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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2017-03-23 05:26:09 UTC

Update Date

2022-03-07 03:17:58 UTC

HMDB ID

HMDB0062663

Secondary Accession Numbers

HMDB62663

Metabolite Identification

Common Name

Prostaglandin H2 2-glyceryl Ester

Description

prostaglandin H2 2-glyceryl ester, also known as 2-glyceryl-prostaglandin H2, belongs to the class of organic compounds known as prostaglandins and related compounds. These are unsaturated carboxylic acids consisting of a 20 carbon skeleton that also contains a five member ring, and are based upon the fatty acid arachidonic acid. Thus, prostaglandin H2 2-glyceryl ester is considered to be an eicosanoid lipid molecule. prostaglandin H2 2-glyceryl ester is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral.

Structure

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


  Mrv1652303231706262D          

 39 40  0  0  1  0            999 V2000
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   -2.6835   -0.6139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.2870   -0.7698    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5570   -2.1730    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 38 39  1  0  0  0  0
M  END

HMDB0062663
     RDKit          3D
Prostaglandin H2 2-glyceryl Ester
 68 69  0  0  0  0  0  0  0  0999 V2000
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M  END


  Mrv1652303231706262D          

 39 40  0  0  1  0            999 V2000
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 19 25  1  0  0  0  0
 22 26  1  0  0  0  0
 17 26  1  0  0  0  0
 26 27  1  6  0  0  0
 26 28  1  1  0  0  0
 28 29  1  0  0  0  0
 28 30  2  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 32 33  1  1  0  0  0
 32 34  1  6  0  0  0
 32 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
M  END
> <DATABASE_ID>
HMDB0062663

> <DATABASE_NAME>
hmdb

> <SMILES>
[H]\C(CCCC(=O)OC(CO)CO)=C(/[H])C[C@@]1([H])[C@]2([H])C[C@@]([H])(OO2)[C@]1([H])C(\[H])=C(/[H])[C@@]([H])(O)CCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C23H38O7/c1-2-3-6-9-17(26)12-13-20-19(21-14-22(20)30-29-21)10-7-4-5-8-11-23(27)28-18(15-24)16-25/h4,7,12-13,17-22,24-26H,2-3,5-6,8-11,14-16H2,1H3/b7-4-,13-12+/t17-,19+,20+,21-,22+/m0/s1

> <INCHI_KEY>
XWDRGTGPJCBPGC-PKBBWAGBSA-N

> <FORMULA>
C23H38O7

> <MOLECULAR_WEIGHT>
426.55

> <EXACT_MASS>
426.261753564

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
68

> <JCHEM_AVERAGE_POLARIZABILITY>
47.85200199439919

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1,3-dihydroxypropan-2-yl (5Z)-7-[(1R,4S,5R,6R)-6-[(1E,3S)-3-hydroxyoct-1-en-1-yl]-2,3-dioxabicyclo[2.2.1]heptan-5-yl]hept-5-enoate

> <ALOGPS_LOGP>
3.40

> <JCHEM_LOGP>
2.7823846880000005

> <ALOGPS_LOGS>
-3.90

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.979619367999383

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.278372842011322

> <JCHEM_PKA_STRONGEST_BASIC>
-1.626041006115333

> <JCHEM_POLAR_SURFACE_AREA>
105.45000000000002

> <JCHEM_REFRACTIVITY>
115.0658

> <JCHEM_ROTATABLE_BOND_COUNT>
16

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.41e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-glyceryl-PGH2

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0062663
     RDKit          3D
Prostaglandin H2 2-glyceryl Ester
 68 69  0  0  0  0  0  0  0  0999 V2000
    9.1820   -1.7323   -0.3849 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8200   -1.0538   -0.4205 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9632   -1.7873   -1.4285 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5920   -1.2027   -1.5480 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6276    0.2539   -1.9892 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1822    0.7131   -2.0677 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0692    2.0259   -2.4594 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5325    0.4991   -0.7355 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2157    0.3889   -0.6417 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4525    0.1792    0.5873 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2534    0.0946    1.8329 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2530    1.5732    2.2693 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7104    1.6202    2.2845 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4466    0.4713    3.0076 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3897   -0.3896    2.8431 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4573    1.3242    0.8402 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9567    0.8937    0.5471 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8407    2.0358    0.8115 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8265    2.0719    1.6902 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1430    0.9131    2.5253 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5960    0.5266    2.1961 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5955    0.2002    0.6972 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9822   -0.1908    0.2814 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9491   -0.2250    1.0836 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2270   -0.5319   -1.0389 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5318   -0.8984   -1.4238 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0256    0.0210   -2.5018 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3286   -0.3605   -2.8726 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5830   -2.3109   -1.9694 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1559   -3.2364   -1.0181 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4826   -2.1104   -1.3710 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1375   -2.6250    0.2896 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9716   -1.0583   -0.0067 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3856   -1.1406    0.6134 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9373    0.0099   -0.6309 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8745   -2.8274   -1.1132 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5169   -1.7668   -2.3898 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0826   -1.2967   -0.5700 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0418   -1.7823   -2.3121 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1664    0.8605   -1.2375 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1222    0.3442   -2.9747 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6875    0.0785   -2.8299 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7984    2.5392   -2.0064 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1069    0.4314    0.1586 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6610    0.4631   -1.5744 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8274   -0.7447    0.5059 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2100   -0.3565    1.8093 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6708    1.7016    3.2635 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6655    2.2106    1.4833 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3180    2.5354    2.6710 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7335    2.2203    0.2489 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9779    0.7549   -0.5806 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2257   -0.0644    0.9557 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6171    2.9342    0.1851 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3890    2.9924    1.7663 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5667    0.0113    2.3808 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1277    1.2220    3.6137 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2827    1.3798    2.3686 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9042   -0.3578    2.7772 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2039    1.0451    0.1313 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9630   -0.6866    0.4935 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2460   -0.8673   -0.5732 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3619   -0.0204   -3.3913 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0640    1.0437   -2.1098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8814   -0.3553   -2.0365 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6505   -2.5313   -2.1908 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0187   -2.4003   -2.9204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3234   -3.6718   -1.3607 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 13 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 23 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 26 29  1  0
 29 30  1  0
 16 10  1  0
 15 11  1  0
  1 31  1  0
  1 32  1  0
  1 33  1  0
  2 34  1  0
  2 35  1  0
  3 36  1  0
  3 37  1  0
  4 38  1  0
  4 39  1  0
  5 40  1  0
  5 41  1  0
  6 42  1  6
  7 43  1  0
  8 44  1  0
  9 45  1  0
 10 46  1  6
 11 47  1  6
 12 48  1  0
 12 49  1  0
 13 50  1  1
 16 51  1  6
 17 52  1  0
 17 53  1  0
 18 54  1  0
 19 55  1  0
 20 56  1  0
 20 57  1  0
 21 58  1  0
 21 59  1  0
 22 60  1  0
 22 61  1  0
 26 62  1  0
 27 63  1  0
 27 64  1  0
 28 65  1  0
 29 66  1  0
 29 67  1  0
 30 68  1  0
M  END

HEADER    PROTEIN                                 23-MAR-17   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-MAR-17         0                                  
HETATM    1  H   UNK     0      -6.521  -1.437   0.000  0.00  0.00           H+0
HETATM    2  C   UNK     0      -5.009  -1.146   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -4.001  -2.310   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.489  -2.019   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.481  -3.183   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.032  -2.892   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       0.536  -1.437   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0       1.040  -4.056   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       2.552  -3.765   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       3.560  -4.929   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       5.072  -4.638   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       3.056  -2.310   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       4.568  -2.019   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0      -4.505   0.309   0.000  0.00  0.00           C+0
HETATM   15  H   UNK     0      -5.513   1.473   0.000  0.00  0.00           H+0
HETATM   16  C   UNK     0      -2.993   0.600   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -2.489   2.055   0.000  0.00  0.00           C+0
HETATM   18  H   UNK     0      -4.001   1.764   0.000  0.00  0.00           H+0
HETATM   19  C   UNK     0      -0.977   2.347   0.000  0.00  0.00           C+0
HETATM   20  H   UNK     0       0.032   1.182   0.000  0.00  0.00           H+0
HETATM   21  C   UNK     0      -2.276   3.259   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -2.993   4.675   0.000  0.00  0.00           C+0
HETATM   23  H   UNK     0      -4.001   5.839   0.000  0.00  0.00           H+0
HETATM   24  O   UNK     0      -1.481   4.966   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0      -0.472   3.802   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0      -3.497   3.220   0.000  0.00  0.00           C+0
HETATM   27  H   UNK     0      -4.505   4.384   0.000  0.00  0.00           H+0
HETATM   28  C   UNK     0      -5.009   2.929   0.000  0.00  0.00           C+0
HETATM   29  H   UNK     0      -6.521   2.638   0.000  0.00  0.00           H+0
HETATM   30  C   UNK     0      -6.017   4.093   0.000  0.00  0.00           C+0
HETATM   31  H   UNK     0      -6.308   5.605   0.000  0.00  0.00           H+0
HETATM   32  C   UNK     0      -7.530   3.802   0.000  0.00  0.00           C+0
HETATM   33  H   UNK     0      -7.026   5.257   0.000  0.00  0.00           H+0
HETATM   34  O   UNK     0      -8.538   4.966   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0      -8.034   2.347   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -9.546   2.055   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0     -10.050   0.600   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0     -11.562   0.309   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0     -12.066  -1.146   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   14                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9                                                       
CONECT    9    8   10   12                                                  
CONECT   10    9   11                                                       
CONECT   11   10                                                            
CONECT   12    9   13                                                       
CONECT   13   12                                                            
CONECT   14    2   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17                                                       
CONECT   17   16   18   19   26                                             
CONECT   18   17                                                            
CONECT   19   17   20   21   25                                             
CONECT   20   19                                                            
CONECT   21   19   22                                                       
CONECT   22   21   23   24   26                                             
CONECT   23   22                                                            
CONECT   24   22   25                                                       
CONECT   25   24   19                                                       
CONECT   26   22   17   27   28                                             
CONECT   27   26                                                            
CONECT   28   26   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30   33   34   35                                             
CONECT   33   32                                                            
CONECT   34   32                                                            
CONECT   35   32   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   39                                                       
CONECT   39   38                                                            
MASTER        0    0    0    0    0    0    0    0   39    0   80    0
END

COMPND    HMDB0062663
HETATM    1  C1  UNL     1       9.182  -1.732  -0.385  1.00  0.00           C  
HETATM    2  C2  UNL     1       7.820  -1.054  -0.420  1.00  0.00           C  
HETATM    3  C3  UNL     1       6.963  -1.787  -1.429  1.00  0.00           C  
HETATM    4  C4  UNL     1       5.592  -1.203  -1.548  1.00  0.00           C  
HETATM    5  C5  UNL     1       5.628   0.254  -1.989  1.00  0.00           C  
HETATM    6  C6  UNL     1       4.182   0.713  -2.068  1.00  0.00           C  
HETATM    7  O1  UNL     1       4.069   2.026  -2.459  1.00  0.00           O  
HETATM    8  C7  UNL     1       3.532   0.499  -0.735  1.00  0.00           C  
HETATM    9  C8  UNL     1       2.216   0.389  -0.642  1.00  0.00           C  
HETATM   10  C9  UNL     1       1.453   0.179   0.587  1.00  0.00           C  
HETATM   11  C10 UNL     1       2.253   0.095   1.833  1.00  0.00           C  
HETATM   12  C11 UNL     1       2.253   1.573   2.269  1.00  0.00           C  
HETATM   13  C12 UNL     1       0.710   1.620   2.285  1.00  0.00           C  
HETATM   14  O2  UNL     1       0.447   0.471   3.008  1.00  0.00           O  
HETATM   15  O3  UNL     1       1.390  -0.390   2.843  1.00  0.00           O  
HETATM   16  C13 UNL     1       0.457   1.324   0.840  1.00  0.00           C  
HETATM   17  C14 UNL     1      -0.957   0.894   0.547  1.00  0.00           C  
HETATM   18  C15 UNL     1      -1.841   2.036   0.812  1.00  0.00           C  
HETATM   19  C16 UNL     1      -2.826   2.072   1.690  1.00  0.00           C  
HETATM   20  C17 UNL     1      -3.143   0.913   2.525  1.00  0.00           C  
HETATM   21  C18 UNL     1      -4.596   0.527   2.196  1.00  0.00           C  
HETATM   22  C19 UNL     1      -4.595   0.200   0.697  1.00  0.00           C  
HETATM   23  C20 UNL     1      -5.982  -0.191   0.281  1.00  0.00           C  
HETATM   24  O4  UNL     1      -6.949  -0.225   1.084  1.00  0.00           O  
HETATM   25  O5  UNL     1      -6.227  -0.532  -1.039  1.00  0.00           O  
HETATM   26  C21 UNL     1      -7.532  -0.898  -1.424  1.00  0.00           C  
HETATM   27  C22 UNL     1      -8.026   0.021  -2.502  1.00  0.00           C  
HETATM   28  O6  UNL     1      -9.329  -0.361  -2.873  1.00  0.00           O  
HETATM   29  C23 UNL     1      -7.583  -2.311  -1.969  1.00  0.00           C  
HETATM   30  O7  UNL     1      -7.156  -3.236  -1.018  1.00  0.00           O  
HETATM   31  H1  UNL     1       9.483  -2.110  -1.371  1.00  0.00           H  
HETATM   32  H2  UNL     1       9.137  -2.625   0.290  1.00  0.00           H  
HETATM   33  H3  UNL     1       9.972  -1.058  -0.007  1.00  0.00           H  
HETATM   34  H4  UNL     1       7.386  -1.141   0.613  1.00  0.00           H  
HETATM   35  H5  UNL     1       7.937   0.010  -0.631  1.00  0.00           H  
HETATM   36  H6  UNL     1       6.874  -2.827  -1.113  1.00  0.00           H  
HETATM   37  H7  UNL     1       7.517  -1.767  -2.390  1.00  0.00           H  
HETATM   38  H8  UNL     1       5.083  -1.297  -0.570  1.00  0.00           H  
HETATM   39  H9  UNL     1       5.042  -1.782  -2.312  1.00  0.00           H  
HETATM   40  H10 UNL     1       6.166   0.860  -1.238  1.00  0.00           H  
HETATM   41  H11 UNL     1       6.122   0.344  -2.975  1.00  0.00           H  
HETATM   42  H12 UNL     1       3.688   0.078  -2.830  1.00  0.00           H  
HETATM   43  H13 UNL     1       4.798   2.539  -2.006  1.00  0.00           H  
HETATM   44  H14 UNL     1       4.107   0.431   0.159  1.00  0.00           H  
HETATM   45  H15 UNL     1       1.661   0.463  -1.574  1.00  0.00           H  
HETATM   46  H16 UNL     1       0.827  -0.745   0.506  1.00  0.00           H  
HETATM   47  H17 UNL     1       3.210  -0.357   1.809  1.00  0.00           H  
HETATM   48  H18 UNL     1       2.671   1.702   3.264  1.00  0.00           H  
HETATM   49  H19 UNL     1       2.666   2.211   1.483  1.00  0.00           H  
HETATM   50  H20 UNL     1       0.318   2.535   2.671  1.00  0.00           H  
HETATM   51  H21 UNL     1       0.734   2.220   0.249  1.00  0.00           H  
HETATM   52  H22 UNL     1      -0.978   0.755  -0.581  1.00  0.00           H  
HETATM   53  H23 UNL     1      -1.226  -0.064   0.956  1.00  0.00           H  
HETATM   54  H24 UNL     1      -1.617   2.934   0.185  1.00  0.00           H  
HETATM   55  H25 UNL     1      -3.389   2.992   1.766  1.00  0.00           H  
HETATM   56  H26 UNL     1      -2.567   0.011   2.381  1.00  0.00           H  
HETATM   57  H27 UNL     1      -3.128   1.222   3.614  1.00  0.00           H  
HETATM   58  H28 UNL     1      -5.283   1.380   2.369  1.00  0.00           H  
HETATM   59  H29 UNL     1      -4.904  -0.358   2.777  1.00  0.00           H  
HETATM   60  H30 UNL     1      -4.204   1.045   0.131  1.00  0.00           H  
HETATM   61  H31 UNL     1      -3.963  -0.687   0.493  1.00  0.00           H  
HETATM   62  H32 UNL     1      -8.246  -0.867  -0.573  1.00  0.00           H  
HETATM   63  H33 UNL     1      -7.362  -0.020  -3.391  1.00  0.00           H  
HETATM   64  H34 UNL     1      -8.064   1.044  -2.110  1.00  0.00           H  
HETATM   65  H35 UNL     1      -9.881  -0.355  -2.036  1.00  0.00           H  
HETATM   66  H36 UNL     1      -8.651  -2.531  -2.191  1.00  0.00           H  
HETATM   67  H37 UNL     1      -7.019  -2.400  -2.920  1.00  0.00           H  
HETATM   68  H38 UNL     1      -6.323  -3.672  -1.361  1.00  0.00           H  
CONECT    1    2   31   32   33
CONECT    2    3   34   35
CONECT    3    4   36   37
CONECT    4    5   38   39
CONECT    5    6   40   41
CONECT    6    7    8   42
CONECT    7   43
CONECT    8    9    9   44
CONECT    9   10   45
CONECT   10   11   16   46
CONECT   11   12   15   47
CONECT   12   13   48   49
CONECT   13   14   16   50
CONECT   14   15
CONECT   16   17   51
CONECT   17   18   52   53
CONECT   18   19   19   54
CONECT   19   20   55
CONECT   20   21   56   57
CONECT   21   22   58   59
CONECT   22   23   60   61
CONECT   23   24   24   25
CONECT   25   26
CONECT   26   27   29   62
CONECT   27   28   63   64
CONECT   28   65
CONECT   29   30   66   67
CONECT   30   68
END

HMDB0062663
     RDKit          3D
Prostaglandin H2 2-glyceryl Ester
 68 69  0  0  0  0  0  0  0  0999 V2000
    9.1820   -1.7323   -0.3849 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8200   -1.0538   -0.4205 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9632   -1.7873   -1.4285 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5920   -1.2027   -1.5480 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6276    0.2539   -1.9892 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1822    0.7131   -2.0677 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0692    2.0259   -2.4594 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5325    0.4991   -0.7355 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2157    0.3889   -0.6417 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4525    0.1792    0.5873 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2534    0.0946    1.8329 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2530    1.5732    2.2693 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7104    1.6202    2.2845 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4466    0.4713    3.0076 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3897   -0.3896    2.8431 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4573    1.3242    0.8402 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9567    0.8937    0.5471 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8407    2.0358    0.8115 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8265    2.0719    1.6902 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1430    0.9131    2.5253 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5960    0.5266    2.1961 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5955    0.2002    0.6972 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9822   -0.1908    0.2814 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9491   -0.2250    1.0836 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2270   -0.5319   -1.0389 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5318   -0.8984   -1.4238 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0256    0.0210   -2.5018 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3286   -0.3605   -2.8726 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5830   -2.3109   -1.9694 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1559   -3.2364   -1.0181 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4826   -2.1104   -1.3710 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1375   -2.6250    0.2896 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9716   -1.0583   -0.0067 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3856   -1.1406    0.6134 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9373    0.0099   -0.6309 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8745   -2.8274   -1.1132 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5169   -1.7668   -2.3898 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0826   -1.2967   -0.5700 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0418   -1.7823   -2.3121 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1664    0.8605   -1.2375 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1222    0.3442   -2.9747 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6875    0.0785   -2.8299 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7984    2.5392   -2.0064 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1069    0.4314    0.1586 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6610    0.4631   -1.5744 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8274   -0.7447    0.5059 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2100   -0.3565    1.8093 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6708    1.7016    3.2635 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6655    2.2106    1.4833 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3180    2.5354    2.6710 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7335    2.2203    0.2489 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9779    0.7549   -0.5806 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2257   -0.0644    0.9557 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6171    2.9342    0.1851 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3890    2.9924    1.7663 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5667    0.0113    2.3808 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1277    1.2220    3.6137 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2827    1.3798    2.3686 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9042   -0.3578    2.7772 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2039    1.0451    0.1313 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9630   -0.6866    0.4935 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2460   -0.8673   -0.5732 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3619   -0.0204   -3.3913 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0640    1.0437   -2.1098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8814   -0.3553   -2.0365 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6505   -2.5313   -2.1908 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0187   -2.4003   -2.9204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3234   -3.6718   -1.3607 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 13 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 23 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 26 29  1  0
 29 30  1  0
 16 10  1  0
 15 11  1  0
  1 31  1  0
  1 32  1  0
  1 33  1  0
  2 34  1  0
  2 35  1  0
  3 36  1  0
  3 37  1  0
  4 38  1  0
  4 39  1  0
  5 40  1  0
  5 41  1  0
  6 42  1  6
  7 43  1  0
  8 44  1  0
  9 45  1  0
 10 46  1  6
 11 47  1  6
 12 48  1  0
 12 49  1  0
 13 50  1  1
 16 51  1  6
 17 52  1  0
 17 53  1  0
 18 54  1  0
 19 55  1  0
 20 56  1  0
 20 57  1  0
 21 58  1  0
 21 59  1  0
 22 60  1  0
 22 61  1  0
 26 62  1  0
 27 63  1  0
 27 64  1  0
 28 65  1  0
 29 66  1  0
 29 67  1  0
 30 68  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
1,3-Dihydroxypropan-2-yl (5Z,9S,11R,13E,15S)-15-hydroxy-9,11-epidioxyprosta-5,13-dien-1-Oate	ChEBI
2-Glyceryl-prostaglandin H2	ChEBI
1,3-Dihydroxypropan-2-yl (5Z,9S,11R,13E,15S)-15-hydroxy-9,11-epidioxyprosta-5,13-dien-1-Oic acid	Generator

Chemical Formula

C₂₃H₃₈O₇

Average Molecular Weight

426.55

Monoisotopic Molecular Weight

426.261753564

IUPAC Name

1,3-dihydroxypropan-2-yl (5Z)-7-[(1R,4S,5R,6R)-6-[(1E,3S)-3-hydroxyoct-1-en-1-yl]-2,3-dioxabicyclo[2.2.1]heptan-5-yl]hept-5-enoate

Traditional Name

2-glyceryl-PGH2

CAS Registry Number

Not Available

SMILES

[H]\C(CCCC(=O)OC(CO)CO)=C(/[H])C[C@@]1([H])[C@]2([H])C[C@@]([H])(OO2)[C@]1([H])C(\[H])=C(/[H])[C@@]([H])(O)CCCCC

InChI Identifier

InChI=1S/C23H38O7/c1-2-3-6-9-17(26)12-13-20-19(21-14-22(20)30-29-21)10-7-4-5-8-11-23(27)28-18(15-24)16-25/h4,7,12-13,17-22,24-26H,2-3,5-6,8-11,14-16H2,1H3/b7-4-,13-12+/t17-,19+,20+,21-,22+/m0/s1

InChI Key

XWDRGTGPJCBPGC-PKBBWAGBSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as prostaglandins and related compounds. These are unsaturated carboxylic acids consisting of a 20 carbon skeleton that also contains a five member ring, and are based upon the fatty acid arachidonic acid.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Eicosanoids

Direct Parent

Prostaglandins and related compounds

Alternative Parents

Substituents

Prostaglandin skeleton
Fatty alcohol
2-acyl-sn-glycerol
Monoradylglycerol
Monoacylglycerol
Fatty acid ester
Glycerolipid
Ortho-dioxane
Ortho-dioxolane
Carboxylic acid ester
Dialkyl peroxide
Secondary alcohol
Carboxylic acid derivative
Oxacycle
Organoheterocyclic compound
Monocarboxylic acid or derivatives
Organic oxide
Organic oxygen compound
Carbonyl group
Hydrocarbon derivative
Primary alcohol
Organooxygen compound
Alcohol
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

secondary alcohol (CHEBI:85166 )
bridged compound (CHEBI:85166 )
olefinic compound (CHEBI:85166 )
prostaglandins H (CHEBI:85166 )
organic peroxide (CHEBI:85166 )
2-monoglyceride (CHEBI:85166 )
Prostaglandins (LMFA03010189 )

Ontology

Not Available

Not Available

Not Available

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	0.054 g/l	ALOGPS
LogP	3.40	ALOGPS

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	3.4	ALOGPS
logP	2.78	ChemAxon
logS	-3.9	ALOGPS
pKa (Strongest Acidic)	14.28	ChemAxon
pKa (Strongest Basic)	-1.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	105.45 Å²	ChemAxon
Rotatable Bond Count	16	ChemAxon
Refractivity	115.07 m³·mol⁻¹	ChemAxon
Polarizability	47.85 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	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]+	203.666	31661259
DarkChem	[M-H]-	207.58	31661259
DeepCCS	[M+H]+	192.604	30932474
DeepCCS	[M-H]-	190.951	30932474
DeepCCS	[M-2H]-	224.985	30932474
DeepCCS	[M+Na]+	198.76	30932474
AllCCS	[M+H]+	208.9	32859911
AllCCS	[M+H-H2O]+	206.8	32859911
AllCCS	[M+NH4]+	210.7	32859911
AllCCS	[M+Na]+	211.3	32859911
AllCCS	[M-H]-	205.1	32859911
AllCCS	[M+Na-2H]-	207.2	32859911
AllCCS	[M+HCOO]-	209.6	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Prostaglandin H2 2-glyceryl Ester	[H]\C(CCCC(=O)OC(CO)CO)=C(/[H])C[C@@]1([H])[C@]2([H])C[C@@]([H])(OO2)[C@]1([H])C(\[H])=C(/[H])[C@@]([H])(O)CCCCC	4201.8	Standard polar	33892256
Prostaglandin H2 2-glyceryl Ester	[H]\C(CCCC(=O)OC(CO)CO)=C(/[H])C[C@@]1([H])[C@]2([H])C[C@@]([H])(OO2)[C@]1([H])C(\[H])=C(/[H])[C@@]([H])(O)CCCCC	3066.4	Standard non polar	33892256
Prostaglandin H2 2-glyceryl Ester	[H]\C(CCCC(=O)OC(CO)CO)=C(/[H])C[C@@]1([H])[C@]2([H])C[C@@]([H])(OO2)[C@]1([H])C(\[H])=C(/[H])[C@@]([H])(O)CCCCC	3098.4	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Prostaglandin H2 2-glyceryl Ester,1TMS,isomer #1	CCCCC[C@H](O)/C=C/[C@H]1[C@H]2C[C@H](OO2)[C@@H]1C/C=C\CCCC(=O)OC(CO)CO[Si](C)(C)C	3129.6	Semi standard non polar	33892256
Prostaglandin H2 2-glyceryl Ester,1TMS,isomer #2	CCCCC[C@@H](/C=C/[C@H]1[C@H]2C[C@H](OO2)[C@@H]1C/C=C\CCCC(=O)OC(CO)CO)O[Si](C)(C)C	3099.8	Semi standard non polar	33892256
Prostaglandin H2 2-glyceryl Ester,2TMS,isomer #1	CCCCC[C@@H](/C=C/[C@H]1[C@H]2C[C@H](OO2)[C@@H]1C/C=C\CCCC(=O)OC(CO)CO[Si](C)(C)C)O[Si](C)(C)C	3105.4	Semi standard non polar	33892256
Prostaglandin H2 2-glyceryl Ester,2TMS,isomer #2	CCCCC[C@H](O)/C=C/[C@H]1[C@H]2C[C@H](OO2)[C@@H]1C/C=C\CCCC(=O)OC(CO[Si](C)(C)C)CO[Si](C)(C)C	3127.0	Semi standard non polar	33892256
Prostaglandin H2 2-glyceryl Ester,3TMS,isomer #1	CCCCC[C@@H](/C=C/[C@H]1[C@H]2C[C@H](OO2)[C@@H]1C/C=C\CCCC(=O)OC(CO[Si](C)(C)C)CO[Si](C)(C)C)O[Si](C)(C)C	3101.6	Semi standard non polar	33892256
Prostaglandin H2 2-glyceryl Ester,1TBDMS,isomer #1	CCCCC[C@H](O)/C=C/[C@H]1[C@H]2C[C@H](OO2)[C@@H]1C/C=C\CCCC(=O)OC(CO)CO[Si](C)(C)C(C)(C)C	3317.4	Semi standard non polar	33892256
Prostaglandin H2 2-glyceryl Ester,1TBDMS,isomer #2	CCCCC[C@@H](/C=C/[C@H]1[C@H]2C[C@H](OO2)[C@@H]1C/C=C\CCCC(=O)OC(CO)CO)O[Si](C)(C)C(C)(C)C	3306.7	Semi standard non polar	33892256
Prostaglandin H2 2-glyceryl Ester,2TBDMS,isomer #1	CCCCC[C@@H](/C=C/[C@H]1[C@H]2C[C@H](OO2)[C@@H]1C/C=C\CCCC(=O)OC(CO)CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3542.5	Semi standard non polar	33892256
Prostaglandin H2 2-glyceryl Ester,2TBDMS,isomer #2	CCCCC[C@H](O)/C=C/[C@H]1[C@H]2C[C@H](OO2)[C@@H]1C/C=C\CCCC(=O)OC(CO[Si](C)(C)C(C)(C)C)CO[Si](C)(C)C(C)(C)C	3535.9	Semi standard non polar	33892256
Prostaglandin H2 2-glyceryl Ester,3TBDMS,isomer #1	CCCCC[C@@H](/C=C/[C@H]1[C@H]2C[C@H](OO2)[C@@H]1C/C=C\CCCC(=O)OC(CO[Si](C)(C)C(C)(C)C)CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3759.4	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 - Prostaglandin H2 2-glyceryl Ester GC-MS (3 TMS) - 70eV, Positive	splash10-0gk9-6295213000-f5a5ab37447cef95eacc	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Prostaglandin H2 2-glyceryl Ester 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 - Prostaglandin H2 2-glyceryl Ester 10V, Positive-QTOF	splash10-0006-0000900000-a7b6ab3f50632d2b0302	2017-10-04	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Prostaglandin H2 2-glyceryl Ester 20V, Positive-QTOF	splash10-004o-0000900000-8f81a006abf4416a6c19	2017-10-04	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Prostaglandin H2 2-glyceryl Ester 40V, Positive-QTOF	splash10-00i6-0004900000-78319990ea836f29b8f2	2017-10-04	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Prostaglandin H2 2-glyceryl Ester 10V, Negative-QTOF	splash10-0a4i-9002100000-cdfc925aa56b6ead7ebf	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Prostaglandin H2 2-glyceryl Ester 20V, Negative-QTOF	splash10-0zfr-5009000000-5e643f88466bfba5fa8a	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Prostaglandin H2 2-glyceryl Ester 40V, Negative-QTOF	splash10-0f7k-0079000000-879ab21adfa61926ad4c	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Prostaglandin H2 2-glyceryl Ester 10V, Positive-QTOF	splash10-004i-0000900000-5aee52a8803fc54aa10d	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Prostaglandin H2 2-glyceryl Ester 20V, Positive-QTOF	splash10-0ui0-0009700000-e5c4ac42d72357fbf336	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Prostaglandin H2 2-glyceryl Ester 40V, Positive-QTOF	splash10-0zg0-0009400000-8e50f84ce6817d11d5e5	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Prostaglandin H2 2-glyceryl Ester 10V, Positive-QTOF	splash10-0006-0000900000-5e14ba638d737caacdb6	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Prostaglandin H2 2-glyceryl Ester 20V, Positive-QTOF	splash10-004l-0000900000-663ea5794e1fb3a9283b	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Prostaglandin H2 2-glyceryl Ester 40V, Positive-QTOF	splash10-00i0-0007900000-22b4c476a7d75f31fdb1	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Prostaglandin H2 2-glyceryl Ester 10V, Positive-QTOF	splash10-0002-0000900000-1739061e56a734cbd42a	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Prostaglandin H2 2-glyceryl Ester 20V, Positive-QTOF	splash10-0002-0000900000-1739061e56a734cbd42a	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Prostaglandin H2 2-glyceryl Ester 40V, Positive-QTOF	splash10-004p-0009300000-c085980c864ed35c8e0b	2021-09-25	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

24778491

PDB ID

Not Available

ChEBI ID

85166

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 ]
Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.

Showing metabocard for Prostaglandin H2 2-glyceryl Ester (HMDB0062663)

MOL for HMDB0062663 (Prostaglandin H2 2-glyceryl Ester)

3D MOL for HMDB0062663 (Prostaglandin H2 2-glyceryl Ester)

3D SDF for HMDB0062663 (Prostaglandin H2 2-glyceryl Ester)

3D-SDF for HMDB0062663 (Prostaglandin H2 2-glyceryl Ester)

PDB for HMDB0062663 (Prostaglandin H2 2-glyceryl Ester)

3D PDB for HMDB0062663 (Prostaglandin H2 2-glyceryl Ester)

SMILES for HMDB0062663 (Prostaglandin H2 2-glyceryl Ester)

INCHI for HMDB0062663 (Prostaglandin H2 2-glyceryl Ester)

Structure for HMDB0062663 (Prostaglandin H2 2-glyceryl Ester)

3D Structure for HMDB0062663 (Prostaglandin H2 2-glyceryl Ester)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra