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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2017-09-09 08:40:59 UTC

Update Date

2022-11-30 19:26:41 UTC

HMDB ID

HMDB0116602

Secondary Accession Numbers

None

Metabolite Identification

Common Name

PG(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/20:3(5Z,8Z,11Z))

Description

PG(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/20:3(5Z,8Z,11Z)) 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)/20:3(5Z,8Z,11Z)), in particular, consists of one chain of docosahexaenoic acid at the C-1 position and one chain of mead 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)/20:3(5Z,8Z,11Z))
  Mrv1652309181707372D          

 61 60  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
    8.4395  -25.7414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7253  -25.3283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0112  -25.7414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1862  -25.7414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4720  -25.3283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7579  -25.7414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9329  -25.7414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2188  -25.3283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5046  -25.7414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7905  -25.3283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0763  -25.7414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3622  -25.3283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3520  -25.7414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0661  -25.3283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7802  -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  2  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  2  0  0  0  0
 50 51  1  0  0  0  0
 51 52  1  0  0  0  0
 52 53  2  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
 57 58  1  0  0  0  0
 58 59  1  0  0  0  0
 59 60  1  0  0  0  0
 60 61  1  0  0  0  0
M  END

HMDB0116602
     RDKit          3D
PG(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/20:3(5Z,8Z,11Z))
136135  0  0  0  0  0  0  0  0999 V2000
   -3.5283   -2.1062    8.1970 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1933   -2.0730    6.6811 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7570   -2.2157    6.5242 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0395   -1.3009    5.9338 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5626   -0.0230    5.3520 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1950   -0.0779    3.9207 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4405    0.8207    3.3631 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1492    2.0053    4.0605 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6105    1.8763    3.9066 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3123    2.7579    3.2506 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6518    3.9265    2.6296 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2243    5.1705    3.1870 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7851    6.0714    2.4335 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9379    6.0228    0.9769 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3220    7.1882    0.2971 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4002    7.2310   -0.6012 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7090    6.0435   -1.1858 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7225    6.2019   -0.9878 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5114    5.4032   -0.3455 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0410    4.1666    0.2994 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7089    2.9123   -0.1659 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5162    2.6582   -1.6287 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8364    3.4293   -2.3263 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0874    1.5687   -2.2299 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9969    1.2020   -3.5828 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8293   -0.0770   -3.7923 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.2579    0.2727   -3.3745 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3265    0.7456   -2.0656 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9221    1.1396   -1.6724 P   0  0  0  0  0  5  0  0  0  0  0  0
   -6.5052    2.0424   -2.7665 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9042   -0.2530   -1.6706 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9526    1.9241   -0.2027 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6250    1.0348    0.8031 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6472    1.6538    2.1722 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.2970    0.6447    3.0882 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6906    2.7933    2.3521 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9645    3.8454    1.4837 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2806   -1.0711   -2.9915 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9305   -2.3264   -3.5140 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1721   -2.4602   -4.7364 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3357   -3.3795   -2.6807 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2699   -4.7312   -3.2694 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4770   -4.8782   -4.5581 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5806   -6.3081   -4.9149 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4216   -7.1094   -5.0671 C   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)/20:3(5Z,8Z,11Z))
  Mrv1652309181707372D          

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M  END
> <DATABASE_ID>
HMDB0116602

> <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)CCC\C=C/C\C=C/C\C=C/CCCCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C48H77O10P/c1-3-5-7-9-11-13-15-17-19-21-22-24-25-27-29-31-33-35-37-39-47(51)55-43-46(44-57-59(53,54)56-42-45(50)41-49)58-48(52)40-38-36-34-32-30-28-26-23-20-18-16-14-12-10-8-6-4-2/h5,7,11,13,17-20,22,24,26-29,32-35,45-46,49-50H,3-4,6,8-10,12,14-16,21,23,25,30-31,36-44H2,1-2H3,(H,53,54)/b7-5-,13-11-,19-17-,20-18-,24-22-,28-26-,29-27-,34-32-,35-33-/t45-,46+/m0/s1

> <INCHI_KEY>
JRLUANGXKLWRCT-DMWRYGQISA-N

> <FORMULA>
C48H77O10P

> <MOLECULAR_WEIGHT>
845.108

> <EXACT_MASS>
844.525435677

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
136

> <JCHEM_AVERAGE_POLARIZABILITY>
96.11874195897254

> <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-[(5Z,8Z,11Z)-icosa-5,8,11-trienoyloxy]propoxy]phosphinic acid

> <ALOGPS_LOGP>
7.90

> <JCHEM_LOGP>
12.125443259333338

> <ALOGPS_LOGS>
-6.98

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
13.641245576372423

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8907737771865571

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9689647678483633

> <JCHEM_POLAR_SURFACE_AREA>
148.82000000000002

> <JCHEM_REFRACTIVITY>
251.36830000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
41

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.77e-05 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-[(5Z,8Z,11Z)-icosa-5,8,11-trienoyloxy]propoxy)phosphinic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0116602
     RDKit          3D
PG(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/20:3(5Z,8Z,11Z))
136135  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)/20:3(5Z,8Z,11Z))   
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   18-SEP-17         0                                  
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HETATM    5  O   UNK     0      22.422 -45.825   0.000  0.00  0.00           O+0
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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      15.754 -48.051   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      14.421 -47.279   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      13.088 -48.051   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      11.547 -48.051   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      10.214 -47.279   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0       8.881 -48.051   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0       7.341 -48.051   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0       6.008 -47.279   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0       4.675 -48.051   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0       3.342 -47.279   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0       2.009 -48.051   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0       0.676 -47.279   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0      -0.657 -48.051   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0      -1.990 -47.279   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0      -3.323 -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   58                                                       
CONECT   58   57   59                                                       
CONECT   59   58   60                                                       
CONECT   60   59   61                                                       
CONECT   61   60                                                            
MASTER        0    0    0    0    0    0    0    0   61    0  120    0
END

COMPND    HMDB0116602
HETATM    1  C1  UNL     1      -3.528  -2.106   8.197  1.00  0.00           C  
HETATM    2  C2  UNL     1      -3.193  -2.073   6.681  1.00  0.00           C  
HETATM    3  C3  UNL     1      -1.757  -2.216   6.524  1.00  0.00           C  
HETATM    4  C4  UNL     1      -1.039  -1.301   5.934  1.00  0.00           C  
HETATM    5  C5  UNL     1      -1.563  -0.023   5.352  1.00  0.00           C  
HETATM    6  C6  UNL     1      -1.195  -0.078   3.921  1.00  0.00           C  
HETATM    7  C7  UNL     1      -0.441   0.821   3.363  1.00  0.00           C  
HETATM    8  C8  UNL     1       0.149   2.005   4.060  1.00  0.00           C  
HETATM    9  C9  UNL     1       1.610   1.876   3.907  1.00  0.00           C  
HETATM   10  C10 UNL     1       2.312   2.758   3.251  1.00  0.00           C  
HETATM   11  C11 UNL     1       1.652   3.926   2.630  1.00  0.00           C  
HETATM   12  C12 UNL     1       2.224   5.170   3.187  1.00  0.00           C  
HETATM   13  C13 UNL     1       2.785   6.071   2.434  1.00  0.00           C  
HETATM   14  C14 UNL     1       2.938   6.023   0.977  1.00  0.00           C  
HETATM   15  C15 UNL     1       2.322   7.188   0.297  1.00  0.00           C  
HETATM   16  C16 UNL     1       1.400   7.231  -0.601  1.00  0.00           C  
HETATM   17  C17 UNL     1       0.709   6.044  -1.186  1.00  0.00           C  
HETATM   18  C18 UNL     1      -0.722   6.202  -0.988  1.00  0.00           C  
HETATM   19  C19 UNL     1      -1.511   5.403  -0.346  1.00  0.00           C  
HETATM   20  C20 UNL     1      -1.041   4.167   0.299  1.00  0.00           C  
HETATM   21  C21 UNL     1      -1.709   2.912  -0.166  1.00  0.00           C  
HETATM   22  C22 UNL     1      -1.516   2.658  -1.629  1.00  0.00           C  
HETATM   23  O1  UNL     1      -0.836   3.429  -2.326  1.00  0.00           O  
HETATM   24  O2  UNL     1      -2.087   1.569  -2.230  1.00  0.00           O  
HETATM   25  C23 UNL     1      -1.997   1.202  -3.583  1.00  0.00           C  
HETATM   26  C24 UNL     1      -2.829  -0.077  -3.792  1.00  0.00           C  
HETATM   27  C25 UNL     1      -4.258   0.273  -3.374  1.00  0.00           C  
HETATM   28  O3  UNL     1      -4.326   0.746  -2.066  1.00  0.00           O  
HETATM   29  P1  UNL     1      -5.922   1.140  -1.672  1.00  0.00           P  
HETATM   30  O4  UNL     1      -6.505   2.042  -2.766  1.00  0.00           O  
HETATM   31  O5  UNL     1      -6.904  -0.253  -1.671  1.00  0.00           O  
HETATM   32  O6  UNL     1      -5.953   1.924  -0.203  1.00  0.00           O  
HETATM   33  C26 UNL     1      -5.625   1.035   0.803  1.00  0.00           C  
HETATM   34  C27 UNL     1      -5.647   1.654   2.172  1.00  0.00           C  
HETATM   35  O7  UNL     1      -5.297   0.645   3.088  1.00  0.00           O  
HETATM   36  C28 UNL     1      -4.691   2.793   2.352  1.00  0.00           C  
HETATM   37  O8  UNL     1      -4.964   3.845   1.484  1.00  0.00           O  
HETATM   38  O9  UNL     1      -2.281  -1.071  -2.992  1.00  0.00           O  
HETATM   39  C29 UNL     1      -1.930  -2.326  -3.514  1.00  0.00           C  
HETATM   40  O10 UNL     1      -2.172  -2.460  -4.736  1.00  0.00           O  
HETATM   41  C30 UNL     1      -1.336  -3.380  -2.681  1.00  0.00           C  
HETATM   42  C31 UNL     1      -1.270  -4.731  -3.269  1.00  0.00           C  
HETATM   43  C32 UNL     1      -0.477  -4.878  -4.558  1.00  0.00           C  
HETATM   44  C33 UNL     1      -0.581  -6.308  -4.915  1.00  0.00           C  
HETATM   45  C34 UNL     1       0.422  -7.109  -5.067  1.00  0.00           C  
HETATM   46  C35 UNL     1       1.837  -6.679  -4.903  1.00  0.00           C  
HETATM   47  C36 UNL     1       2.527  -7.418  -3.842  1.00  0.00           C  
HETATM   48  C37 UNL     1       3.118  -6.908  -2.798  1.00  0.00           C  
HETATM   49  C38 UNL     1       3.196  -5.465  -2.504  1.00  0.00           C  
HETATM   50  C39 UNL     1       2.596  -5.066  -1.212  1.00  0.00           C  
HETATM   51  C40 UNL     1       3.381  -4.510  -0.306  1.00  0.00           C  
HETATM   52  C41 UNL     1       4.805  -4.254  -0.457  1.00  0.00           C  
HETATM   53  C42 UNL     1       5.131  -2.779  -0.366  1.00  0.00           C  
HETATM   54  C43 UNL     1       4.727  -2.160   0.952  1.00  0.00           C  
HETATM   55  C44 UNL     1       5.084  -0.707   1.008  1.00  0.00           C  
HETATM   56  C45 UNL     1       4.474   0.215   0.046  1.00  0.00           C  
HETATM   57  C46 UNL     1       3.045   0.479   0.014  1.00  0.00           C  
HETATM   58  C47 UNL     1       2.036  -0.544  -0.260  1.00  0.00           C  
HETATM   59  C48 UNL     1       2.144  -1.194  -1.621  1.00  0.00           C  
HETATM   60  H1  UNL     1      -3.044  -3.022   8.612  1.00  0.00           H  
HETATM   61  H2  UNL     1      -4.613  -2.210   8.295  1.00  0.00           H  
HETATM   62  H3  UNL     1      -3.142  -1.179   8.644  1.00  0.00           H  
HETATM   63  H4  UNL     1      -3.747  -2.974   6.287  1.00  0.00           H  
HETATM   64  H5  UNL     1      -3.602  -1.143   6.336  1.00  0.00           H  
HETATM   65  H6  UNL     1      -1.266  -3.115   6.912  1.00  0.00           H  
HETATM   66  H7  UNL     1       0.039  -1.446   5.839  1.00  0.00           H  
HETATM   67  H8  UNL     1      -2.666   0.053   5.378  1.00  0.00           H  
HETATM   68  H9  UNL     1      -1.106   0.770   5.945  1.00  0.00           H  
HETATM   69  H10 UNL     1      -1.591  -0.922   3.348  1.00  0.00           H  
HETATM   70  H11 UNL     1      -0.236   0.666   2.283  1.00  0.00           H  
HETATM   71  H12 UNL     1      -0.016   1.937   5.178  1.00  0.00           H  
HETATM   72  H13 UNL     1      -0.320   2.933   3.776  1.00  0.00           H  
HETATM   73  H14 UNL     1       2.078   1.017   4.362  1.00  0.00           H  
HETATM   74  H15 UNL     1       3.405   2.631   3.158  1.00  0.00           H  
HETATM   75  H16 UNL     1       0.579   3.994   2.705  1.00  0.00           H  
HETATM   76  H17 UNL     1       1.983   3.855   1.548  1.00  0.00           H  
HETATM   77  H18 UNL     1       2.165   5.318   4.269  1.00  0.00           H  
HETATM   78  H19 UNL     1       3.187   6.971   2.951  1.00  0.00           H  
HETATM   79  H20 UNL     1       2.759   5.089   0.467  1.00  0.00           H  
HETATM   80  H21 UNL     1       4.072   6.196   0.780  1.00  0.00           H  
HETATM   81  H22 UNL     1       2.725   8.179   0.623  1.00  0.00           H  
HETATM   82  H23 UNL     1       1.046   8.201  -1.016  1.00  0.00           H  
HETATM   83  H24 UNL     1       0.916   6.144  -2.306  1.00  0.00           H  
HETATM   84  H25 UNL     1       1.195   5.163  -0.791  1.00  0.00           H  
HETATM   85  H26 UNL     1      -1.215   7.104  -1.430  1.00  0.00           H  
HETATM   86  H27 UNL     1      -2.605   5.612  -0.244  1.00  0.00           H  
HETATM   87  H28 UNL     1      -1.349   4.277   1.389  1.00  0.00           H  
HETATM   88  H29 UNL     1       0.048   4.071   0.321  1.00  0.00           H  
HETATM   89  H30 UNL     1      -1.348   2.010   0.358  1.00  0.00           H  
HETATM   90  H31 UNL     1      -2.795   2.983   0.069  1.00  0.00           H  
HETATM   91  H32 UNL     1      -2.304   2.003  -4.280  1.00  0.00           H  
HETATM   92  H33 UNL     1      -0.942   0.904  -3.775  1.00  0.00           H  
HETATM   93  H34 UNL     1      -2.893  -0.279  -4.865  1.00  0.00           H  
HETATM   94  H35 UNL     1      -4.948  -0.576  -3.537  1.00  0.00           H  
HETATM   95  H36 UNL     1      -4.577   1.095  -4.045  1.00  0.00           H  
HETATM   96  H37 UNL     1      -7.840  -0.023  -1.544  1.00  0.00           H  
HETATM   97  H38 UNL     1      -4.594   0.648   0.574  1.00  0.00           H  
HETATM   98  H39 UNL     1      -6.349   0.196   0.762  1.00  0.00           H  
HETATM   99  H40 UNL     1      -6.708   1.961   2.354  1.00  0.00           H  
HETATM  100  H41 UNL     1      -4.314   0.664   3.146  1.00  0.00           H  
HETATM  101  H42 UNL     1      -4.863   3.169   3.404  1.00  0.00           H  
HETATM  102  H43 UNL     1      -3.655   2.474   2.246  1.00  0.00           H  
HETATM  103  H44 UNL     1      -4.241   4.525   1.595  1.00  0.00           H  
HETATM  104  H45 UNL     1      -1.949  -3.430  -1.731  1.00  0.00           H  
HETATM  105  H46 UNL     1      -0.320  -3.083  -2.318  1.00  0.00           H  
HETATM  106  H47 UNL     1      -0.898  -5.463  -2.501  1.00  0.00           H  
HETATM  107  H48 UNL     1      -2.338  -5.073  -3.434  1.00  0.00           H  
HETATM  108  H49 UNL     1       0.513  -4.495  -4.359  1.00  0.00           H  
HETATM  109  H50 UNL     1      -0.923  -4.232  -5.355  1.00  0.00           H  
HETATM  110  H51 UNL     1      -1.630  -6.686  -5.054  1.00  0.00           H  
HETATM  111  H52 UNL     1       0.238  -8.193  -5.338  1.00  0.00           H  
HETATM  112  H53 UNL     1       2.012  -5.618  -4.973  1.00  0.00           H  
HETATM  113  H54 UNL     1       2.329  -7.079  -5.876  1.00  0.00           H  
HETATM  114  H55 UNL     1       2.544  -8.524  -3.947  1.00  0.00           H  
HETATM  115  H56 UNL     1       3.588  -7.634  -2.096  1.00  0.00           H  
HETATM  116  H57 UNL     1       4.184  -5.045  -2.720  1.00  0.00           H  
HETATM  117  H58 UNL     1       2.531  -4.948  -3.276  1.00  0.00           H  
HETATM  118  H59 UNL     1       1.516  -5.226  -1.009  1.00  0.00           H  
HETATM  119  H60 UNL     1       2.910  -4.218   0.640  1.00  0.00           H  
HETATM  120  H61 UNL     1       5.303  -4.689   0.486  1.00  0.00           H  
HETATM  121  H62 UNL     1       5.334  -4.687  -1.296  1.00  0.00           H  
HETATM  122  H63 UNL     1       4.776  -2.239  -1.254  1.00  0.00           H  
HETATM  123  H64 UNL     1       6.266  -2.734  -0.462  1.00  0.00           H  
HETATM  124  H65 UNL     1       5.427  -2.652   1.712  1.00  0.00           H  
HETATM  125  H66 UNL     1       3.736  -2.440   1.278  1.00  0.00           H  
HETATM  126  H67 UNL     1       5.096  -0.325   2.065  1.00  0.00           H  
HETATM  127  H68 UNL     1       6.206  -0.704   0.771  1.00  0.00           H  
HETATM  128  H69 UNL     1       5.002   1.225   0.111  1.00  0.00           H  
HETATM  129  H70 UNL     1       4.832  -0.126  -0.989  1.00  0.00           H  
HETATM  130  H71 UNL     1       2.745   1.070   0.947  1.00  0.00           H  
HETATM  131  H72 UNL     1       2.887   1.289  -0.783  1.00  0.00           H  
HETATM  132  H73 UNL     1       1.854  -1.322   0.500  1.00  0.00           H  
HETATM  133  H74 UNL     1       1.024  -0.007  -0.299  1.00  0.00           H  
HETATM  134  H75 UNL     1       2.011  -2.271  -1.531  1.00  0.00           H  
HETATM  135  H76 UNL     1       1.313  -0.861  -2.317  1.00  0.00           H  
HETATM  136  H77 UNL     1       3.067  -0.871  -2.156  1.00  0.00           H  
CONECT    1    2   60   61   62
CONECT    2    3   63   64
CONECT    3    4    4   65
CONECT    4    5   66
CONECT    5    6   67   68
CONECT    6    7    7   69
CONECT    7    8   70
CONECT    8    9   71   72
CONECT    9   10   10   73
CONECT   10   11   74
CONECT   11   12   75   76
CONECT   12   13   13   77
CONECT   13   14   78
CONECT   14   15   79   80
CONECT   15   16   16   81
CONECT   16   17   82
CONECT   17   18   83   84
CONECT   18   19   19   85
CONECT   19   20   86
CONECT   20   21   87   88
CONECT   21   22   89   90
CONECT   22   23   23   24
CONECT   24   25
CONECT   25   26   91   92
CONECT   26   27   38   93
CONECT   27   28   94   95
CONECT   28   29
CONECT   29   30   30   31   32
CONECT   31   96
CONECT   32   33
CONECT   33   34   97   98
CONECT   34   35   36   99
CONECT   35  100
CONECT   36   37  101  102
CONECT   37  103
CONECT   38   39
CONECT   39   40   40   41
CONECT   41   42  104  105
CONECT   42   43  106  107
CONECT   43   44  108  109
CONECT   44   45   45  110
CONECT   45   46  111
CONECT   46   47  112  113
CONECT   47   48   48  114
CONECT   48   49  115
CONECT   49   50  116  117
CONECT   50   51   51  118
CONECT   51   52  119
CONECT   52   53  120  121
CONECT   53   54  122  123
CONECT   54   55  124  125
CONECT   55   56  126  127
CONECT   56   57  128  129
CONECT   57   58  130  131
CONECT   58   59  132  133
CONECT   59  134  135  136
END

HMDB0116602
     RDKit          3D
PG(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/20:3(5Z,8Z,11Z))
136135  0  0  0  0  0  0  0  0999 V2000
   -3.5283   -2.1062    8.1970 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1933   -2.0730    6.6811 C   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-meadoyl-sn-glycero-3-phospho-(1'-glycerol)	HMDB
1-Docosahexaenoyl-2-meadoyl-sn-glycero-3-phosphoglycerol	HMDB
PG(22:6/20:3)	HMDB
PG(22:6N3/20:3N9)	HMDB
PG(22:6W3/20:3W9)	HMDB
PG(42:9)	HMDB
Phosphatidylglycerol(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/20:3(5Z,8Z,11Z))	HMDB
Phosphatidylglycerol(22:6/20:3)	HMDB
Phosphatidylglycerol(22:6n3/20:3n9)	HMDB
Phosphatidylglycerol(22:6W3/20:3W9)	HMDB
Phosphatidylglycerol(42:9)	HMDB
GPG(42:9)	HMDB
GPG(22:6/20:3)	HMDB
1-(4Z,7Z,10Z,13Z,16Z,19Z-Docosahexaenoyl)-2-(5Z,8Z,11Z-eicosatrienoyl)-sn-glycero-3-phospho-(1'-glycerol)	HMDB
1-(4Z,7Z,10Z,13Z,16Z,19Z-Docosahexaenoyl)-2-(5Z,8Z,11Z-eicosatrienoyl)-sn-glycero-3-phosphoglycerol	HMDB
[(2S)-2,3-Dihydroxypropoxy][(2R)-3-[(4Z,7Z,10Z,13Z,16Z)-docosa-4,7,10,13,16,19-hexaenoyloxy]-2-[(5Z,8Z,11Z)-icosa-5,8,11-trienoyloxy]propoxy]phosphinate	HMDB
1-docosahexaenoyl-2-meadoyl-sn-glycero-3-phospho-(1'-glycerol)	SMPDB, HMDB
1-docosahexaenoyl-2-meadoyl-sn-glycero-3-phosphoglycerol	SMPDB, HMDB
PG(22:6/20:3)	SMPDB, HMDB
PG(22:6n3/20:3n9)	SMPDB, HMDB
PG(22:6w3/20:3w9)	SMPDB, HMDB
PG(42:9)	SMPDB, HMDB
Phosphatidylglycerol(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/20:3(5Z,8Z,11Z))	SMPDB, HMDB
Phosphatidylglycerol(22:6/20:3)	SMPDB, HMDB
Phosphatidylglycerol(22:6n3/20:3n9)	SMPDB, HMDB
Phosphatidylglycerol(22:6w3/20:3w9)	SMPDB, HMDB
PG(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/20:3(5Z,8Z,11Z))	SMPDB

Chemical Formula

C₄₈H₇₇O₁₀P

Average Molecular Weight

845.108

Monoisotopic Molecular Weight

844.525435677

IUPAC Name

[(2S)-2,3-dihydroxypropoxy][(2R)-3-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyloxy]-2-[(5Z,8Z,11Z)-icosa-5,8,11-trienoyloxy]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-[(5Z,8Z,11Z)-icosa-5,8,11-trienoyloxy]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)CCC\C=C/C\C=C/C\C=C/CCCCCCCC

InChI Identifier

InChI=1S/C48H77O10P/c1-3-5-7-9-11-13-15-17-19-21-22-24-25-27-29-31-33-35-37-39-47(51)55-43-46(44-57-59(53,54)56-42-45(50)41-49)58-48(52)40-38-36-34-32-30-28-26-23-20-18-16-14-12-10-8-6-4-2/h5,7,11,13,17-20,22,24,26-29,32-35,45-46,49-50H,3-4,6,8-10,12,14-16,21,23,25,30-31,36-44H2,1-2H3,(H,53,54)/b7-5-,13-11-,19-17-,20-18-,24-22-,28-26-,29-27-,34-32-,35-33-/t45-,46+/m0/s1

InChI Key

JRLUANGXKLWRCT-DMWRYGQISA-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

Not Available

Ontology

Not Available

Endogenous (HMDB: HMDB0116602)

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	7.9	ALOGPS
logP	12.13	ChemAxon
logS	-7	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	41	ChemAxon
Refractivity	251.37 m³·mol⁻¹	ChemAxon
Polarizability	96.12 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
DeepCCS	[M+H]+	278.289	30932474
DeepCCS	[M-H]-	275.893	30932474
DeepCCS	[M-2H]-	309.444	30932474
DeepCCS	[M+Na]+	284.202	30932474
AllCCS	[M+H]+	296.6	32859911
AllCCS	[M+H-H2O]+	296.5	32859911
AllCCS	[M+NH4]+	296.6	32859911
AllCCS	[M+Na]+	296.6	32859911
AllCCS	[M-H]-	298.5	32859911
AllCCS	[M+Na-2H]-	305.8	32859911
AllCCS	[M+HCOO]-	313.9	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022.	3.41 minutes	32390414
Predicted by Siyang on May 30, 2022	37.1278 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	1.93 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	6195.0 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	395.1 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	337.5 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	329.3 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	1278.5 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	2093.4 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	1049.2 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	189.0 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	3803.0 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	1444.8 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	3172.1 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	1507.1 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	844.9 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	281.1 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	713.1 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	12.4 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
PG(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/20:3(5Z,8Z,11Z))	[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)CCC\C=C/C\C=C/C\C=C/CCCCCCCC	6128.2	Standard polar	33892256
PG(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/20:3(5Z,8Z,11Z))	[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)CCC\C=C/C\C=C/C\C=C/CCCCCCCC	5022.4	Standard non polar	33892256
PG(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/20:3(5Z,8Z,11Z))	[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)CCC\C=C/C\C=C/C\C=C/CCCCCCCC	6000.2	Semi standard non polar	33892256

Spectra

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)/20:3(5Z,8Z,11Z)) 10V, Positive-QTOF	splash10-004r-5077082290-37854ae42b522869bf9f	2019-02-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - PG(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/20:3(5Z,8Z,11Z)) 20V, Positive-QTOF	splash10-004r-5194031320-a030edd42b43f6148e52	2019-02-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - PG(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/20:3(5Z,8Z,11Z)) 40V, Positive-QTOF	splash10-0cg0-9078011210-9b6b3784b066fb7b2b25	2019-02-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - PG(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/20:3(5Z,8Z,11Z)) 10V, Negative-QTOF	splash10-0a6r-0119020030-863bf18c3df9b422c1e7	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)/20:3(5Z,8Z,11Z)) 20V, Negative-QTOF	splash10-004i-6229110100-09127da84e8c02c8e021	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)/20:3(5Z,8Z,11Z)) 40V, Negative-QTOF	splash10-004i-9002000000-36e7a5ac114ec1945558	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)/20:3(5Z,8Z,11Z)) 10V, Negative-QTOF	splash10-0006-0000000090-780d1b34c2a775a6836e	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - PG(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/20:3(5Z,8Z,11Z)) 20V, Negative-QTOF	splash10-0a6x-0009130040-ea32b225c03fef7b6a15	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - PG(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/20:3(5Z,8Z,11Z)) 40V, Negative-QTOF	splash10-054o-0109130040-7e7202dc66d7d5a50646	2021-09-22	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)/20:3(5Z,8Z,11Z)/18:2(9Z,12Z)/18:1(11Z))		Not Available
Cardiolipin Biosynthesis CL(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/20:3(5Z,8Z,11Z)/18:2(9Z,12Z)/18:1(9Z))		Not Available
Cardiolipin Biosynthesis CL(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/20:3(5Z,8Z,11Z)/18:2(9Z,12Z)/18:2(9Z,12Z))		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

74878314

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

131823246

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

Not Available

Showing metabocard for PG(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/20:3(5Z,8Z,11Z)) (HMDB0116602)

MOL for HMDB0116602 (PG(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/20:3(5Z,8Z,11Z)))

3D MOL for HMDB0116602 (PG(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/20:3(5Z,8Z,11Z)))

3D SDF for HMDB0116602 (PG(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/20:3(5Z,8Z,11Z)))

3D-SDF for HMDB0116602 (PG(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/20:3(5Z,8Z,11Z)))

PDB for HMDB0116602 (PG(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/20:3(5Z,8Z,11Z)))

3D PDB for HMDB0116602 (PG(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/20:3(5Z,8Z,11Z)))

SMILES for HMDB0116602 (PG(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/20:3(5Z,8Z,11Z)))

INCHI for HMDB0116602 (PG(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/20:3(5Z,8Z,11Z)))

Structure for HMDB0116602 (PG(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/20:3(5Z,8Z,11Z)))

3D Structure for HMDB0116602 (PG(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/20:3(5Z,8Z,11Z)))

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

MS/MS Spectra