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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2017-09-09 08:56:15 UTC

Update Date

2022-11-30 19:26:42 UTC

HMDB ID

HMDB0116655

Secondary Accession Numbers

None

Metabolite Identification

Common Name

PG(i-12:0/a-13:0)

Description

PG(i-12:0/a-13:0) 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(i-12:0/a-13:0), in particular, consists of one chain of isododecanoic acid at the C-1 position and one chain of anteisotridecanoic 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(i-12:0/a-13:0)
  Mrv1652309181707342D          

 44 43  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
    8.4410  -24.1369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7268  -24.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0127  -24.1369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2985  -24.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5844  -24.1369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8703  -24.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1561  -24.1369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1561  -24.9619    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
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    5.6938  -25.3283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9796  -25.7414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.2655  -25.3295    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
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 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
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 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
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 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 31  6  1  0  0  0  0
 31 32  2  0  0  0  0
 31 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 41 43  1  0  0  0  0
 43 44  1  0  0  0  0
M  END

HMDB0116655
     RDKit          3D
PG(i-12:0/a-13:0)
103102  0  0  0  0  0  0  0  0999 V2000
   -9.0169   -0.9627   -1.2575 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6551   -0.9345    0.1916 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6514   -2.2556    0.8792 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0009   -2.9435    0.8360 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6167   -3.1996    0.3587 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2033   -2.6717    0.4960 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8340   -2.3961    1.9162 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4323   -1.8691    2.0728 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2049   -0.5864    1.3382 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7980   -0.1028    1.5638 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7536   -1.0731    1.1122 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8154   -1.4187   -0.3398 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6714   -0.2128   -1.1678 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6335    0.1983   -1.8582 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4839    0.4826   -1.2003 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4224    1.6412   -2.0476 C   0  0  2  0  0  0  0  0  0  0  0  0
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    3.0973    0.8177   -2.8506 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0949    0.6333   -4.0864 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2382    0.7057   -1.9441 C   0  0  0  0  0  0  0  0  0  0  0  0
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 42103  1  0
M  END

PG(i-12:0/a-13:0)
  Mrv1652309181707342D          

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 43 44  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0116655

> <DATABASE_NAME>
hmdb

> <SMILES>
[H][C@](O)(CO)COP(O)(=O)OC[C@@]([H])(COC(=O)CCCCCCCCC(C)C)OC(=O)CCCCCCCCC(C)CC

> <INCHI_IDENTIFIER>
InChI=1S/C31H61O10P/c1-5-27(4)19-15-11-7-9-13-17-21-31(35)41-29(25-40-42(36,37)39-23-28(33)22-32)24-38-30(34)20-16-12-8-6-10-14-18-26(2)3/h26-29,32-33H,5-25H2,1-4H3,(H,36,37)/t27?,28-,29+/m0/s1

> <INCHI_KEY>
AYZMSNAQZAYDFX-CVWZLOPKSA-N

> <FORMULA>
C31H61O10P

> <MOLECULAR_WEIGHT>
624.793

> <EXACT_MASS>
624.400235162

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
103

> <JCHEM_AVERAGE_POLARIZABILITY>
72.0360130196399

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(2S)-2,3-dihydroxypropoxy][(2R)-2-[(10-methyldodecanoyl)oxy]-3-[(10-methylundecanoyl)oxy]propoxy]phosphinic acid

> <ALOGPS_LOGP>
5.28

> <JCHEM_LOGP>
7.509971727

> <ALOGPS_LOGS>
-5.99

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
13.641245576372423

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8907737771908404

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9689647678483633

> <JCHEM_POLAR_SURFACE_AREA>
148.82000000000002

> <JCHEM_REFRACTIVITY>
162.99710000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
31

