3.929  -0.791   5.651  1.00  0.00           O  
HETATM   41  C30 UNL     1      -1.548  -0.964   5.339  1.00  0.00           C  
HETATM   42  C31 UNL     1      -1.244   0.414   5.775  1.00  0.00           C  
HETATM   43  C32 UNL     1       0.154   0.620   6.219  1.00  0.00           C  
HETATM   44  C33 UNL     1       1.247   0.121   5.363  1.00  0.00           C  
HETATM   45  C34 UNL     1       1.531  -1.336   5.439  1.00  0.00           C  
HETATM   46  C35 UNL     1       2.652  -1.719   4.481  1.00  0.00           C  
HETATM   47  C36 UNL     1       2.280  -1.695   3.037  1.00  0.00           C  
HETATM   48  C37 UNL     1       3.502  -1.851   2.242  1.00  0.00           C  
HETATM   49  C38 UNL     1       3.801  -0.961   1.318  1.00  0.00           C  
HETATM   50  C39 UNL     1       2.881   0.157   1.108  1.00  0.00           C  
HETATM   51  C40 UNL     1       2.435   0.098  -0.344  1.00  0.00           C  
HETATM   52  C41 UNL     1       1.227   1.036  -0.583  1.00  0.00           C  
HETATM   53  C42 UNL     1       1.014   1.033  -2.076  1.00  0.00           C  
HETATM   54  C43 UNL     1      -0.215   1.706  -2.562  1.00  0.00           C  
HETATM   55  C44 UNL     1      -0.271   1.707  -4.101  1.00  0.00           C  
HETATM   56  H1  UNL     1      -2.660   6.594  -3.103  1.00  0.00           H  
HETATM   57  H2  UNL     1      -2.447   6.050  -1.430  1.00  0.00           H  
HETATM   58  H3  UNL     1      -1.990   4.893  -2.770  1.00  0.00           H  
HETATM   59  H4  UNL     1      -0.176   6.815  -3.287  1.00  0.00           H  
HETATM   60  H5  UNL     1      -0.741   7.487  -1.735  1.00  0.00           H  
HETATM   61  H6  UNL     1      -0.307   5.469  -0.459  1.00  0.00           H  
HETATM   62  H7  UNL     1       1.694   4.255  -1.196  1.00  0.00           H  
HETATM   63  H8  UNL     1       1.402   5.781  -3.891  1.00  0.00           H  
HETATM   64  H9  UNL     1       1.690   4.057  -3.622  1.00  0.00           H  
HETATM   65  H10 UNL     1       3.620   6.143  -2.344  1.00  0.00           H  
HETATM   66  H11 UNL     1       5.223   4.542  -3.254  1.00  0.00           H  
HETATM   67  H12 UNL     1       2.722   3.640  -4.730  1.00  0.00           H  
HETATM   68  H13 UNL     1       3.605   2.475  -3.536  1.00  0.00           H  
HETATM   69  H14 UNL     1       5.039   3.443  -6.028  1.00  0.00           H  
HETATM   70  H15 UNL     1       5.078   1.071  -6.427  1.00  0.00           H  
HETATM   71  H16 UNL     1       2.987   1.301  -4.175  1.00  0.00           H  
HETATM   72  H17 UNL     1       4.255  -0.006  -4.088  1.00  0.00           H  
HETATM   73  H18 UNL     1       2.204   0.370  -6.363  1.00  0.00           H  
HETATM   74  H19 UNL     1       1.436  -1.865  -5.858  1.00  0.00           H  
HETATM   75  H20 UNL     1       3.953  -1.918  -4.233  1.00  0.00           H  
HETATM   76  H21 UNL     1       2.690  -1.696  -3.089  1.00  0.00           H  
HETATM   77  H22 UNL     1       3.275  -4.172  -4.914  1.00  0.00           H  
HETATM   78  H23 UNL     1       1.624  -5.223  -3.466  1.00  0.00           H  
HETATM   79  H24 UNL     1       1.174  -2.168  -2.749  1.00  0.00           H  
HETATM   80  H25 UNL     1      -0.060  -3.429  -2.957  1.00  0.00           H  
HETATM   81  H26 UNL     1       2.129  -3.715  -0.720  1.00  0.00           H  
HETATM   82  H27 UNL     1       0.336  -3.601   0.762  1.00  0.00           H  
HETATM   83  H28 UNL     1      -1.392  -3.112  -1.842  1.00  0.00           H  
HETATM   84  H29 UNL     1      -1.464  -2.037  -0.434  1.00  0.00           H  
HETATM   85  H30 UNL     1      -2.137  -5.018  -0.408  1.00  0.00           H  
HETATM   86  H31 UNL     1      -3.291  -3.678  -0.703  1.00  0.00           H  
HETATM   87  H32 UNL     1      -5.576  -4.031   2.673  1.00  0.00           H  
HETATM   88  H33 UNL     1      -4.198  -4.479   3.727  1.00  0.00           H  
HETATM   89  H34 UNL     1      -5.363  -2.141   4.096  1.00  0.00           H  
HETATM   90  H35 UNL     1      -3.927  -1.706   1.484  1.00  0.00           H  
HETATM   91  H36 UNL     1      -5.609  -2.239   1.540  1.00  0.00           H  
HETATM   92  H37 UNL     1      -6.067  -0.856  -1.310  1.00  0.00           H  
HETATM   93  H38 UNL     1      -2.167   1.448  -0.431  1.00  0.00           H  
HETATM   94  H39 UNL     1      -3.665   2.214   0.076  1.00  0.00           H  
HETATM   95  H40 UNL     1      -2.861   1.815   2.545  1.00  0.00           H  
HETATM   96  H41 UNL     1      -0.466   1.587   2.640  1.00  0.00           H  
HETATM   97  H42 UNL     1      -2.512   3.924   0.997  1.00  0.00           H  
HETATM   98  H43 UNL     1      -0.802   3.418   1.024  1.00  0.00           H  
HETATM   99  H44 UNL     1      -2.352   4.312   3.170  1.00  0.00           H  
HETATM  100  H45 UNL     1      -1.326  -1.671   6.144  1.00  0.00           H  
HETATM  101  H46 UNL     1      -0.981  -1.134   4.389  1.00  0.00           H  
HETATM  102  H47 UNL     1      -1.933   0.730   6.629  1.00  0.00           H  
HETATM  103  H48 UNL     1      -1.474   1.193   5.002  1.00  0.00           H  
HETATM  104  H49 UNL     1       0.328   1.686   6.561  1.00  0.00           H  
HETATM  105  H50 UNL     1       0.250   0.029   7.204  1.00  0.00           H  
HETATM  106  H51 UNL     1       1.080   0.466   4.298  1.00  0.00           H  
HETATM  107  H52 UNL     1       2.210   0.643   5.638  1.00  0.00           H  
HETATM  108  H53 UNL     1       1.975  -1.496   6.487  1.00  0.00           H  
HETATM  109  H54 UNL     1       0.755  -2.060   5.358  1.00  0.00           H  
HETATM  110  H55 UNL     1       2.833  -2.821   4.714  1.00  0.00           H  
HETATM  111  H56 UNL     1       3.584  -1.200   4.694  1.00  0.00           H  
HETATM  112  H57 UNL     1       1.550  -0.956   2.752  1.00  0.00           H  
HETATM  113  H58 UNL     1       1.705  -2.684   2.845  1.00  0.00           H  
HETATM  114  H59 UNL     1       4.124  -2.723   2.483  1.00  0.00           H  
HETATM  115  H60 UNL     1       4.699  -1.064   0.725  1.00  0.00           H  
HETATM  116  H61 UNL     1       2.070   0.358   1.747  1.00  0.00           H  
HETATM  117  H62 UNL     1       3.521   1.141   1.128  1.00  0.00           H  
HETATM  118  H63 UNL     1       3.204   0.476  -1.016  1.00  0.00           H  
HETATM  119  H64 UNL     1       2.147  -0.924  -0.667  1.00  0.00           H  
HETATM  120  H65 UNL     1       1.370   2.014  -0.176  1.00  0.00           H  
HETATM  121  H66 UNL     1       0.402   0.506  -0.055  1.00  0.00           H  
HETATM  122  H67 UNL     1       1.857   1.726  -2.419  1.00  0.00           H  
HETATM  123  H68 UNL     1       1.160   0.083  -2.548  1.00  0.00           H  
HETATM  124  H69 UNL     1      -0.416   2.719  -2.223  1.00  0.00           H  
HETATM  125  H70 UNL     1      -1.106   1.007  -2.333  1.00  0.00           H  
HETATM  126  H71 UNL     1       0.325   2.481  -4.565  1.00  0.00           H  
HETATM  127  H72 UNL     1      -0.086   0.699  -4.526  1.00  0.00           H  
HETATM  128  H73 UNL     1      -1.339   1.957  -4.350  1.00  0.00           H  
CONECT    1    2   56   57   58
CONECT    2    3   59   60
CONECT    3    4    4   61
CONECT    4    5   62
CONECT    5    6   63   64
CONECT    6    7    7   65
CONECT    7    8   66
CONECT    8    9   67   68
CONECT    9   10   10   69
CONECT   10   11   70
CONECT   11   12   71   72
CONECT   12   13   13   73
CONECT   13   14   74
CONECT   14   15   75   76
CONECT   15   16   16   77
CONECT   16   17   78
CONECT   17   18   79   80
CONECT   18   19   19   81
CONECT   19   20   82
CONECT   20   21   83   84
CONECT   21   22   85   86
CONECT   22   23   23   24
CONECT   24   25
CONECT   25   26   87   88
CONECT   26   27   38   89
CONECT   27   28   90   91
CONECT   28   29
CONECT   29   30   30   31   32
CONECT   31   92
CONECT   32   33
CONECT   33   34   93   94
CONECT   34   35   36   95
CONECT   35   96
CONECT   36   37   97   98
CONECT   37   99
CONECT   38   39
CONECT   39   40   40   41
CONECT   41   42  100  101
CONECT   42   43  102  103
CONECT   43   44  104  105
CONECT   44   45  106  107
CONECT   45   46  108  109
CONECT   46   47  110  111
CONECT   47   48  112  113
CONECT   48   49   49  114
CONECT   49   50  115
CONECT   50   51  116  117
CONECT   51   52  118  119
CONECT   52   53  120  121
CONECT   53   54  122  123
CONECT   54   55  124  125
CONECT   55  126  127  128
END

HMDB0116631
     RDKit          3D
PG(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/16:1(9Z))
128127  0  0  0  0  0  0  0  0999 V2000
   -2.0352    5.9753   -2.4577 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6064    6.5461   -2.3292 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1392    5.5961   -1.4887 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1759    4.9697   -1.8698 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8361    5.0790   -3.2075 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2961    5.2963   -2.9438 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2135    4.4129   -3.4447 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6579    3.3022   -4.2644 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4749    2.8255   -5.4010 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4921    1.4543   -5.6497 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6456    0.6241   -4.7436 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6076   -0.1582   -5.5150 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2214   -1.3476   -5.2090 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7562   -2.1050   -4.0703 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7358   -3.5582   -4.2748 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7790   -4.1707   -3.4400 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0447   -3.2565   -2.5729 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1397   -3.4722   -1.1542 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1213   -3.4095   -0.3018 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2146   -3.1148   -0.7249 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3300   -3.9677   -0.1937 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5581   -3.6936    1.2834 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6892   -3.2700    2.0379 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7965   -3.9266    1.7437 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4821   -3.7980    2.9170 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5520   -2.3447    3.3903 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.8836   -1.5981    2.0907 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2864   -0.2973    2.1785 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0712    0.1463    0.4266 P   0  0  0  0  0  5  0  0  0  0  0  0
   -5.6926    1.4322    0.1769 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6007   -1.1185   -0.4453 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3511    0.1725    0.5277 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9479    1.5151    0.4272 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1180    1.8676    1.6070 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0365    1.1643    1.9512 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7938    3.3674    1.5868 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5204    3.8176    2.8534 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2818   -1.9541    3.8438 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9840   -1.2209    4.9663 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9287   -0.7914    5.6512 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5481   -0.9643    5.3392 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2441    0.4136    5.7747 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1535    0.6203    6.2187 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2470    0.1215    5.3625 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5311   -1.3360    5.4389 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6516   -1.7193    4.4808 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2801   -1.6954    3.0369 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5021   -1.8508    2.2418 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8008   -0.9606    1.3180 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8811    0.1569    1.1081 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4345    0.0976   -0.3440 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2272    1.0359   -0.5828 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0137    1.0328   -2.0761 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2150    1.7062   -2.5624 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2708    1.7074   -4.1007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6604    6.5941   -3.1030 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4472    6.0502   -1.4303 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9899    4.8933   -2.7700 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1762    6.8151   -3.2870 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7409    7.4873   -1.7355 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3067    5.4686   -0.4585 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6944    4.2548   -1.1965 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4023    5.7813   -3.8911 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6901    4.0571   -3.6219 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6198    6.1427   -2.3435 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2234    4.5417   -3.2541 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7216    3.6396   -4.7299 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6053    2.4747   -3.5361 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0386    3.4432   -6.0281 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0785    1.0705   -6.4269 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4365   -1.8646   -5.8581 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9525   -1.9178   -4.2332 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6895   -1.6956   -3.0893 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2754   -4.1723   -4.9143 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.5764   -4.0307    2.6729 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.8335   -2.8207    4.7136 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5844   -1.1998    4.6936 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5497   -0.9564    2.7516 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7046   -2.6843    2.8454 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1236   -2.7226    2.4835 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6995   -1.0637    0.7253 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0698    0.3580    1.7474 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5214    1.1411    1.1281 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2044    0.4755   -1.0163 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1473   -0.9241   -0.6674 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3697    2.0136   -0.1765 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4025    0.5059   -0.0555 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8570    1.7260   -2.4194 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1604    0.0830   -2.5483 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4160    2.7190   -2.2234 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1064    1.0069   -2.3332 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3246    2.4808   -4.5650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0859    0.6985   -4.5258 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3390    1.9567   -4.3503 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-docosahexaenoyl-2-palmitoleoyl-sn-glycero-3-phospho-(1'-glycerol)	SMPDB, HMDB
1-docosahexaenoyl-2-palmitoleoyl-sn-glycero-3-phosphoglycerol	SMPDB, HMDB
PG(22:6/16:1)	SMPDB, HMDB
PG(22:6n3/16:1n7)	SMPDB, HMDB
PG(22:6w3/16:1w7)	SMPDB, HMDB
PG(38:7)	SMPDB, HMDB
Phosphatidylglycerol(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/16:1(9Z))	SMPDB, HMDB
Phosphatidylglycerol(22:6/16:1)	SMPDB, HMDB
Phosphatidylglycerol(22:6n3/16:1n7)	SMPDB, HMDB
Phosphatidylglycerol(22:6w3/16:1w7)	SMPDB, HMDB
Phosphatidylglycerol(38:7)	SMPDB, HMDB
PG(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/16:1(9Z))	SMPDB
1-(4Z,7Z,10Z,13Z,16Z,19Z-docosahexaenoyl)-2-(9Z-hexadecenoyl)-sn-glycero-3-phospho-(1'-glycerol)	Lipid Annotator, HMDB
1-docosahexaenoyl-2-palmitoleoyl-sn-glycero-3-phosphoglycerol	Lipid Annotator
Phosphatidylglycerol(22:6/16:1)	Lipid Annotator
PG(22:6/16:1)	Lipid Annotator
GPG(22:6/16:1)	Lipid Annotator, HMDB
PG(38:7)	Lipid Annotator
1-(4Z,7Z,10Z,13Z,16Z,19Z-docosahexaenoyl)-2-(9Z-hexadecenoyl)-sn-glycero-3-phosphoglycerol	Lipid Annotator, HMDB
GPG(38:7)	Lipid Annotator, HMDB

Chemical Formula

C₄₄H₇₃O₁₀P

Average Molecular Weight

793.032

Monoisotopic Molecular Weight

792.494135549

IUPAC Name

[(2S)-2,3-dihydroxypropoxy][(2R)-3-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyloxy]-2-[(9Z)-hexadec-9-enoyloxy]propoxy]phosphinic acid

Traditional Name

(2S)-2,3-dihydroxypropoxy((2R)-3-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyloxy]-2-[(9Z)-hexadec-9-enoyloxy]propoxy)phosphinic acid

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C44H73O10P/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-24-25-27-29-31-33-35-43(47)51-39-42(40-53-55(49,50)52-38-41(46)37-45)54-44(48)36-34-32-30-28-26-23-16-14-12-10-8-6-4-2/h5,7,11,13-14,16-18,20-21,24-25,29,31,41-42,45-46H,3-4,6,8-10,12,15,19,22-23,26-28,30,32-40H2,1-2H3,(H,49,50)/b7-5-,13-11-,16-14-,18-17-,21-20-,25-24-,31-29-/t41-,42+/m0/s1

InChI Key

XDURMKGSYHXJNA-WHPMWQHLSA-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.

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 (LMGP04010823 )

Ontology

Physiological effect

Not Available

Disposition

Not Available

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
logP	7.61	ALOGPS
logP	11.07	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	39	ChemAxon
Refractivity	230.73 m³·mol⁻¹	ChemAxon
Polarizability	90.66 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]+	303.966	31661259
DarkChem	[M-H]-	293.652	31661259
DeepCCS	[M+H]+	277.949	30932474
DeepCCS	[M-H]-	276.054	30932474
DeepCCS	[M-2H]-	309.297	30932474
DeepCCS	[M+Na]+	283.767	30932474
AllCCS	[M+H]+	286.2	32859911
AllCCS	[M+H-H2O]+	286.0	32859911
AllCCS	[M+NH4]+	286.3	32859911
AllCCS	[M+Na]+	286.3	32859911
AllCCS	[M-H]-	282.5	32859911
AllCCS	[M+Na-2H]-	289.8	32859911
AllCCS	[M+HCOO]-	297.8	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
PG(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/16:1(9Z))	[H][C@](O)(CO)COP(O)(=O)OC[C@@]([H])(COC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)OC(=O)CCCCCCC\C=C/CCCCCC	5621.8	Standard polar	33892256
PG(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/16:1(9Z))	[H][C@](O)(CO)COP(O)(=O)OC[C@@]([H])(COC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)OC(=O)CCCCCCC\C=C/CCCCCC	4695.3	Standard non polar	33892256
PG(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/16:1(9Z))	[H][C@](O)(CO)COP(O)(=O)OC[C@@]([H])(COC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)OC(=O)CCCCCCC\C=C/CCCCCC	5599.8	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(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/16:1(9Z)) GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - PG(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/16:1(9Z)) GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-10-19	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - PG(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/16:1(9Z)) GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-10-19	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - PG(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/16:1(9Z)) GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-10-19	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(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/16:1(9Z)) 10V, Positive-QTOF	splash10-004r-4175252900-0b13f1db076a74413f11	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - PG(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/16:1(9Z)) 20V, Positive-QTOF	splash10-004r-5294121500-3d61e5bd2130ab003e03	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - PG(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/16:1(9Z)) 40V, Positive-QTOF	splash10-0ar9-9165012100-d3321cabf8139d201baf	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - PG(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/16:1(9Z)) 10V, Negative-QTOF	splash10-0pdu-1149120400-bcab753e21d00a1ed1d5	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - PG(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/16:1(9Z)) 20V, Negative-QTOF	splash10-004i-6229100100-02031ece8f5300d9252a	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - PG(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/16:1(9Z)) 40V, Negative-QTOF	splash10-004i-9011000000-e839d41f09d660811da7	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - PG(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/16:1(9Z)) 10V, Negative-QTOF	splash10-0006-0000000900-34ab90da650eab3c8e21	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - PG(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/16:1(9Z)) 20V, Negative-QTOF	splash10-0ufu-0179320700-30298e73932c52304303	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - PG(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/16:1(9Z)) 40V, Negative-QTOF	splash10-0ufu-0279320700-a19dab35812752058f3f	2021-09-24	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Name	SMPDB/PathBank	KEGG
Cardiolipin Biosynthesis CL(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/16:1(9Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z)/16:1(9Z))		Not Available
Cardiolipin Biosynthesis CL(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/16:1(9Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z)/18:1(11Z))		Not Available
Cardiolipin Biosynthesis CL(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/16:1(9Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z)/18:1(9Z))		Not Available
Cardiolipin Biosynthesis CL(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/16:1(9Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z)/18:2(9Z,12Z))		Not Available
Cardiolipin Biosynthesis CL(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/16:1(9Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z)/20:4(5Z,8Z,11Z,14Z))		Not Available

Normal Concentrations

Not Available

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

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

52927088

PDB ID

Not Available

ChEBI ID

Not Available

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 ]
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 ]
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 ]
Divecha N, Irvine RF: Phospholipid signaling. Cell. 1995 Jan 27;80(2):269-78. [PubMed:7834746 ]
Cevc, Gregor (1993). Phospholipids Handbook. Marcel Dekker.
Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.

Showing metabocard for PG(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/16:1(9Z)) (HMDB0116631)

MOL for HMDB0116631 (PG(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/16:1(9Z)))

3D MOL for HMDB0116631 (PG(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/16:1(9Z)))

3D SDF for HMDB0116631 (PG(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/16:1(9Z)))

3D-SDF for HMDB0116631 (PG(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/16:1(9Z)))

PDB for HMDB0116631 (PG(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/16:1(9Z)))

3D PDB for HMDB0116631 (PG(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/16:1(9Z)))

SMILES for HMDB0116631 (PG(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/16:1(9Z)))

INCHI for HMDB0116631 (PG(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/16:1(9Z)))

Structure for HMDB0116631 (PG(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/16:1(9Z)))

3D Structure for HMDB0116631 (PG(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/16:1(9Z)))

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra