Hmdb loader

Showing metabocard for PG(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z)) (HMDB0116605)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2017-09-09 08:41:59 UTC
Update Date2022-11-30 19:26:41 UTC
HMDB IDHMDB0116605
Secondary Accession NumbersNone
Metabolite Identification
Common NamePG(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z))
DescriptionPG(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z)) 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)/22:6(4Z,7Z,10Z,13Z,16Z,19Z)), in particular, consists of one chain of docosahexaenoic acid at the C-1 position and one chain of docosahexaenoic 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
Data?1563873737
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0116605 (PG(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z)))

PG(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z))
  Mrv1652309181707372D          

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M  END
Download

3D MOL for HMDB0116605 (PG(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z)))

HMDB0116605
     RDKit          3D
PG(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z))
136135  0  0  0  0  0  0  0  0999 V2000
   -7.2694    1.0366   -7.2442 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9915    2.4650   -6.7424 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7483    2.9974   -7.2712 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6956    3.3849   -6.5700 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7480    3.2773   -5.0534 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

3D SDF for HMDB0116605 (PG(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z)))

PG(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z))
  Mrv1652309181707372D          

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M  END
> <DATABASE_ID>
HMDB0116605

> <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)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC

> <INCHI_IDENTIFIER>
InChI=1S/C50H75O10P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-49(53)57-45-48(46-59-61(55,56)58-44-47(52)43-51)60-50(54)42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h5-8,11-14,17-20,23-26,29-32,35-38,47-48,51-52H,3-4,9-10,15-16,21-22,27-28,33-34,39-46H2,1-2H3,(H,55,56)/b7-5-,8-6-,13-11-,14-12-,19-17-,20-18-,25-23-,26-24-,31-29-,32-30-,37-35-,38-36-/t47-,48+/m0/s1

> <INCHI_KEY>
XACKZSRNTPEYBU-ZGXYWNPTSA-N

> <FORMULA>
C50H75O10P

> <MOLECULAR_WEIGHT>
867.114

> <EXACT_MASS>
866.509785613

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
136

> <JCHEM_AVERAGE_POLARIZABILITY>
95.54372055605377

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
7.56

> <JCHEM_LOGP>
11.928815619333333

> <ALOGPS_LOGS>
-6.69

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
13.641245576372423

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8907737771371553

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9689647678483633

> <JCHEM_POLAR_SURFACE_AREA>
148.82000000000002

> <JCHEM_REFRACTIVITY>
263.92010000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
40

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.76e-04 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$
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3D-SDF for HMDB0116605 (PG(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z)))

HMDB0116605
     RDKit          3D
PG(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z))
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Download

PDB for HMDB0116605 (PG(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z)))

HEADER    PROTEIN                                 18-SEP-17   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: PG(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/22:6(4Z,7Z,10Z,13Z,
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   18-SEP-17         0                                  
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HETATM   20  C   UNK     0      19.756 -45.827   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      18.423 -45.055   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      17.090 -45.827   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      15.549 -45.827   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      14.216 -45.055   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      12.883 -45.827   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      11.343 -45.827   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      10.010 -45.055   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       8.677 -45.827   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       7.137 -45.827   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       5.804 -45.055   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       4.471 -45.827   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       2.931 -45.827   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       1.598 -45.055   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       0.265 -45.827   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -1.275 -45.827   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -2.608 -45.055   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      -3.941 -45.827   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      -5.481 -45.827   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      -6.814 -45.055   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      -8.147 -45.827   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      22.626 -48.051   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0      22.626 -49.491   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0      21.293 -47.279   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      19.960 -48.051   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      18.627 -47.279   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      17.087 -47.279   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      12.881 -47.279   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       8.674 -47.279   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       4.468 -47.279   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0       3.135 -48.051   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0       1.802 -47.279   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0       0.262 -47.279   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0      -1.071 -48.051   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0      -2.404 -47.279   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0      -3.944 -47.279   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0      -5.277 -48.051   0.000  0.00  0.00           C+0
HETATM   63  C   UNK     0      -6.610 -47.279   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   62                                                       
CONECT   62   61   63                                                       
CONECT   63   62                                                            
MASTER        0    0    0    0    0    0    0    0   63    0  124    0
END
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3D PDB for HMDB0116605 (PG(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z)))

COMPND    HMDB0116605
HETATM    1  C1  UNL     1      -7.269   1.037  -7.244  1.00  0.00           C  
HETATM    2  C2  UNL     1      -6.992   2.465  -6.742  1.00  0.00           C  
HETATM    3  C3  UNL     1      -5.748   2.997  -7.271  1.00  0.00           C  
HETATM    4  C4  UNL     1      -4.696   3.385  -6.570  1.00  0.00           C  
HETATM    5  C5  UNL     1      -4.748   3.277  -5.053  1.00  0.00           C  
HETATM    6  C6  UNL     1      -3.642   2.378  -4.670  1.00  0.00           C  
HETATM    7  C7  UNL     1      -2.716   2.719  -3.856  1.00  0.00           C  
HETATM    8  C8  UNL     1      -2.629   4.044  -3.192  1.00  0.00           C  
HETATM    9  C9  UNL     1      -2.714   3.791  -1.703  1.00  0.00           C  
HETATM   10  C10 UNL     1      -1.813   4.075  -0.845  1.00  0.00           C  
HETATM   11  C11 UNL     1      -0.523   4.714  -1.181  1.00  0.00           C  
HETATM   12  C12 UNL     1      -0.400   5.913  -0.301  1.00  0.00           C  
HETATM   13  C13 UNL     1       0.579   5.929   0.593  1.00  0.00           C  
HETATM   14  C14 UNL     1       1.494   4.807   0.710  1.00  0.00           C  
HETATM   15  C15 UNL     1       2.907   5.180   0.491  1.00  0.00           C  
HETATM   16  C16 UNL     1       3.909   4.938   1.311  1.00  0.00           C  
HETATM   17  C17 UNL     1       3.816   4.257   2.601  1.00  0.00           C  
HETATM   18  C18 UNL     1       4.440   4.939   3.766  1.00  0.00           C  
HETATM   19  C19 UNL     1       5.434   4.248   4.360  1.00  0.00           C  
HETATM   20  C20 UNL     1       5.818   2.950   3.851  1.00  0.00           C  
HETATM   21  C21 UNL     1       5.570   1.874   4.912  1.00  0.00           C  
HETATM   22  C22 UNL     1       5.795   0.530   4.291  1.00  0.00           C  
HETATM   23  O1  UNL     1       5.926  -0.478   5.024  1.00  0.00           O  
HETATM   24  O2  UNL     1       5.853   0.366   2.953  1.00  0.00           O  
HETATM   25  C23 UNL     1       6.025  -0.848   2.222  1.00  0.00           C  
HETATM   26  C24 UNL     1       6.052  -0.536   0.765  1.00  0.00           C  
HETATM   27  C25 UNL     1       4.960   0.453   0.366  1.00  0.00           C  
HETATM   28  O3  UNL     1       3.727  -0.182   0.306  1.00  0.00           O  
HETATM   29  P1  UNL     1       2.566   0.944  -0.173  1.00  0.00           P  
HETATM   30  O4  UNL     1       3.266   2.175  -0.729  1.00  0.00           O  
HETATM   31  O5  UNL     1       1.673   0.291  -1.456  1.00  0.00           O  
HETATM   32  O6  UNL     1       1.589   1.328   1.128  1.00  0.00           O  
HETATM   33  C26 UNL     1       1.903   0.659   2.292  1.00  0.00           C  
HETATM   34  C27 UNL     1       0.908   1.138   3.361  1.00  0.00           C  
HETATM   35  O7  UNL     1      -0.376   0.836   2.936  1.00  0.00           O  
HETATM   36  C28 UNL     1       1.151   0.301   4.624  1.00  0.00           C  
HETATM   37  O8  UNL     1       0.201   0.653   5.569  1.00  0.00           O  
HETATM   38  O9  UNL     1       6.131  -1.583  -0.134  1.00  0.00           O  
HETATM   39  C29 UNL     1       7.174  -1.810  -0.969  1.00  0.00           C  
HETATM   40  O10 UNL     1       8.160  -0.971  -0.835  1.00  0.00           O  
HETATM   41  C30 UNL     1       7.342  -2.836  -1.987  1.00  0.00           C  
HETATM   42  C31 UNL     1       6.146  -3.701  -2.306  1.00  0.00           C  
HETATM   43  C32 UNL     1       4.990  -2.862  -2.594  1.00  0.00           C  
HETATM   44  C33 UNL     1       3.852  -3.019  -1.987  1.00  0.00           C  
HETATM   45  C34 UNL     1       3.586  -4.056  -0.967  1.00  0.00           C  
HETATM   46  C35 UNL     1       3.268  -3.434   0.320  1.00  0.00           C  
HETATM   47  C36 UNL     1       2.146  -3.557   0.950  1.00  0.00           C  
HETATM   48  C37 UNL     1       1.003  -4.335   0.492  1.00  0.00           C  
HETATM   49  C38 UNL     1       0.773  -5.386   1.549  1.00  0.00           C  
HETATM   50  C39 UNL     1      -0.294  -5.282   2.294  1.00  0.00           C  
HETATM   51  C40 UNL     1      -1.314  -4.182   2.185  1.00  0.00           C  
HETATM   52  C41 UNL     1      -1.186  -3.505   3.536  1.00  0.00           C  
HETATM   53  C42 UNL     1      -2.151  -3.378   4.348  1.00  0.00           C  
HETATM   54  C43 UNL     1      -3.534  -3.870   4.093  1.00  0.00           C  
HETATM   55  C44 UNL     1      -4.376  -2.668   4.132  1.00  0.00           C  
HETATM   56  C45 UNL     1      -5.106  -2.269   3.146  1.00  0.00           C  
HETATM   57  C46 UNL     1      -5.191  -2.963   1.872  1.00  0.00           C  
HETATM   58  C47 UNL     1      -4.740  -2.058   0.782  1.00  0.00           C  
HETATM   59  C48 UNL     1      -5.501  -1.673  -0.198  1.00  0.00           C  
HETATM   60  C49 UNL     1      -6.900  -2.065  -0.367  1.00  0.00           C  
HETATM   61  C50 UNL     1      -7.012  -2.808  -1.716  1.00  0.00           C  
HETATM   62  H1  UNL     1      -7.211   0.998  -8.348  1.00  0.00           H  
HETATM   63  H2  UNL     1      -6.574   0.301  -6.807  1.00  0.00           H  
HETATM   64  H3  UNL     1      -8.289   0.715  -6.974  1.00  0.00           H  
HETATM   65  H4  UNL     1      -7.818   3.054  -7.299  1.00  0.00           H  
HETATM   66  H5  UNL     1      -7.215   2.505  -5.697  1.00  0.00           H  
HETATM   67  H6  UNL     1      -5.677   3.085  -8.369  1.00  0.00           H  
HETATM   68  H7  UNL     1      -3.833   3.757  -7.070  1.00  0.00           H  
HETATM   69  H8  UNL     1      -4.636   4.330  -4.742  1.00  0.00           H  
HETATM   70  H9  UNL     1      -5.721   2.863  -4.781  1.00  0.00           H  
HETATM   71  H10 UNL     1      -3.618   1.368  -5.118  1.00  0.00           H  
HETATM   72  H11 UNL     1      -1.895   2.025  -3.579  1.00  0.00           H  
HETATM   73  H12 UNL     1      -1.738   4.598  -3.500  1.00  0.00           H  
HETATM   74  H13 UNL     1      -3.486   4.692  -3.409  1.00  0.00           H  
HETATM   75  H14 UNL     1      -3.645   3.314  -1.321  1.00  0.00           H  
HETATM   76  H15 UNL     1      -1.993   3.835   0.237  1.00  0.00           H  
HETATM   77  H16 UNL     1      -0.620   5.222  -2.220  1.00  0.00           H  
HETATM   78  H17 UNL     1       0.321   4.081  -1.313  1.00  0.00           H  
HETATM   79  H18 UNL     1      -1.122   6.721  -0.429  1.00  0.00           H  
HETATM   80  H19 UNL     1       0.677   6.789   1.227  1.00  0.00           H  
HETATM   81  H20 UNL     1       1.359   4.356   1.755  1.00  0.00           H  
HETATM   82  H21 UNL     1       1.315   3.919   0.076  1.00  0.00           H  
HETATM   83  H22 UNL     1       3.166   5.721  -0.457  1.00  0.00           H  
HETATM   84  H23 UNL     1       4.914   5.278   1.005  1.00  0.00           H  
HETATM   85  H24 UNL     1       3.854   3.171   2.594  1.00  0.00           H  
HETATM   86  H25 UNL     1       2.684   4.412   2.893  1.00  0.00           H  
HETATM   87  H26 UNL     1       4.120   5.906   4.100  1.00  0.00           H  
HETATM   88  H27 UNL     1       5.910   4.700   5.203  1.00  0.00           H  
HETATM   89  H28 UNL     1       5.482   2.605   2.895  1.00  0.00           H  
HETATM   90  H29 UNL     1       6.999   2.954   3.826  1.00  0.00           H  
HETATM   91  H30 UNL     1       6.280   2.034   5.719  1.00  0.00           H  
HETATM   92  H31 UNL     1       4.545   2.014   5.286  1.00  0.00           H  
HETATM   93  H32 UNL     1       6.938  -1.346   2.588  1.00  0.00           H  
HETATM   94  H33 UNL     1       5.109  -1.464   2.447  1.00  0.00           H  
HETATM   95  H34 UNL     1       7.019   0.065   0.621  1.00  0.00           H  
HETATM   96  H35 UNL     1       5.171   0.894  -0.607  1.00  0.00           H  
HETATM   97  H36 UNL     1       4.868   1.234   1.120  1.00  0.00           H  
HETATM   98  H37 UNL     1       0.885   0.859  -1.639  1.00  0.00           H  
HETATM   99  H38 UNL     1       2.940   0.865   2.561  1.00  0.00           H  
HETATM  100  H39 UNL     1       1.800  -0.440   2.226  1.00  0.00           H  
HETATM  101  H40 UNL     1       1.046   2.222   3.595  1.00  0.00           H  
HETATM  102  H41 UNL     1      -1.010   1.287   3.568  1.00  0.00           H  
HETATM  103  H42 UNL     1       1.058  -0.766   4.328  1.00  0.00           H  
HETATM  104  H43 UNL     1       2.188   0.566   4.959  1.00  0.00           H  
HETATM  105  H44 UNL     1       0.547   0.515   6.468  1.00  0.00           H  
HETATM  106  H45 UNL     1       7.693  -2.344  -2.934  1.00  0.00           H  
HETATM  107  H46 UNL     1       8.229  -3.501  -1.719  1.00  0.00           H  
HETATM  108  H47 UNL     1       6.432  -4.175  -3.324  1.00  0.00           H  
HETATM  109  H48 UNL     1       6.042  -4.558  -1.665  1.00  0.00           H  
HETATM  110  H49 UNL     1       5.099  -2.083  -3.335  1.00  0.00           H  
HETATM  111  H50 UNL     1       2.975  -2.356  -2.198  1.00  0.00           H  
HETATM  112  H51 UNL     1       2.762  -4.673  -1.413  1.00  0.00           H  
HETATM  113  H52 UNL     1       4.466  -4.726  -0.755  1.00  0.00           H  
HETATM  114  H53 UNL     1       4.049  -2.832   0.781  1.00  0.00           H  
HETATM  115  H54 UNL     1       2.061  -3.029   1.921  1.00  0.00           H  
HETATM  116  H55 UNL     1       1.224  -4.988  -0.419  1.00  0.00           H  
HETATM  117  H56 UNL     1       0.092  -3.777   0.307  1.00  0.00           H  
HETATM  118  H57 UNL     1       1.494  -6.210   1.676  1.00  0.00           H  
HETATM  119  H58 UNL     1      -0.439  -6.080   3.055  1.00  0.00           H  
HETATM  120  H59 UNL     1      -1.118  -3.410   1.461  1.00  0.00           H  
HETATM  121  H60 UNL     1      -2.287  -4.633   2.008  1.00  0.00           H  
HETATM  122  H61 UNL     1      -0.167  -3.108   3.798  1.00  0.00           H  
HETATM  123  H62 UNL     1      -1.947  -2.861   5.331  1.00  0.00           H  
HETATM  124  H63 UNL     1      -3.811  -4.418   5.078  1.00  0.00           H  
HETATM  125  H64 UNL     1      -3.658  -4.571   3.305  1.00  0.00           H  
HETATM  126  H65 UNL     1      -4.355  -2.090   5.096  1.00  0.00           H  
HETATM  127  H66 UNL     1      -5.727  -1.339   3.214  1.00  0.00           H  
HETATM  128  H67 UNL     1      -4.673  -3.941   1.817  1.00  0.00           H  
HETATM  129  H68 UNL     1      -6.264  -3.205   1.704  1.00  0.00           H  
HETATM  130  H69 UNL     1      -3.680  -1.716   0.846  1.00  0.00           H  
HETATM  131  H70 UNL     1      -5.054  -1.014  -0.952  1.00  0.00           H  
HETATM  132  H71 UNL     1      -7.539  -1.124  -0.469  1.00  0.00           H  
HETATM  133  H72 UNL     1      -7.373  -2.682   0.370  1.00  0.00           H  
HETATM  134  H73 UNL     1      -7.958  -3.385  -1.726  1.00  0.00           H  
HETATM  135  H74 UNL     1      -7.039  -2.080  -2.548  1.00  0.00           H  
HETATM  136  H75 UNL     1      -6.159  -3.463  -1.864  1.00  0.00           H  
CONECT    1    2   62   63   64
CONECT    2    3   65   66
CONECT    3    4    4   67
CONECT    4    5   68
CONECT    5    6   69   70
CONECT    6    7    7   71
CONECT    7    8   72
CONECT    8    9   73   74
CONECT    9   10   10   75
CONECT   10   11   76
CONECT   11   12   77   78
CONECT   12   13   13   79
CONECT   13   14   80
CONECT   14   15   81   82
CONECT   15   16   16   83
CONECT   16   17   84
CONECT   17   18   85   86
CONECT   18   19   19   87
CONECT   19   20   88
CONECT   20   21   89   90
CONECT   21   22   91   92
CONECT   22   23   23   24
CONECT   24   25
CONECT   25   26   93   94
CONECT   26   27   38   95
CONECT   27   28   96   97
CONECT   28   29
CONECT   29   30   30   31   32
CONECT   31   98
CONECT   32   33
CONECT   33   34   99  100
CONECT   34   35   36  101
CONECT   35  102
CONECT   36   37  103  104
CONECT   37  105
CONECT   38   39
CONECT   39   40   40   41
CONECT   41   42  106  107
CONECT   42   43  108  109
CONECT   43   44   44  110
CONECT   44   45  111
CONECT   45   46  112  113
CONECT   46   47   47  114
CONECT   47   48  115
CONECT   48   49  116  117
CONECT   49   50   50  118
CONECT   50   51  119
CONECT   51   52  120  121
CONECT   52   53   53  122
CONECT   53   54  123
CONECT   54   55  124  125
CONECT   55   56   56  126
CONECT   56   57  127
CONECT   57   58  128  129
CONECT   58   59   59  130
CONECT   59   60  131
CONECT   60   61  132  133
CONECT   61  134  135  136
END
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SMILES for HMDB0116605 (PG(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z)))

[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)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC
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INCHI for HMDB0116605 (PG(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z)))

InChI=1S/C50H75O10P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-49(53)57-45-48(46-59-61(55,56)58-44-47(52)43-51)60-50(54)42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h5-8,11-14,17-20,23-26,29-32,35-38,47-48,51-52H,3-4,9-10,15-16,21-22,27-28,33-34,39-46H2,1-2H3,(H,55,56)/b7-5-,8-6-,13-11-,14-12-,19-17-,20-18-,25-23-,26-24-,31-29-,32-30-,37-35-,38-36-/t47-,48+/m0/s1
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View in JSmolView Stereo Labels
Synonyms
ValueSource
1-Docosahexaenoyl-2-docosahexaenoyl-sn-glycero-3-phospho-(1'-glycerol)HMDB
1-Docosahexaenoyl-2-docosahexaenoyl-sn-glycero-3-phosphoglycerolHMDB
PG(22:6/22:6)HMDB
PG(22:6N3/22:6N3)HMDB
PG(22:6W3/22:6W3)HMDB
PG(44:12)HMDB
Phosphatidylglycerol(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z))HMDB
Phosphatidylglycerol(22:6/22:6)HMDB
Phosphatidylglycerol(22:6n3/22:6n3)HMDB
Phosphatidylglycerol(22:6W3/22:6W3)HMDB
Phosphatidylglycerol(44:12)HMDB
GPG(22:6/22:6)HMDB
1,2-Didocosahexaenoyl-rac-glycero-3-phosphoglycerolHMDB
GPG(44:12)HMDB
1,2-Di(4Z,7Z,10Z,13Z,16Z,19Z-docosahexaenoyl)-rac-glycero-3-phospho-(1'-glycerol)HMDB
1,2-Di(4Z,7Z,10Z,13Z,16Z,19Z-docosahexaenoyl)-rac-glycero-3-phosphoglycerolHMDB
1-docosahexaenoyl-2-docosahexaenoyl-sn-glycero-3-phospho-(1'-glycerol) SMPDB, HMDB
1-docosahexaenoyl-2-docosahexaenoyl-sn-glycero-3-phosphoglycerol SMPDB, HMDB
PG(22:6/22:6) SMPDB, HMDB
PG(22:6n3/22:6n3) SMPDB, HMDB
PG(22:6w3/22:6w3) SMPDB, HMDB
PG(44:12) SMPDB, HMDB
Phosphatidylglycerol(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z)) SMPDB, HMDB
Phosphatidylglycerol(22:6/22:6) SMPDB, HMDB
Phosphatidylglycerol(22:6n3/22:6n3) SMPDB, HMDB
Phosphatidylglycerol(22:6w3/22:6w3) SMPDB, HMDB
PG(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z))SMPDB
Chemical FormulaC50H75O10P
Average Molecular Weight867.114
Monoisotopic Molecular Weight866.509785613
IUPAC Name[(2R)-2,3-bis[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyloxy]propoxy][(2S)-2,3-dihydroxypropoxy]phosphinic acid
Traditional Name(2R)-2,3-bis[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyloxy]propoxy((2S)-2,3-dihydroxypropoxy)phosphinic acid
CAS Registry NumberNot 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)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC
InChI Identifier
InChI=1S/C50H75O10P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-49(53)57-45-48(46-59-61(55,56)58-44-47(52)43-51)60-50(54)42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h5-8,11-14,17-20,23-26,29-32,35-38,47-48,51-52H,3-4,9-10,15-16,21-22,27-28,33-34,39-46H2,1-2H3,(H,55,56)/b7-5-,8-6-,13-11-,14-12-,19-17-,20-18-,25-23-,26-24-,31-29-,32-30-,37-35-,38-36-/t47-,48+/m0/s1
InChI KeyXACKZSRNTPEYBU-ZGXYWNPTSA-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.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassGlycerophospholipids
Sub ClassGlycerophosphoglycerols
Direct ParentPhosphatidylglycerols
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 FrameworkAliphatic acyclic compounds
External Descriptors
Ontology
Physiological effectNot Available
Disposition
Source
Process
Naturally occurring process
RoleNot Available
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
logP7.56ALOGPS
logP11.93ChemAxon
logS-6.7ALOGPS
pKa (Strongest Acidic)1.89ChemAxon
pKa (Strongest Basic)-3ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count6ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area148.82 ŲChemAxon
Rotatable Bond Count40ChemAxon
Refractivity263.92 m³·mol⁻¹ChemAxon
Polarizability95.54 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M+H]+277.45830932474
DeepCCS[M-H]-275.06330932474
DeepCCS[M-2H]-308.730932474
DeepCCS[M+Na]+283.39730932474
AllCCS[M+H]+299.732859911
AllCCS[M+H-H2O]+299.632859911
AllCCS[M+NH4]+299.732859911
AllCCS[M+Na]+299.732859911
AllCCS[M-H]-307.832859911
AllCCS[M+Na-2H]-314.632859911
AllCCS[M+HCOO]-322.032859911

Predicted Retention Times

Underivatized

Chromatographic MethodRetention TimeReference
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, 2022.1.25 minutes32390414
Predicted by Siyang on May 30, 202239.4729 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20222.01 minutes32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid6435.8 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid483.4 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid334.2 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid407.9 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid1180.2 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid2193.6 seconds40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid1028.5 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)159.2 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid3952.9 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid1579.1 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid3275.3 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid1588.9 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid893.2 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate328.8 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA725.7 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water13.0 seconds40023050

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
PG(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z))[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)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC6765.2Standard polar33892256
PG(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z))[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)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC5162.4Standard non polar33892256
PG(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z))[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)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC6204.2Semi standard non polar33892256
Spectra

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - PG(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z)) 10V, Positive-QTOFsplash10-029b-5116082190-6d4960d025958420a2592019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - PG(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z)) 20V, Positive-QTOFsplash10-06vs-8159073540-d43a518f3e7163ae40fd2019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - PG(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z)) 40V, Positive-QTOFsplash10-0aor-9028024210-bfe64a0228ead5185f9b2019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - PG(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z)) 10V, Negative-QTOFsplash10-0ar0-1109040140-e77fe667c14ed6a7659b2019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - PG(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z)) 20V, Negative-QTOFsplash10-004i-6319120100-ef9b1e9218912bbbcb762019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - PG(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z)) 40V, Negative-QTOFsplash10-004i-9001000000-73c1b9dfd14a4b20cdff2019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - PG(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z)) 10V, Negative-QTOFsplash10-014i-0000000090-fd144b2165f959bdbaf22021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - PG(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z)) 20V, Negative-QTOFsplash10-0190-0109130090-9b5d172a1c36d44828442021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - PG(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z)) 40V, Negative-QTOFsplash10-0190-0309130090-492c941c76b046ab36fe2021-09-22Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID74878317
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound52927240
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487 ]
  2. 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 ]
  3. 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 ]
  4. 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 ]
  5. Divecha N, Irvine RF: Phospholipid signaling. Cell. 1995 Jan 27;80(2):269-78. [PubMed:7834746 ]
  6. Cevc, Gregor (1993). Phospholipids Handbook. Marcel Dekker.
  7. Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.