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.44e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2,3-dihydroxypropoxy((2R)-2-[(10-methyldodecanoyl)oxy]-3-[(10-methylundecanoyl)oxy]propoxy)phosphinic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0116655
     RDKit          3D
PG(i-12:0/a-13:0)
103102  0  0  0  0  0  0  0  0999 V2000
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  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 29 31  1  0
 16 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  2  0
 34 36  1  0
 34 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 39 41  1  0
 41 42  1  0
  1 43  1  0
  1 44  1  0
  1 45  1  0
  2 46  1  0
  2 47  1  0
  3 48  1  0
  4 49  1  0
  4 50  1  0
  4 51  1  0
  5 52  1  0
  5 53  1  0
  6 54  1  0
  6 55  1  0
  7 56  1  0
  7 57  1  0
  8 58  1  0
  8 59  1  0
  9 60  1  0
  9 61  1  0
 10 62  1  0
 10 63  1  0
 11 64  1  0
 11 65  1  0
 12 66  1  0
 12 67  1  0
 16 68  1  6
 17 69  1  0
 17 70  1  0
 21 71  1  0
 21 72  1  0
 22 73  1  0
 22 74  1  0
 23 75  1  0
 23 76  1  0
 24 77  1  0
 24 78  1  0
 25 79  1  0
 25 80  1  0
 26 81  1  0
 26 82  1  0
 27 83  1  0
 27 84  1  0
 28 85  1  0
 28 86  1  0
 29 87  1  0
 30 88  1  0
 30 89  1  0
 30 90  1  0
 31 91  1  0
 31 92  1  0
 31 93  1  0
 32 94  1  0
 32 95  1  0
 36 96  1  0
 38 97  1  0
 38 98  1  0
 39 99  1  6
 40100  1  0
 41101  1  0
 41102  1  0
 42103  1  0
M  END

HEADER    PROTEIN                                 18-SEP-17   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: PG(i-12:0/a-13:0)                                 
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      15.756 -45.055   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      14.423 -45.827   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      13.090 -45.055   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      11.757 -45.827   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      10.424 -45.055   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       9.091 -45.827   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       7.758 -45.055   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       7.758 -46.596   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      22.626 -48.051   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      22.626 -49.491   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0      21.293 -47.279   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      19.960 -48.051   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      18.627 -47.279   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      17.294 -48.051   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      15.961 -47.279   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      14.628 -48.051   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      13.295 -47.279   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      11.961 -48.051   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      10.628 -47.279   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       9.295 -48.051   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       9.295 -46.511   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       7.962 -47.282   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   31                                                       
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   30                                                  
CONECT   29   28                                                            
CONECT   30   28                                                            
CONECT   31    6   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31   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   41                                                       
CONECT   41   40   42   43                                                  
CONECT   42   41                                                            
CONECT   43   41   44                                                       
CONECT   44   43                                                            
MASTER        0    0    0    0    0    0    0    0   44    0   86    0
END

COMPND    HMDB0116655
HETATM    1  C1  UNL     1      -9.017  -0.963  -1.257  1.00  0.00           C  
HETATM    2  C2  UNL     1      -8.655  -0.934   0.192  1.00  0.00           C  
HETATM    3  C3  UNL     1      -8.651  -2.256   0.879  1.00  0.00           C  
HETATM    4  C4  UNL     1     -10.001  -2.943   0.836  1.00  0.00           C  
HETATM    5  C5  UNL     1      -7.617  -3.200   0.359  1.00  0.00           C  
HETATM    6  C6  UNL     1      -6.203  -2.672   0.496  1.00  0.00           C  
HETATM    7  C7  UNL     1      -5.834  -2.396   1.916  1.00  0.00           C  
HETATM    8  C8  UNL     1      -4.432  -1.869   2.073  1.00  0.00           C  
HETATM    9  C9  UNL     1      -4.205  -0.586   1.338  1.00  0.00           C  
HETATM   10  C10 UNL     1      -2.798  -0.103   1.564  1.00  0.00           C  
HETATM   11  C11 UNL     1      -1.754  -1.073   1.112  1.00  0.00           C  
HETATM   12  C12 UNL     1      -1.815  -1.419  -0.340  1.00  0.00           C  
HETATM   13  C13 UNL     1      -1.671  -0.213  -1.168  1.00  0.00           C  
HETATM   14  O1  UNL     1      -2.634   0.198  -1.858  1.00  0.00           O  
HETATM   15  O2  UNL     1      -0.484   0.483  -1.200  1.00  0.00           O  
HETATM   16  C14 UNL     1      -0.422   1.641  -2.048  1.00  0.00           C  
HETATM   17  C15 UNL     1       0.696   1.324  -3.034  1.00  0.00           C  
HETATM   18  O3  UNL     1       1.872   1.172  -2.264  1.00  0.00           O  
HETATM   19  C16 UNL     1       3.097   0.818  -2.851  1.00  0.00           C  
HETATM   20  O4  UNL     1       3.095   0.633  -4.086  1.00  0.00           O  
HETATM   21  C17 UNL     1       4.238   0.706  -1.944  1.00  0.00           C  
HETATM   22  C18 UNL     1       5.434   0.135  -2.662  1.00  0.00           C  
HETATM   23  C19 UNL     1       5.156  -1.250  -3.142  1.00  0.00           C  
HETATM   24  C20 UNL     1       6.344  -1.835  -3.860  1.00  0.00           C  
HETATM   25  C21 UNL     1       7.526  -1.860  -2.930  1.00  0.00           C  
HETATM   26  C22 UNL     1       7.259  -2.667  -1.674  1.00  0.00           C  
HETATM   27  C23 UNL     1       8.525  -2.613  -0.806  1.00  0.00           C  
HETATM   28  C24 UNL     1       8.331  -3.384   0.469  1.00  0.00           C  
HETATM   29  C25 UNL     1       9.566  -3.349   1.341  1.00  0.00           C  
HETATM   30  C26 UNL     1       9.885  -1.910   1.694  1.00  0.00           C  
HETATM   31  C27 UNL     1       9.260  -4.079   2.625  1.00  0.00           C  
HETATM   32  C28 UNL     1      -0.033   2.861  -1.235  1.00  0.00           C  
HETATM   33  O5  UNL     1      -0.972   3.096  -0.223  1.00  0.00           O  
HETATM   34  P1  UNL     1      -0.556   4.450   0.681  1.00  0.00           P  
HETATM   35  O6  UNL     1      -0.388   5.654  -0.232  1.00  0.00           O  
HETATM   36  O7  UNL     1       0.830   4.158   1.585  1.00  0.00           O  
HETATM   37  O8  UNL     1      -1.861   4.778   1.731  1.00  0.00           O  
HETATM   38  C29 UNL     1      -2.107   6.154   1.725  1.00  0.00           C  
HETATM   39  C30 UNL     1      -3.261   6.468   2.648  1.00  0.00           C  
HETATM   40  O9  UNL     1      -2.913   6.051   3.923  1.00  0.00           O  
HETATM   41  C31 UNL     1      -3.468   7.972   2.590  1.00  0.00           C  
HETATM   42  O10 UNL     1      -2.266   8.565   2.966  1.00  0.00           O  
HETATM   43  H1  UNL     1     -10.100  -1.163  -1.417  1.00  0.00           H  
HETATM   44  H2  UNL     1      -8.426  -1.639  -1.874  1.00  0.00           H  
HETATM   45  H3  UNL     1      -8.828   0.071  -1.675  1.00  0.00           H  
HETATM   46  H4  UNL     1      -7.629  -0.490   0.313  1.00  0.00           H  
HETATM   47  H5  UNL     1      -9.322  -0.199   0.707  1.00  0.00           H  
HETATM   48  H6  UNL     1      -8.444  -2.077   1.959  1.00  0.00           H  
HETATM   49  H7  UNL     1     -10.827  -2.241   0.607  1.00  0.00           H  
HETATM   50  H8  UNL     1     -10.184  -3.551   1.754  1.00  0.00           H  
HETATM   51  H9  UNL     1      -9.973  -3.658  -0.012  1.00  0.00           H  
HETATM   52  H10 UNL     1      -7.797  -3.309  -0.745  1.00  0.00           H  
HETATM   53  H11 UNL     1      -7.676  -4.172   0.877  1.00  0.00           H  
HETATM   54  H12 UNL     1      -5.532  -3.475   0.110  1.00  0.00           H  
HETATM   55  H13 UNL     1      -6.058  -1.769  -0.126  1.00  0.00           H  
HETATM   56  H14 UNL     1      -5.912  -3.304   2.559  1.00  0.00           H  
HETATM   57  H15 UNL     1      -6.538  -1.626   2.359  1.00  0.00           H  
HETATM   58  H16 UNL     1      -3.743  -2.687   1.737  1.00  0.00           H  
HETATM   59  H17 UNL     1      -4.251  -1.662   3.155  1.00  0.00           H  
HETATM   60  H18 UNL     1      -4.446  -0.638   0.252  1.00  0.00           H  
HETATM   61  H19 UNL     1      -4.880   0.177   1.772  1.00  0.00           H  
HETATM   62  H20 UNL     1      -2.617   0.885   1.074  1.00  0.00           H  
HETATM   63  H21 UNL     1      -2.661   0.006   2.676  1.00  0.00           H  
HETATM   64  H22 UNL     1      -1.817  -1.999   1.745  1.00  0.00           H  
HETATM   65  H23 UNL     1      -0.764  -0.623   1.340  1.00  0.00           H  
HETATM   66  H24 UNL     1      -0.996  -2.151  -0.547  1.00  0.00           H  
HETATM   67  H25 UNL     1      -2.761  -1.931  -0.621  1.00  0.00           H  
HETATM   68  H26 UNL     1      -1.352   1.774  -2.587  1.00  0.00           H  
HETATM   69  H27 UNL     1       0.828   2.184  -3.732  1.00  0.00           H  
HETATM   70  H28 UNL     1       0.490   0.398  -3.605  1.00  0.00           H  
HETATM   71  H29 UNL     1       4.528   1.706  -1.520  1.00  0.00           H  
HETATM   72  H30 UNL     1       3.970   0.049  -1.064  1.00  0.00           H  
HETATM   73  H31 UNL     1       5.636   0.819  -3.518  1.00  0.00           H  
HETATM   74  H32 UNL     1       6.343   0.176  -1.996  1.00  0.00           H  
HETATM   75  H33 UNL     1       4.864  -1.939  -2.305  1.00  0.00           H  
HETATM   76  H34 UNL     1       4.293  -1.276  -3.846  1.00  0.00           H  
HETATM   77  H35 UNL     1       6.576  -1.137  -4.708  1.00  0.00           H  
HETATM   78  H36 UNL     1       6.116  -2.854  -4.250  1.00  0.00           H  
HETATM   79  H37 UNL     1       7.870  -0.860  -2.674  1.00  0.00           H  
HETATM   80  H38 UNL     1       8.373  -2.342  -3.497  1.00  0.00           H  
HETATM   81  H39 UNL     1       6.437  -2.245  -1.098  1.00  0.00           H  
HETATM   82  H40 UNL     1       7.053  -3.714  -1.948  1.00  0.00           H  
HETATM   83  H41 UNL     1       8.683  -1.537  -0.542  1.00  0.00           H  
HETATM   84  H42 UNL     1       9.352  -2.996  -1.409  1.00  0.00           H  
HETATM   85  H43 UNL     1       8.132  -4.460   0.252  1.00  0.00           H  
HETATM   86  H44 UNL     1       7.502  -2.957   1.051  1.00  0.00           H  
HETATM   87  H45 UNL     1      10.442  -3.804   0.825  1.00  0.00           H  
HETATM   88  H46 UNL     1       8.996  -1.411   2.126  1.00  0.00           H  
HETATM   89  H47 UNL     1      10.236  -1.408   0.756  1.00  0.00           H  
HETATM   90  H48 UNL     1      10.727  -1.861   2.439  1.00  0.00           H  
HETATM   91  H49 UNL     1       8.533  -4.913   2.397  1.00  0.00           H  
HETATM   92  H50 UNL     1       8.798  -3.324   3.321  1.00  0.00           H  
HETATM   93  H51 UNL     1      10.168  -4.497   3.086  1.00  0.00           H  
HETATM   94  H52 UNL     1       0.927   2.694  -0.724  1.00  0.00           H  
HETATM   95  H53 UNL     1      -0.049   3.739  -1.903  1.00  0.00           H  
HETATM   96  H54 UNL     1       0.553   3.935   2.512  1.00  0.00           H  
HETATM   97  H55 UNL     1      -1.214   6.693   2.037  1.00  0.00           H  
HETATM   98  H56 UNL     1      -2.355   6.416   0.668  1.00  0.00           H  
HETATM   99  H57 UNL     1      -4.149   5.912   2.269  1.00  0.00           H  
HETATM  100  H58 UNL     1      -2.095   6.532   4.189  1.00  0.00           H  
HETATM  101  H59 UNL     1      -4.236   8.239   3.318  1.00  0.00           H  
HETATM  102  H60 UNL     1      -3.710   8.270   1.567  1.00  0.00           H  
HETATM  103  H61 UNL     1      -2.180   9.479   2.601  1.00  0.00           H  
CONECT    1    2   43   44   45
CONECT    2    3   46   47
CONECT    3    4    5   48
CONECT    4   49   50   51
CONECT    5    6   52   53
CONECT    6    7   54   55
CONECT    7    8   56   57
CONECT    8    9   58   59
CONECT    9   10   60   61
CONECT   10   11   62   63
CONECT   11   12   64   65
CONECT   12   13   66   67
CONECT   13   14   14   15
CONECT   15   16
CONECT   16   17   32   68
CONECT   17   18   69   70
CONECT   18   19
CONECT   19   20   20   21
CONECT   21   22   71   72
CONECT   22   23   73   74
CONECT   23   24   75   76
CONECT   24   25   77   78
CONECT   25   26   79   80
CONECT   26   27   81   82
CONECT   27   28   83   84
CONECT   28   29   85   86
CONECT   29   30   31   87
CONECT   30   88   89   90
CONECT   31   91   92   93
CONECT   32   33   94   95
CONECT   33   34
CONECT   34   35   35   36   37
CONECT   36   96
CONECT   37   38
CONECT   38   39   97   98
CONECT   39   40   41   99
CONECT   40  100
CONECT   41   42  101  102
CONECT   42  103
END

HMDB0116655
     RDKit          3D
PG(i-12:0/a-13:0)
103102  0  0  0  0  0  0  0  0999 V2000
   -9.0169   -0.9627   -1.2575 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6551   -0.9345    0.1916 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6514   -2.2556    0.8792 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0009   -2.9435    0.8360 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6167   -3.1996    0.3587 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2033   -2.6717    0.4960 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8340   -2.3961    1.9162 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4323   -1.8691    2.0728 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2049   -0.5864    1.3382 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7980   -0.1028    1.5638 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7536   -1.0731    1.1122 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8154   -1.4187   -0.3398 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6714   -0.2128   -1.1678 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6335    0.1983   -1.8582 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4839    0.4826   -1.2003 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4224    1.6412   -2.0476 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6959    1.3235   -3.0341 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8720    1.1722   -2.2639 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0973    0.8177   -2.8506 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0949    0.6333   -4.0864 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2382    0.7057   -1.9441 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4339    0.1355   -2.6622 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1564   -1.2501   -3.1424 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3437   -1.8350   -3.8600 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5263   -1.8602   -2.9305 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2594   -2.6669   -1.6744 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5253   -2.6125   -0.8061 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3310   -3.3843    0.4685 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5663   -3.3488    1.3413 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8846   -1.9096    1.6936 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2603   -4.0791    2.6250 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0325    2.8615   -1.2346 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9719    3.0963   -0.2235 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5559    4.4503    0.6810 P   0  0  0  0  0  5  0  0  0  0  0  0
   -0.3877    5.6543   -0.2322 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8302    4.1577    1.5848 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8606    4.7775    1.7306 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1067    6.1535    1.7251 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2615    6.4680    2.6482 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.9131    6.0510    3.9233 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4679    7.9723    2.5898 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2664    8.5653    2.9660 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1001   -1.1626   -1.4175 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4264   -1.6394   -1.8744 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8284    0.0713   -1.6748 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6292   -0.4899    0.3133 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3223   -0.1986    0.7067 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4444   -2.0773    1.9586 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8271   -2.2415    0.6067 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1844   -3.5506    1.7539 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9726   -3.6584   -0.0118 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7973   -3.3089   -0.7451 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6761   -4.1723    0.8773 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5323   -3.4753    0.1095 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0580   -1.7692   -0.1264 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9116   -3.3044    2.5589 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5377   -1.6261    2.3586 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7429   -2.6870    1.7372 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2505   -1.6622    3.1545 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4455   -0.6377    0.2522 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8805    0.1768    1.7715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6168    0.8848    1.0739 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6606    0.0058    2.6758 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8172   -1.9995    1.7452 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7643   -0.6226    1.3402 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9963   -2.1506   -0.5473 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7607   -1.9315   -0.6215 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3521    1.7743   -2.5871 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8284    2.1837   -3.7323 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4901    0.3980   -3.6049 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5277    1.7057   -1.5201 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9700    0.0489   -1.0641 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6359    0.8195   -3.5183 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3429    0.1763   -1.9959 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8644   -1.9387   -2.3046 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2930   -1.2758   -3.8461 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5765   -1.1369   -4.7081 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1160   -2.8540   -4.2498 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8696   -0.8602   -2.6739 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3729   -2.3416   -3.4966 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4368   -2.2452   -1.0981 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0527   -3.7142   -1.9478 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6832   -1.5368   -0.5417 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3523   -2.9961   -1.4093 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1318   -4.4598    0.2517 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5017   -2.9571    1.0506 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4416   -3.8041    0.8250 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9960   -1.4110    2.1264 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2362   -1.4077    0.7556 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7266   -1.8611    2.4393 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5331   -4.9128    2.3973 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7984   -3.3238    3.3213 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1684   -4.4974    3.0859 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9273    2.6939   -0.7243 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0488    3.7390   -1.9030 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5529    3.9350    2.5122 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2141    6.6933    2.0368 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3554    6.4165    0.6677 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1487    5.9117    2.2686 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0952    6.5324    4.1887 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2364    8.2393    3.3181 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7103    8.2699    1.5673 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1796    9.4793    2.6010 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
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M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
1-Isododecanoyl-2-anteisotridecanoyl-sn-glycero-3-phospho-(1'-glycerol)	HMDB
1-Isododecanoyl-2-anteisotridecanoyl-sn-glycero-3-phosphoglycerol	HMDB
PG(25:0)	HMDB
Phosphatidylglycerol(i-12:0/a-13:0)	HMDB
Phosphatidylglycerol(25:0)	HMDB
GPG(I-12:0/A-13:0)	HMDB
GPG(25:0)	HMDB
[(2S)-2,3-Dihydroxypropoxy][(2R)-2-[(10-methyldodecanoyl)oxy]-3-[(10-methylundecanoyl)oxy]propoxy]phosphinate	HMDB
PG(i-12:0/a-13:0)	SMPDB

Chemical Formula

C₃₁H₆₁O₁₀P

Average Molecular Weight

624.793

Monoisotopic Molecular Weight

624.400235162

IUPAC Name

[(2S)-2,3-dihydroxypropoxy][(2R)-2-[(10-methyldodecanoyl)oxy]-3-[(10-methylundecanoyl)oxy]propoxy]phosphinic acid

Traditional Name

(2S)-2,3-dihydroxypropoxy((2R)-2-[(10-methyldodecanoyl)oxy]-3-[(10-methylundecanoyl)oxy]propoxy)phosphinic acid

CAS Registry Number

Not Available

SMILES

[H][C@](O)(CO)COP(O)(=O)OC[C@@]([H])(COC(=O)CCCCCCCCC(C)C)OC(=O)CCCCCCCCC(C)CC

InChI Identifier

InChI=1S/C31H61O10P/c1-5-27(4)19-15-11-7-9-13-17-21-31(35)41-29(25-40-42(36,37)39-23-28(33)22-32)24-38-30(34)20-16-12-8-6-10-14-18-26(2)3/h26-29,32-33H,5-25H2,1-4H3,(H,36,37)/t27?,28-,29+/m0/s1

InChI Key

AYZMSNAQZAYDFX-CVWZLOPKSA-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

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	5.28	ALOGPS
logP	7.51	ChemAxon
logS	-6	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	31	ChemAxon
Refractivity	163 m³·mol⁻¹	ChemAxon
Polarizability	72.04 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]+	244.316	31661259
DarkChem	[M-H]-	238.454	31661259
DeepCCS	[M+H]+	251.446	30932474
DeepCCS	[M-H]-	249.241	30932474
DeepCCS	[M-2H]-	282.481	30932474
DeepCCS	[M+Na]+	257.36	30932474
AllCCS	[M+H]+	256.0	32859911
AllCCS	[M+H-H2O]+	255.5	32859911
AllCCS	[M+NH4]+	256.5	32859911
AllCCS	[M+Na]+	256.7	32859911
AllCCS	[M-H]-	238.2	32859911
AllCCS	[M+Na-2H]-	242.8	32859911
AllCCS	[M+HCOO]-	248.0	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. Predicted by Afia on May 17, 2022.	10.72 minutes	32390414
Predicted by Siyang on May 30, 2022	21.1698 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	2.28 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	4040.6 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	240.9 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	268.1 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	174.9 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	717.6 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	1230.2 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	1065.8 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	115.7 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	2018.6 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	892.3 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	2252.5 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	794.5 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	566.5 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	212.3 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	295.4 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	11.4 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
PG(i-12:0/a-13:0)	[H][C@](O)(CO)COP(O)(=O)OC[C@@]([H])(COC(=O)CCCCCCCCC(C)C)OC(=O)CCCCCCCCC(C)CC	4105.4	Standard polar	33892256
PG(i-12:0/a-13:0)	[H][C@](O)(CO)COP(O)(=O)OC[C@@]([H])(COC(=O)CCCCCCCCC(C)C)OC(=O)CCCCCCCCC(C)CC	3755.6	Standard non polar	33892256
PG(i-12:0/a-13:0)	[H][C@](O)(CO)COP(O)(=O)OC[C@@]([H])(COC(=O)CCCCCCCCC(C)C)OC(=O)CCCCCCCCC(C)CC	4184.6	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
PG(i-12:0/a-13:0),1TMS,isomer #1	CCC(C)CCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCC(C)C)COP(=O)(O)OC[C@H](CO)O[Si](C)(C)C	4215.6	Semi standard non polar	33892256
PG(i-12:0/a-13:0),1TMS,isomer #2	CCC(C)CCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCC(C)C)COP(=O)(O)OC[C@@H](O)CO[Si](C)(C)C	4196.7	Semi standard non polar	33892256
PG(i-12:0/a-13:0),1TMS,isomer #3	CCC(C)CCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCC(C)C)COP(=O)(OC[C@@H](O)CO)O[Si](C)(C)C	4190.4	Semi standard non polar	33892256
PG(i-12:0/a-13:0),2TMS,isomer #1	CCC(C)CCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCC(C)C)COP(=O)(O)OC[C@H](CO[Si](C)(C)C)O[Si](C)(C)C	4192.9	Semi standard non polar	33892256
PG(i-12:0/a-13:0),2TMS,isomer #2	CCC(C)CCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCC(C)C)COP(=O)(OC[C@H](CO)O[Si](C)(C)C)O[Si](C)(C)C	4196.0	Semi standard non polar	33892256
PG(i-12:0/a-13:0),2TMS,isomer #3	CCC(C)CCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCC(C)C)COP(=O)(OC[C@@H](O)CO[Si](C)(C)C)O[Si](C)(C)C	4180.6	Semi standard non polar	33892256
PG(i-12:0/a-13:0),3TMS,isomer #1	CCC(C)CCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCC(C)C)COP(=O)(OC[C@H](CO[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C	4166.8	Semi standard non polar	33892256
PG(i-12:0/a-13:0),3TMS,isomer #1	CCC(C)CCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCC(C)C)COP(=O)(OC[C@H](CO[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C	3672.8	Standard non polar	33892256
PG(i-12:0/a-13:0),3TMS,isomer #1	CCC(C)CCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCC(C)C)COP(=O)(OC[C@H](CO[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C	4551.8	Standard polar	33892256
PG(i-12:0/a-13:0),1TBDMS,isomer #1	CCC(C)CCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCC(C)C)COP(=O)(O)OC[C@H](CO)O[Si](C)(C)C(C)(C)C	4440.1	Semi standard non polar	33892256
PG(i-12:0/a-13:0),1TBDMS,isomer #2	CCC(C)CCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCC(C)C)COP(=O)(O)OC[C@@H](O)CO[Si](C)(C)C(C)(C)C	4434.7	Semi standard non polar	33892256
PG(i-12:0/a-13:0),1TBDMS,isomer #3	CCC(C)CCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCC(C)C)COP(=O)(OC[C@@H](O)CO)O[Si](C)(C)C(C)(C)C	4420.4	Semi standard non polar	33892256
PG(i-12:0/a-13:0),2TBDMS,isomer #1	CCC(C)CCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCC(C)C)COP(=O)(O)OC[C@H](CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	4656.2	Semi standard non polar	33892256
PG(i-12:0/a-13:0),2TBDMS,isomer #2	CCC(C)CCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCC(C)C)COP(=O)(OC[C@H](CO)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	4638.5	Semi standard non polar	33892256
PG(i-12:0/a-13:0),2TBDMS,isomer #3	CCC(C)CCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCC(C)C)COP(=O)(OC[C@@H](O)CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	4637.6	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(i-12:0/a-13:0) GC-MS (1 TMS) - 70eV, Positive	splash10-0a5a-7900222000-c9cc307a2b93feaf0993	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - PG(i-12:0/a-13:0) GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - PG(i-12:0/a-13:0) GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - PG(i-12:0/a-13:0) GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - PG(i-12:0/a-13:0) GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - PG(i-12:0/a-13:0) GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - PG(i-12:0/a-13:0) GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - PG(i-12:0/a-13:0) GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - PG(i-12:0/a-13:0) GC-MS (TBDMS_1_3) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - PG(i-12:0/a-13:0) GC-MS (TBDMS_2_1) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - PG(i-12:0/a-13:0) GC-MS (TBDMS_2_2) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - PG(i-12:0/a-13:0) GC-MS (TBDMS_2_3) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - PG(i-12:0/a-13:0) GC-MS ("PG(i-12:0/a-13:0),1TMS,#1" TMS) - 70eV, Positive	Not Available	2021-11-02	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(i-12:0/a-13:0) 10V, Positive-QTOF	splash10-056r-5931806000-a9f6b0b0e6393380961d	2019-02-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - PG(i-12:0/a-13:0) 20V, Positive-QTOF	splash10-0a6r-6920511000-8ede100ece55eab9a0d1	2019-02-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - PG(i-12:0/a-13:0) 40V, Positive-QTOF	splash10-0a4i-9620300000-f188fe4cceb7e33b49ea	2019-02-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - PG(i-12:0/a-13:0) 10V, Negative-QTOF	splash10-059t-0920212000-3d14ea8aa28e20e5e2d3	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - PG(i-12:0/a-13:0) 20V, Negative-QTOF	splash10-002b-4901100000-2b1768c35dc445af95c0	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - PG(i-12:0/a-13:0) 40V, Negative-QTOF	splash10-004i-9200000000-5b656744f19f94a917f1	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - PG(i-12:0/a-13:0) 10V, Negative-QTOF	splash10-00di-0000009000-b4973e056004dd645cde	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - PG(i-12:0/a-13:0) 20V, Negative-QTOF	splash10-022b-0972507000-a2aa15f5709882148142	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - PG(i-12:0/a-13:0) 40V, Negative-QTOF	splash10-022a-0962406000-93de501599cf730f67e2	2021-09-23	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(i-12:0/a-13:0/18:2(9Z,11Z)/18:2(9Z,11Z))		Not Available
Cardiolipin Biosynthesis CL(i-12:0/a-13:0/18:2(9Z,11Z)/a-13:0)		Not Available
Cardiolipin Biosynthesis CL(i-12:0/a-13:0/18:2(9Z,11Z)/a-15:0)		Not Available
Cardiolipin Biosynthesis CL(i-12:0/a-13:0/18:2(9Z,11Z)/a-17:0)		Not Available
Cardiolipin Biosynthesis CL(i-12:0/a-13:0/18:2(9Z,11Z)/a-21:0)		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

74878367

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

131823288

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(i-12:0/a-13:0) (HMDB0116655)

MOL for HMDB0116655 (PG(i-12:0/a-13:0))

3D MOL for HMDB0116655 (PG(i-12:0/a-13:0))

3D SDF for HMDB0116655 (PG(i-12:0/a-13:0))

3D-SDF for HMDB0116655 (PG(i-12:0/a-13:0))

PDB for HMDB0116655 (PG(i-12:0/a-13:0))

3D PDB for HMDB0116655 (PG(i-12:0/a-13:0))

SMILES for HMDB0116655 (PG(i-12:0/a-13:0))

INCHI for HMDB0116655 (PG(i-12:0/a-13:0))

Structure for HMDB0116655 (PG(i-12:0/a-13:0))

3D Structure for HMDB0116655 (PG(i-12:0/a-13:0))

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra