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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2019-04-02 21:58:26 UTC

Update Date

2022-09-22 18:34:32 UTC

HMDB ID

HMDB0240316

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Glycerophosphoglycerol

Description

Glycerophosphoglycerol (CAS: 6418-92-4) belongs to the class of organic compounds known as dialkyl phosphates. These are organic compounds containing a phosphate group that is linked to exactly two alkyl chains. Glycerophosphoglycerol forms the head group of a class of glycerophospholipids in which a phosphoglycerol moiety occupies a glycerol substitution site. Termed, phosphatidylglycerols (PG), these lipids 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.

Structure

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

HMDB0240316
     RDKit          3D
Glycerophosphoglycerol
 30 29  0  0  0  0  0  0  0  0999 V2000
   -0.0013   -2.1872   -1.8586 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0740   -1.2965   -0.6470 P   0  0  0  0  0  5  0  0  0  0  0  0
   -0.1807    0.3163   -1.1799 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6009   -1.3448    0.0717 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1090   -0.0483    0.1897 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4104    0.0853   -0.5667 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4539    1.3303   -1.2404 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5846    0.0507    0.3770 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6690    1.3336    0.9459 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1738   -1.6114    0.4389 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3701   -1.3867   -0.2470 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2831   -0.4911    0.5429 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.4924   -1.0719    0.8129 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5492    0.7861   -0.2727 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4375    1.5454    0.4968 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6048    0.8156   -0.4264 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3942    0.7037   -0.1326 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2842    0.1284    1.2916 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5076   -0.7290   -1.3343 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0399    2.0139   -0.6423 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4765   -0.1693   -0.2114 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3800   -0.7178    1.1627 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8996    1.4194    1.5530 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8690   -2.3788   -0.3581 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2214   -1.0026   -1.2646 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7449   -0.1446    1.4464 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1130   -0.3539    1.0987 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6303    1.3629   -0.4619 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0371    0.5602   -1.2248 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1749    2.4818    0.3929 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  2 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
  3 16  1  0
  5 17  1  0
  5 18  1  0
  6 19  1  6
  7 20  1  0
  8 21  1  0
  8 22  1  0
  9 23  1  0
 11 24  1  0
 11 25  1  0
 12 26  1  1
 13 27  1  0
 14 28  1  0
 14 29  1  0
 15 30  1  0
M  END


  Mrv1652311011916402D          

 15 14  0  0  1  0            999 V2000
   14.2905  -24.1174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5762  -24.5299    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.8616  -24.1174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0050  -24.5299    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1472  -24.5299    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7195  -24.1174    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   15.3069  -23.4030    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.1319  -24.8319    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.4338  -23.7049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.1482  -24.1174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8627  -23.7049    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   18.5772  -24.1174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2521  -23.6661    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5763  -25.3547    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.8627  -22.8800    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  1  1  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  7  6  2  0  0  0  0
  8  6  1  0  0  0  0
  9  6  1  0  0  0  0
 10  9  1  0  0  0  0
 11 10  1  0  0  0  0
 12 11  1  0  0  0  0
 12 13  1  0  0  0  0
  2 14  1  6  0  0  0
 11 15  1  1  0  0  0
M  END
> <DATABASE_ID>
HMDB0240316

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C6H15O8P/c7-1-5(9)3-13-15(11,12)14-4-6(10)2-8/h5-10H,1-4H2,(H,11,12)/t5-,6+

> <INCHI_KEY>
LLCSXHMJULHSJN-OLQVQODUSA-N

> <FORMULA>
C6H15O8P

> <MOLECULAR_WEIGHT>
246.152

> <EXACT_MASS>
246.050454441

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
30

> <JCHEM_AVERAGE_POLARIZABILITY>
20.953574638862182

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(2R)-2,3-dihydroxypropoxy][(2S)-2,3-dihydroxypropoxy]phosphinic acid

> <ALOGPS_LOGP>
-1.79

> <JCHEM_LOGP>
-2.9050562853333326

> <ALOGPS_LOGS>
-0.93

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
13.340215580718166

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8910617438832928

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9689647678483553

> <JCHEM_POLAR_SURFACE_AREA>
136.68

> <JCHEM_REFRACTIVITY>
48.1261

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.91e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-2,3-dihydroxypropoxy((2S)-2,3-dihydroxypropoxy)phosphinic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0240316
     RDKit          3D
Glycerophosphoglycerol
 30 29  0  0  0  0  0  0  0  0999 V2000
   -0.0013   -2.1872   -1.8586 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0740   -1.2965   -0.6470 P   0  0  0  0  0  5  0  0  0  0  0  0
   -0.1807    0.3163   -1.1799 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6009   -1.3448    0.0717 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1090   -0.0483    0.1897 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4104    0.0853   -0.5667 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4539    1.3303   -1.2404 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5846    0.0507    0.3770 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6690    1.3336    0.9459 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1738   -1.6114    0.4389 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3701   -1.3867   -0.2470 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2831   -0.4911    0.5429 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.4924   -1.0719    0.8129 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5492    0.7861   -0.2727 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4375    1.5454    0.4968 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6048    0.8156   -0.4264 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3942    0.7037   -0.1326 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2842    0.1284    1.2916 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5076   -0.7290   -1.3343 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0399    2.0139   -0.6423 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4765   -0.1693   -0.2114 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3800   -0.7178    1.1627 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8996    1.4194    1.5530 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8690   -2.3788   -0.3581 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2214   -1.0026   -1.2646 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7449   -0.1446    1.4464 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1130   -0.3539    1.0987 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6303    1.3629   -0.4619 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0371    0.5602   -1.2248 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1749    2.4818    0.3929 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  2 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
  3 16  1  0
  5 17  1  0
  5 18  1  0
  6 19  1  6
  7 20  1  0
  8 21  1  0
  8 22  1  0
  9 23  1  0
 11 24  1  0
 11 25  1  0
 12 26  1  1
 13 27  1  0
 14 28  1  0
 14 29  1  0
 15 30  1  0
M  END

HEADER    PROTEIN                                 01-NOV-19   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   01-NOV-19         0                                  
HETATM    1  C   UNK     0      26.676 -45.019   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      25.342 -45.789   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      24.008 -45.019   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0      28.009 -45.789   0.000  0.00  0.00           O+0
HETATM    5  O   UNK     0      22.675 -45.789   0.000  0.00  0.00           O+0
HETATM    6  P   UNK     0      29.343 -45.019   0.000  0.00  0.00           P+0
HETATM    7  O   UNK     0      28.573 -43.686   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0      30.113 -46.353   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0      30.676 -44.249   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0      32.010 -45.019   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      33.344 -44.249   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      34.677 -45.019   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      35.937 -44.177   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0      25.342 -47.329   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0      33.344 -42.709   0.000  0.00  0.00           O+0
CONECT    1    2    4                                                       
CONECT    2    1    3   14                                                  
CONECT    3    2    5                                                       
CONECT    4    1    6                                                       
CONECT    5    3                                                            
CONECT    6    4    7    8    9                                             
CONECT    7    6                                                            
CONECT    8    6                                                            
CONECT    9    6   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12   15                                                  
CONECT   12   11   13                                                       
CONECT   13   12                                                            
CONECT   14    2                                                            
CONECT   15   11                                                            
MASTER        0    0    0    0    0    0    0    0   15    0   28    0
END

COMPND    HMDB0240316
HETATM    1  O1  UNL     1      -0.001  -2.187  -1.859  1.00  0.00           O  
HETATM    2  P1  UNL     1       0.074  -1.296  -0.647  1.00  0.00           P  
HETATM    3  O2  UNL     1      -0.181   0.316  -1.180  1.00  0.00           O  
HETATM    4  O3  UNL     1       1.601  -1.345   0.072  1.00  0.00           O  
HETATM    5  C1  UNL     1       2.109  -0.048   0.190  1.00  0.00           C  
HETATM    6  C2  UNL     1       3.410   0.085  -0.567  1.00  0.00           C  
HETATM    7  O4  UNL     1       3.454   1.330  -1.240  1.00  0.00           O  
HETATM    8  C3  UNL     1       4.585   0.051   0.377  1.00  0.00           C  
HETATM    9  O5  UNL     1       4.669   1.334   0.946  1.00  0.00           O  
HETATM   10  O6  UNL     1      -1.174  -1.611   0.439  1.00  0.00           O  
HETATM   11  C4  UNL     1      -2.370  -1.387  -0.247  1.00  0.00           C  
HETATM   12  C5  UNL     1      -3.283  -0.491   0.543  1.00  0.00           C  
HETATM   13  O7  UNL     1      -4.492  -1.072   0.813  1.00  0.00           O  
HETATM   14  C6  UNL     1      -3.549   0.786  -0.273  1.00  0.00           C  
HETATM   15  O8  UNL     1      -4.437   1.545   0.497  1.00  0.00           O  
HETATM   16  H1  UNL     1      -0.605   0.816  -0.426  1.00  0.00           H  
HETATM   17  H2  UNL     1       1.394   0.704  -0.133  1.00  0.00           H  
HETATM   18  H3  UNL     1       2.284   0.128   1.292  1.00  0.00           H  
HETATM   19  H4  UNL     1       3.508  -0.729  -1.334  1.00  0.00           H  
HETATM   20  H5  UNL     1       3.040   2.014  -0.642  1.00  0.00           H  
HETATM   21  H6  UNL     1       5.476  -0.169  -0.211  1.00  0.00           H  
HETATM   22  H7  UNL     1       4.380  -0.718   1.163  1.00  0.00           H  
HETATM   23  H8  UNL     1       3.900   1.419   1.553  1.00  0.00           H  
HETATM   24  H9  UNL     1      -2.869  -2.379  -0.358  1.00  0.00           H  
HETATM   25  H10 UNL     1      -2.221  -1.003  -1.265  1.00  0.00           H  
HETATM   26  H11 UNL     1      -2.745  -0.145   1.446  1.00  0.00           H  
HETATM   27  H12 UNL     1      -5.113  -0.354   1.099  1.00  0.00           H  
HETATM   28  H13 UNL     1      -2.630   1.363  -0.462  1.00  0.00           H  
HETATM   29  H14 UNL     1      -4.037   0.560  -1.225  1.00  0.00           H  
HETATM   30  H15 UNL     1      -4.175   2.482   0.393  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3    4   10
CONECT    3   16
CONECT    4    5
CONECT    5    6   17   18
CONECT    6    7    8   19
CONECT    7   20
CONECT    8    9   21   22
CONECT    9   23
CONECT   10   11
CONECT   11   12   24   25
CONECT   12   13   14   26
CONECT   13   27
CONECT   14   15   28   29
CONECT   15   30
END

HMDB0240316
     RDKit          3D
Glycerophosphoglycerol
 30 29  0  0  0  0  0  0  0  0999 V2000
   -0.0013   -2.1872   -1.8586 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0740   -1.2965   -0.6470 P   0  0  0  0  0  5  0  0  0  0  0  0
   -0.1807    0.3163   -1.1799 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6009   -1.3448    0.0717 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1090   -0.0483    0.1897 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4104    0.0853   -0.5667 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4539    1.3303   -1.2404 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5846    0.0507    0.3770 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6690    1.3336    0.9459 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1738   -1.6114    0.4389 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3701   -1.3867   -0.2470 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2831   -0.4911    0.5429 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.4924   -1.0719    0.8129 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5492    0.7861   -0.2727 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4375    1.5454    0.4968 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6048    0.8156   -0.4264 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3942    0.7037   -0.1326 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2842    0.1284    1.2916 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5076   -0.7290   -1.3343 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0399    2.0139   -0.6423 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4765   -0.1693   -0.2114 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3800   -0.7178    1.1627 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8996    1.4194    1.5530 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8690   -2.3788   -0.3581 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2214   -1.0026   -1.2646 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7449   -0.1446    1.4464 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1130   -0.3539    1.0987 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6303    1.3629   -0.4619 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0371    0.5602   -1.2248 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1749    2.4818    0.3929 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  2 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
  3 16  1  0
  5 17  1  0
  5 18  1  0
  6 19  1  6
  7 20  1  0
  8 21  1  0
  8 22  1  0
  9 23  1  0
 11 24  1  0
 11 25  1  0
 12 26  1  1
 13 27  1  0
 14 28  1  0
 14 29  1  0
 15 30  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
Glycerol 3-phosphoglycerol	HMDB
Glycerophosphonylglycerol	HMDB
alpha,Alpha'-diglycerol phosphate	HMDB
alpha-Glycerophosphorylglycerol	HMDB
Α,α'-diglycerol phosphate	HMDB
Α,α’-diglycerol phosphate	HMDB
Α-glycerophosphorylglycerol	HMDB
GlycPGlyc	HMDB
PG	HMDB
Glycerophosphoglycerol	HMDB

Chemical Formula

C₆H₁₅O₈P

Average Molecular Weight

246.152

Monoisotopic Molecular Weight

246.050454441

IUPAC Name

[(2R)-2,3-dihydroxypropoxy][(2S)-2,3-dihydroxypropoxy]phosphinic acid

Traditional Name

(2R)-2,3-dihydroxypropoxy((2S)-2,3-dihydroxypropoxy)phosphinic acid

CAS Registry Number

185615-51-4

SMILES

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

InChI Identifier

InChI=1S/C6H15O8P/c7-1-5(9)3-13-15(11,12)14-4-6(10)2-8/h5-10H,1-4H2,(H,11,12)/t5-,6+

InChI Key

LLCSXHMJULHSJN-OLQVQODUSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as dialkyl phosphates. These are organic compounds containing a phosphate group that is linked to exactly two alkyl chain.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Organic phosphoric acids and derivatives

Sub Class

Phosphate esters

Direct Parent

Dialkyl phosphates

Alternative Parents

Substituents

Dialkyl phosphate
Secondary alcohol
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Primary alcohol
Organooxygen compound
Alcohol
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

glycerophosphoglycerol (CHEBI:64956 )

Ontology

Not Available

Placenta (HMDB: HMDB0240316)

Excreta

Biofluid or Excreta

Feces (PMID: 29808030)

Source

Exogenous

Exogenous (HMDB: HMDB0240316)

Process

Naturally occurring process

Biological process

Biochemical pathway

Metabolic pathway

Glycerol Metabolism IV (Glycerophosphoglycerol) (PathBank: SMP0121312)

Role

Not Available

Physical Properties

State

Not Available

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	-1.8	ALOGPS
logP	-2.9	ChemAxon
logS	-0.93	ALOGPS
pKa (Strongest Acidic)	1.89	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	136.68 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	48.13 m³·mol⁻¹	ChemAxon
Polarizability	20.95 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	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]+	145.792	30932474
DeepCCS	[M-H]-	143.396	30932474
DeepCCS	[M-2H]-	177.066	30932474
DeepCCS	[M+Na]+	151.891	30932474

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.	2.44 minutes	32390414
Predicted by Siyang on May 30, 2022	10.1889 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	9.21 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	530.2 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	294.0 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	26.5 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	71.5 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	307.0 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	239.0 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	854.0 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	592.8 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	46.8 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	767.8 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	186.4 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	325.6 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	745.8 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	339.8 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	484.4 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Glycerophosphoglycerol	OC[C@H](O)COP(O)(=O)OC[C@H](O)CO	3606.0	Standard polar	33892256
Glycerophosphoglycerol	OC[C@H](O)COP(O)(=O)OC[C@H](O)CO	2168.4	Standard non polar	33892256
Glycerophosphoglycerol	OC[C@H](O)COP(O)(=O)OC[C@H](O)CO	2153.9	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Glycerophosphoglycerol,1TMS,isomer #1	C[Si](C)(C)OC[C@H](O)COP(=O)(O)OC[C@H](O)CO	2063.0	Semi standard non polar	33892256
Glycerophosphoglycerol,1TMS,isomer #2	C[Si](C)(C)O[C@@H](CO)COP(=O)(O)OC[C@H](O)CO	2082.7	Semi standard non polar	33892256
Glycerophosphoglycerol,1TMS,isomer #3	C[Si](C)(C)O[C@H](CO)COP(=O)(O)OC[C@@H](O)CO	2082.7	Semi standard non polar	33892256
Glycerophosphoglycerol,1TMS,isomer #4	C[Si](C)(C)OC[C@@H](O)COP(=O)(O)OC[C@@H](O)CO	2063.0	Semi standard non polar	33892256
Glycerophosphoglycerol,1TMS,isomer #5	C[Si](C)(C)OP(=O)(OC[C@@H](O)CO)OC[C@H](O)CO	2079.6	Semi standard non polar	33892256
Glycerophosphoglycerol,2TMS,isomer #1	C[Si](C)(C)OC[C@@H](COP(=O)(O)OC[C@H](O)CO)O[Si](C)(C)C	2099.4	Semi standard non polar	33892256
Glycerophosphoglycerol,2TMS,isomer #10	C[Si](C)(C)OC[C@@H](O)COP(=O)(OC[C@@H](O)CO)O[Si](C)(C)C	2102.1	Semi standard non polar	33892256
Glycerophosphoglycerol,2TMS,isomer #2	C[Si](C)(C)OC[C@H](O)COP(=O)(O)OC[C@@H](CO)O[Si](C)(C)C	2101.5	Semi standard non polar	33892256
Glycerophosphoglycerol,2TMS,isomer #3	C[Si](C)(C)OC[C@H](O)COP(=O)(O)OC[C@H](O)CO[Si](C)(C)C	2097.4	Semi standard non polar	33892256
Glycerophosphoglycerol,2TMS,isomer #4	C[Si](C)(C)OC[C@H](O)COP(=O)(OC[C@H](O)CO)O[Si](C)(C)C	2102.1	Semi standard non polar	33892256
Glycerophosphoglycerol,2TMS,isomer #5	C[Si](C)(C)O[C@@H](CO)COP(=O)(O)OC[C@@H](CO)O[Si](C)(C)C	2109.6	Semi standard non polar	33892256
Glycerophosphoglycerol,2TMS,isomer #6	C[Si](C)(C)OC[C@@H](O)COP(=O)(O)OC[C@H](CO)O[Si](C)(C)C	2101.5	Semi standard non polar	33892256
Glycerophosphoglycerol,2TMS,isomer #7	C[Si](C)(C)O[C@@H](CO)COP(=O)(OC[C@H](O)CO)O[Si](C)(C)C	2120.1	Semi standard non polar	33892256
Glycerophosphoglycerol,2TMS,isomer #8	C[Si](C)(C)OC[C@H](COP(=O)(O)OC[C@@H](O)CO)O[Si](C)(C)C	2099.4	Semi standard non polar	33892256
Glycerophosphoglycerol,2TMS,isomer #9	C[Si](C)(C)O[C@H](CO)COP(=O)(OC[C@@H](O)CO)O[Si](C)(C)C	2120.1	Semi standard non polar	33892256
Glycerophosphoglycerol,3TMS,isomer #1	C[Si](C)(C)OC[C@@H](COP(=O)(O)OC[C@@H](CO)O[Si](C)(C)C)O[Si](C)(C)C	2127.4	Semi standard non polar	33892256
Glycerophosphoglycerol,3TMS,isomer #10	C[Si](C)(C)OC[C@H](COP(=O)(OC[C@@H](O)CO)O[Si](C)(C)C)O[Si](C)(C)C	2139.7	Semi standard non polar	33892256
Glycerophosphoglycerol,3TMS,isomer #2	C[Si](C)(C)OC[C@@H](COP(=O)(O)OC[C@H](O)CO[Si](C)(C)C)O[Si](C)(C)C	2146.9	Semi standard non polar	33892256
Glycerophosphoglycerol,3TMS,isomer #3	C[Si](C)(C)OC[C@@H](COP(=O)(OC[C@H](O)CO)O[Si](C)(C)C)O[Si](C)(C)C	2139.7	Semi standard non polar	33892256
Glycerophosphoglycerol,3TMS,isomer #4	C[Si](C)(C)OC[C@H](O)COP(=O)(O)OC[C@@H](CO[Si](C)(C)C)O[Si](C)(C)C	2146.9	Semi standard non polar	33892256
Glycerophosphoglycerol,3TMS,isomer #5	C[Si](C)(C)OC[C@H](O)COP(=O)(OC[C@@H](CO)O[Si](C)(C)C)O[Si](C)(C)C	2164.8	Semi standard non polar	33892256
Glycerophosphoglycerol,3TMS,isomer #6	C[Si](C)(C)OC[C@H](O)COP(=O)(OC[C@H](O)CO[Si](C)(C)C)O[Si](C)(C)C	2164.5	Semi standard non polar	33892256
Glycerophosphoglycerol,3TMS,isomer #7	C[Si](C)(C)OC[C@H](COP(=O)(O)OC[C@H](CO)O[Si](C)(C)C)O[Si](C)(C)C	2127.4	Semi standard non polar	33892256
Glycerophosphoglycerol,3TMS,isomer #8	C[Si](C)(C)O[C@@H](CO)COP(=O)(OC[C@@H](CO)O[Si](C)(C)C)O[Si](C)(C)C	2160.3	Semi standard non polar	33892256
Glycerophosphoglycerol,3TMS,isomer #9	C[Si](C)(C)OC[C@@H](O)COP(=O)(OC[C@H](CO)O[Si](C)(C)C)O[Si](C)(C)C	2164.8	Semi standard non polar	33892256
Glycerophosphoglycerol,4TMS,isomer #1	C[Si](C)(C)OC[C@@H](COP(=O)(O)OC[C@@H](CO[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C	2134.4	Semi standard non polar	33892256
Glycerophosphoglycerol,4TMS,isomer #2	C[Si](C)(C)OC[C@@H](COP(=O)(OC[C@@H](CO)O[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C	2182.6	Semi standard non polar	33892256
Glycerophosphoglycerol,4TMS,isomer #3	C[Si](C)(C)OC[C@@H](COP(=O)(OC[C@H](O)CO[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C	2194.3	Semi standard non polar	33892256
Glycerophosphoglycerol,4TMS,isomer #4	C[Si](C)(C)OC[C@H](O)COP(=O)(OC[C@@H](CO[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C	2194.3	Semi standard non polar	33892256
Glycerophosphoglycerol,4TMS,isomer #5	C[Si](C)(C)OC[C@H](COP(=O)(OC[C@H](CO)O[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C	2182.6	Semi standard non polar	33892256
Glycerophosphoglycerol,5TMS,isomer #1	C[Si](C)(C)OC[C@@H](COP(=O)(OC[C@@H](CO[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C	2170.5	Semi standard non polar	33892256
Glycerophosphoglycerol,5TMS,isomer #1	C[Si](C)(C)OC[C@@H](COP(=O)(OC[C@@H](CO[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C	2164.9	Standard non polar	33892256
Glycerophosphoglycerol,5TMS,isomer #1	C[Si](C)(C)OC[C@@H](COP(=O)(OC[C@@H](CO[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C	2290.6	Standard polar	33892256
Glycerophosphoglycerol,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC[C@H](O)COP(=O)(O)OC[C@H](O)CO	2322.6	Semi standard non polar	33892256
Glycerophosphoglycerol,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)O[C@@H](CO)COP(=O)(O)OC[C@H](O)CO	2323.3	Semi standard non polar	33892256
Glycerophosphoglycerol,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)O[C@H](CO)COP(=O)(O)OC[C@@H](O)CO	2323.3	Semi standard non polar	33892256
Glycerophosphoglycerol,1TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC[C@@H](O)COP(=O)(O)OC[C@@H](O)CO	2322.6	Semi standard non polar	33892256
Glycerophosphoglycerol,1TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OP(=O)(OC[C@@H](O)CO)OC[C@H](O)CO	2307.6	Semi standard non polar	33892256
Glycerophosphoglycerol,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC[C@@H](COP(=O)(O)OC[C@H](O)CO)O[Si](C)(C)C(C)(C)C	2531.0	Semi standard non polar	33892256
Glycerophosphoglycerol,2TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OC[C@@H](O)COP(=O)(OC[C@@H](O)CO)O[Si](C)(C)C(C)(C)C	2545.1	Semi standard non polar	33892256
Glycerophosphoglycerol,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC[C@H](O)COP(=O)(O)OC[C@@H](CO)O[Si](C)(C)C(C)(C)C	2559.7	Semi standard non polar	33892256
Glycerophosphoglycerol,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC[C@H](O)COP(=O)(O)OC[C@H](O)CO[Si](C)(C)C(C)(C)C	2561.8	Semi standard non polar	33892256
Glycerophosphoglycerol,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC[C@H](O)COP(=O)(OC[C@H](O)CO)O[Si](C)(C)C(C)(C)C	2545.1	Semi standard non polar	33892256
Glycerophosphoglycerol,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)O[C@@H](CO)COP(=O)(O)OC[C@@H](CO)O[Si](C)(C)C(C)(C)C	2555.5	Semi standard non polar	33892256
Glycerophosphoglycerol,2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC[C@@H](O)COP(=O)(O)OC[C@H](CO)O[Si](C)(C)C(C)(C)C	2559.7	Semi standard non polar	33892256
Glycerophosphoglycerol,2TBDMS,isomer #7	CC(C)(C)[Si](C)(C)O[C@@H](CO)COP(=O)(OC[C@H](O)CO)O[Si](C)(C)C(C)(C)C	2551.2	Semi standard non polar	33892256
Glycerophosphoglycerol,2TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC[C@H](COP(=O)(O)OC[C@@H](O)CO)O[Si](C)(C)C(C)(C)C	2531.0	Semi standard non polar	33892256
Glycerophosphoglycerol,2TBDMS,isomer #9	CC(C)(C)[Si](C)(C)O[C@H](CO)COP(=O)(OC[C@@H](O)CO)O[Si](C)(C)C(C)(C)C	2551.2	Semi standard non polar	33892256
Glycerophosphoglycerol,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC[C@@H](COP(=O)(O)OC[C@@H](CO)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	2797.8	Semi standard non polar	33892256
Glycerophosphoglycerol,3TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OC[C@H](COP(=O)(OC[C@@H](O)CO)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	2787.2	Semi standard non polar	33892256
Glycerophosphoglycerol,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC[C@@H](COP(=O)(O)OC[C@H](O)CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	2799.7	Semi standard non polar	33892256
Glycerophosphoglycerol,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC[C@@H](COP(=O)(OC[C@H](O)CO)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	2787.2	Semi standard non polar	33892256
Glycerophosphoglycerol,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC[C@H](O)COP(=O)(O)OC[C@@H](CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	2799.7	Semi standard non polar	33892256
Glycerophosphoglycerol,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC[C@H](O)COP(=O)(OC[C@@H](CO)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	2792.1	Semi standard non polar	33892256
Glycerophosphoglycerol,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC[C@H](O)COP(=O)(OC[C@H](O)CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	2796.2	Semi standard non polar	33892256
Glycerophosphoglycerol,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC[C@H](COP(=O)(O)OC[C@H](CO)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	2797.8	Semi standard non polar	33892256
Glycerophosphoglycerol,3TBDMS,isomer #8	CC(C)(C)[Si](C)(C)O[C@@H](CO)COP(=O)(OC[C@@H](CO)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	2790.9	Semi standard non polar	33892256
Glycerophosphoglycerol,3TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC[C@@H](O)COP(=O)(OC[C@H](CO)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	2792.1	Semi standard non polar	33892256
Glycerophosphoglycerol,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC[C@@H](COP(=O)(O)OC[C@@H](CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3026.1	Semi standard non polar	33892256
Glycerophosphoglycerol,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC[C@@H](COP(=O)(OC[C@@H](CO)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3017.3	Semi standard non polar	33892256
Glycerophosphoglycerol,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC[C@@H](COP(=O)(OC[C@H](O)CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3022.8	Semi standard non polar	33892256
Glycerophosphoglycerol,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC[C@H](O)COP(=O)(OC[C@@H](CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3022.8	Semi standard non polar	33892256
Glycerophosphoglycerol,4TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC[C@H](COP(=O)(OC[C@H](CO)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3017.3	Semi standard non polar	33892256
Glycerophosphoglycerol,5TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC[C@@H](COP(=O)(OC[C@@H](CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3250.3	Semi standard non polar	33892256
Glycerophosphoglycerol,5TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC[C@@H](COP(=O)(OC[C@@H](CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	2950.7	Standard non polar	33892256
Glycerophosphoglycerol,5TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC[C@@H](COP(=O)(OC[C@@H](CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	2755.9	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Glycerophosphoglycerol GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Glycerophosphoglycerol GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	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 - Glycerophosphoglycerol 10V, Negative-QTOF	splash10-0002-1190000000-a6803e0d3de18acdafba	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glycerophosphoglycerol 20V, Negative-QTOF	splash10-002b-9760000000-28729291be69926d02b9	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glycerophosphoglycerol 40V, Negative-QTOF	splash10-004i-9000000000-7a0f53201c6a6c61ea55	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glycerophosphoglycerol 10V, Positive-QTOF	splash10-002b-5590000000-197f82d821f517be511f	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glycerophosphoglycerol 20V, Positive-QTOF	splash10-0002-9200000000-f5095057e8d1680ea536	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glycerophosphoglycerol 40V, Positive-QTOF	splash10-0002-9100000000-117ee994c540867f02c9	2021-09-25	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood
Feces
Urine

Tissue Locations

Placenta

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Feces	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Both	Normal	29808030	details

Abnormal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Expected but not Quantified	Not Quantified	Not Specified	Not Specified	Cancer patients undergoing total body irradiation	31424920	details
Urine	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Cancer patients undergoing total body irradiation	31424920	details

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

C00053263

Chemspider ID

28184731

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

54575349

PDB ID

CU7

ChEBI ID

64956

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

Elshenawy S, Pinney SE, Stuart T, Doulias PT, Zura G, Parry S, Elovitz MA, Bennett MJ, Bansal A, Strauss JF 3rd, Ischiropoulos H, Simmons RA: The Metabolomic Signature of the Placenta in Spontaneous Preterm Birth. Int J Mol Sci. 2020 Feb 4;21(3). pii: ijms21031043. doi: 10.3390/ijms21031043. [PubMed:32033212 ]

Showing metabocard for Glycerophosphoglycerol (HMDB0240316)

MOL for HMDB0240316 (Glycerophosphoglycerol)

3D MOL for HMDB0240316 (Glycerophosphoglycerol)

3D SDF for HMDB0240316 (Glycerophosphoglycerol)

3D-SDF for HMDB0240316 (Glycerophosphoglycerol)

PDB for HMDB0240316 (Glycerophosphoglycerol)

3D PDB for HMDB0240316 (Glycerophosphoglycerol)

SMILES for HMDB0240316 (Glycerophosphoglycerol)

INCHI for HMDB0240316 (Glycerophosphoglycerol)

Structure for HMDB0240316 (Glycerophosphoglycerol)

3D Structure for HMDB0240316 (Glycerophosphoglycerol)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra