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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2009-07-25 00:12:11 UTC

Update Date

2022-03-07 02:51:28 UTC

HMDB ID

HMDB0013043

Secondary Accession Numbers

HMDB0013044
HMDB13043
HMDB13044

Metabolite Identification

Common Name

Prostaglandin PGE2 1-glyceryl ester

Description

2-Arachidonoyl glycerol (2-AG) has been isolated from porcine brain,1 and has been characterized as the natural endocannabinoid ligand for the CB1 receptor.2 Incubation of 2-AG with COX-2 and specific prostaglandin H2 (PGH2) isomerases in cell cultures and isolated enzyme preparations results in prostaglandin glycerol ester formation.3 The biosynthesis of PGH, PGD, PGE, PGF, and TXA-2-glyceryl ester compounds have all been documented. The 2-glyceryl ester moiety equilibrates rapidly (within minutes) with the more stable 1-glyceryl ester, producing a 10:90 2:1-glyceryl ester mixture in typical aqueous media. While the stability and metabolism of these prostaglandin products has been investigated,4 little is known about their intrinsic biological activity.

Structure

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


  Mrv0541 02251208152D          

 30 30  0  0  1  0            999 V2000
   18.5654  -10.9026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7584  -11.0741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2064  -10.4610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3994  -10.6325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8474  -10.0194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0404  -10.1910    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.4883   -9.5778    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.7855  -10.9756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9785  -11.1471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7235  -11.9317    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.2085  -12.5992    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.0335  -12.5992    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.7235  -13.2666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9389  -13.0117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2714  -13.4966    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9389  -12.1867    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.2714  -11.7017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3577  -10.8812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6903  -10.3963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9366  -10.7319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2692  -10.2470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5155  -10.5825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8481  -10.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9343   -9.2771    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0943  -10.4332    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0081  -11.2537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2544  -11.5892    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.1682  -12.4097    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5870  -11.1043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6732  -10.2838    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  1  0  0  0
  6  8  1  0  0  0  0
  8  9  2  0  0  0  0
 10  9  1  1  0  0  0
 10 11  1  0  0  0  0
 10 16  1  0  0  0  0
 11 12  1  1  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  6  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  6  0  0  0
 27 29  1  0  0  0  0
 29 30  1  0  0  0  0
M  END

HMDB0013043
     RDKit          3D
Prostaglandin PGE2 1-glyceryl ester
 68 68  0  0  0  0  0  0  0  0999 V2000
   -6.7113   -3.8176   -1.5876 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9645   -2.3555   -1.8743 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6582   -1.6403   -2.0980 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7421   -1.7119   -0.9182 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3791   -1.0803    0.3264 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4418   -1.1649    1.4899 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.0506   -0.5811    2.5974 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1533   -0.4475    1.2483 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0656    0.6416    0.5212 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8420    1.4160    0.2276 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0568    2.8453    0.7413 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.2535    2.8763    1.4906 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9458    3.1409    1.6978 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2097    1.8703    1.9052 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5628    1.5724    2.7919 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5714    0.9273    0.7908 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5987    1.0392   -0.2199 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7472    2.4430   -0.5753 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8394    3.1052   -0.3573 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0383    2.5501    0.2580 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1612    2.6957   -0.7666 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4759    2.1865   -0.3270 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5298    0.7330   -0.0231 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5161    0.0575   -0.2225 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7068    0.2248    0.4630 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8923   -1.1095    0.7773 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8006   -2.0475   -0.3904 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.5919   -2.0577   -1.0480 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0053   -3.4798    0.1341 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0184   -4.3561   -0.9532 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6679   -4.3514   -1.5060 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0808   -4.2346   -2.4244 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1360   -3.8724   -0.6333 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5721   -1.9014   -1.0924 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5443   -2.3111   -2.8275 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1394   -2.0811   -2.9595 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8662   -0.5783   -2.3450 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8430   -1.0941   -1.1623 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4188   -2.7291   -0.7054 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7579   -0.0633    0.1128 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3041   -1.6952    0.4922 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2746   -2.2280    1.7504 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9308    0.3983    2.5168 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2588   -0.8488    1.7007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0309    0.9974    0.0931 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7216    1.4395   -0.8916 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2049    3.5609   -0.0652 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6651    3.7588    1.4274 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3239    3.4446    2.7188 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3020    3.9815    1.3817 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5998   -0.1091    1.1301 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2131    0.5035   -1.1399 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4166    0.5234    0.2499 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1427    2.9077   -1.0513 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8691    4.1720   -0.6584 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3833    3.1989    1.1387 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0225    1.5326    0.6029 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2851    3.7505   -1.0768 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8905    2.1480   -1.7141 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9360    2.7817    0.5044 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1871    2.3335   -1.1866 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1288   -1.4342    1.5581 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8633   -1.2289    1.3171 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6541   -1.8070   -1.0908 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6889   -2.1163   -2.0498 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9639   -3.4680    0.6880 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1723   -3.7184    0.8091 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6715   -4.0373   -1.6322 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
 11 13  1  0
 13 14  1  0
 14 15  2  0
 14 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
 27 29  1  0
 29 30  1  0
 16 10  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  1
  7 43  1  0
  8 44  1  0
  9 45  1  0
 10 46  1  6
 11 47  1  6
 12 48  1  0
 13 49  1  0
 13 50  1  0
 16 51  1  1
 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
 26 63  1  0
 27 64  1  6
 28 65  1  0
 29 66  1  0
 29 67  1  0
 30 68  1  0
M  END


  Mrv0541 02251208152D          

 30 30  0  0  1  0            999 V2000
   18.5654  -10.9026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7584  -11.0741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2064  -10.4610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3994  -10.6325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8474  -10.0194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0404  -10.1910    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.4883   -9.5778    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.7855  -10.9756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9785  -11.1471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7235  -11.9317    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.2085  -12.5992    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.0335  -12.5992    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.7235  -13.2666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9389  -13.0117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2714  -13.4966    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9389  -12.1867    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.2714  -11.7017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3577  -10.8812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6903  -10.3963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9366  -10.7319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2692  -10.2470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5155  -10.5825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8481  -10.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9343   -9.2771    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0943  -10.4332    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0081  -11.2537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2544  -11.5892    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.1682  -12.4097    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5870  -11.1043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6732  -10.2838    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  1  0  0  0
  6  8  1  0  0  0  0
  8  9  2  0  0  0  0
 10  9  1  1  0  0  0
 10 11  1  0  0  0  0
 10 16  1  0  0  0  0
 11 12  1  1  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  6  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  6  0  0  0
 27 29  1  0  0  0  0
 29 30  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0013043

> <DATABASE_NAME>
hmdb

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

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

> <INCHI_KEY>
RJXVYMMSQBYEHN-SDTVLRMPSA-N

> <FORMULA>
C23H38O7

> <MOLECULAR_WEIGHT>
426.5436

> <EXACT_MASS>
426.26175357

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
48.72393558459667

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2R)-2,3-dihydroxypropyl (5Z)-7-[(1R,2R,3S)-3-hydroxy-2-[(1E,3S)-3-hydroxyoct-1-en-1-yl]-5-oxocyclopentyl]hept-5-enoate

> <ALOGPS_LOGP>
2.30

> <JCHEM_LOGP>
2.050727238999999

> <ALOGPS_LOGS>
-3.46

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.661682562867313

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.582950662841487

> <JCHEM_PKA_STRONGEST_BASIC>
-1.6263154076356972

> <JCHEM_POLAR_SURFACE_AREA>
124.29

> <JCHEM_REFRACTIVITY>
116.45899999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
16

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.49e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-2,3-dihydroxypropyl (5Z)-7-[(1R,2R,3S)-3-hydroxy-2-[(1E,3S)-3-hydroxyoct-1-en-1-yl]-5-oxocyclopentyl]hept-5-enoate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0013043
     RDKit          3D
Prostaglandin PGE2 1-glyceryl ester
 68 68  0  0  0  0  0  0  0  0999 V2000
   -6.7113   -3.8176   -1.5876 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9645   -2.3555   -1.8743 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6582   -1.6403   -2.0980 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7421   -1.7119   -0.9182 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3791   -1.0803    0.3264 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4418   -1.1649    1.4899 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.0506   -0.5811    2.5974 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1533   -0.4475    1.2483 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0656    0.6416    0.5212 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8420    1.4160    0.2276 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0568    2.8453    0.7413 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.2535    2.8763    1.4906 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9458    3.1409    1.6978 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2097    1.8703    1.9052 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5628    1.5724    2.7919 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5714    0.9273    0.7908 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5987    1.0392   -0.2199 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7472    2.4430   -0.5753 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8394    3.1052   -0.3573 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0383    2.5501    0.2580 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1612    2.6957   -0.7666 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4759    2.1865   -0.3270 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5298    0.7330   -0.0231 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5161    0.0575   -0.2225 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7068    0.2248    0.4630 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8923   -1.1095    0.7773 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8006   -2.0475   -0.3904 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.5919   -2.0577   -1.0480 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0053   -3.4798    0.1341 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0184   -4.3561   -0.9532 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6679   -4.3514   -1.5060 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0808   -4.2346   -2.4244 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1360   -3.8724   -0.6333 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5721   -1.9014   -1.0924 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5443   -2.3111   -2.8275 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1394   -2.0811   -2.9595 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8662   -0.5783   -2.3450 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8430   -1.0941   -1.1623 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4188   -2.7291   -0.7054 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7579   -0.0633    0.1128 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3041   -1.6952    0.4922 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2746   -2.2280    1.7504 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9308    0.3983    2.5168 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2588   -0.8488    1.7007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0309    0.9974    0.0931 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7216    1.4395   -0.8916 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2049    3.5609   -0.0652 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6651    3.7588    1.4274 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3239    3.4446    2.7188 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3020    3.9815    1.3817 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5998   -0.1091    1.1301 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2131    0.5035   -1.1399 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4166    0.5234    0.2499 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1427    2.9077   -1.0513 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8691    4.1720   -0.6584 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3833    3.1989    1.1387 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0225    1.5326    0.6029 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2851    3.7505   -1.0768 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8905    2.1480   -1.7141 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9360    2.7817    0.5044 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1871    2.3335   -1.1866 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1288   -1.4342    1.5581 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8633   -1.2289    1.3171 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6541   -1.8070   -1.0908 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6889   -2.1163   -2.0498 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9639   -3.4680    0.6880 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1723   -3.7184    0.8091 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6715   -4.0373   -1.6322 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
 11 13  1  0
 13 14  1  0
 14 15  2  0
 14 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
 27 29  1  0
 29 30  1  0
 16 10  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  1
  7 43  1  0
  8 44  1  0
  9 45  1  0
 10 46  1  6
 11 47  1  6
 12 48  1  0
 13 49  1  0
 13 50  1  0
 16 51  1  1
 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
 26 63  1  0
 27 64  1  6
 28 65  1  0
 29 66  1  0
 29 67  1  0
 30 68  1  0
M  END

HEADER    PROTEIN                                 25-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   25-FEB-12         0                                  
HETATM    1  C   UNK     0      34.655 -20.352   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      33.149 -20.672   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      32.119 -19.527   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      30.612 -19.847   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      29.582 -18.703   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      28.075 -19.023   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      27.045 -17.879   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      27.600 -20.488   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      26.093 -20.808   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      25.617 -22.273   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      26.523 -23.519   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      28.063 -23.519   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0      25.617 -24.764   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      24.153 -24.289   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      22.907 -25.194   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0      24.153 -22.749   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      22.907 -21.843   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      23.068 -20.312   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      21.822 -19.406   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      20.415 -20.033   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      19.169 -19.128   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      17.762 -19.754   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      16.516 -18.849   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      16.677 -17.317   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0      15.109 -19.475   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0      14.948 -21.007   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      13.542 -21.633   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      13.381 -23.165   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0      12.296 -20.728   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      12.457 -19.196   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
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                                                       
CONECT   10    9   11   16                                                  
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14                                                       
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   10   14   17                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27   30                                                       
CONECT   30   29                                                            
MASTER        0    0    0    0    0    0    0    0   30    0   60    0
END

COMPND    HMDB0013043
HETATM    1  C1  UNL     1      -6.711  -3.818  -1.588  1.00  0.00           C  
HETATM    2  C2  UNL     1      -6.964  -2.356  -1.874  1.00  0.00           C  
HETATM    3  C3  UNL     1      -5.658  -1.640  -2.098  1.00  0.00           C  
HETATM    4  C4  UNL     1      -4.742  -1.712  -0.918  1.00  0.00           C  
HETATM    5  C5  UNL     1      -5.379  -1.080   0.326  1.00  0.00           C  
HETATM    6  C6  UNL     1      -4.442  -1.165   1.490  1.00  0.00           C  
HETATM    7  O1  UNL     1      -5.051  -0.581   2.597  1.00  0.00           O  
HETATM    8  C7  UNL     1      -3.153  -0.447   1.248  1.00  0.00           C  
HETATM    9  C8  UNL     1      -3.066   0.642   0.521  1.00  0.00           C  
HETATM   10  C9  UNL     1      -1.842   1.416   0.228  1.00  0.00           C  
HETATM   11  C10 UNL     1      -2.057   2.845   0.741  1.00  0.00           C  
HETATM   12  O2  UNL     1      -3.253   2.876   1.491  1.00  0.00           O  
HETATM   13  C11 UNL     1      -0.946   3.141   1.698  1.00  0.00           C  
HETATM   14  C12 UNL     1      -0.210   1.870   1.905  1.00  0.00           C  
HETATM   15  O3  UNL     1       0.563   1.572   2.792  1.00  0.00           O  
HETATM   16  C13 UNL     1      -0.571   0.927   0.791  1.00  0.00           C  
HETATM   17  C14 UNL     1       0.599   1.039  -0.220  1.00  0.00           C  
HETATM   18  C15 UNL     1       0.747   2.443  -0.575  1.00  0.00           C  
HETATM   19  C16 UNL     1       1.839   3.105  -0.357  1.00  0.00           C  
HETATM   20  C17 UNL     1       3.038   2.550   0.258  1.00  0.00           C  
HETATM   21  C18 UNL     1       4.161   2.696  -0.767  1.00  0.00           C  
HETATM   22  C19 UNL     1       5.476   2.187  -0.327  1.00  0.00           C  
HETATM   23  C20 UNL     1       5.530   0.733  -0.023  1.00  0.00           C  
HETATM   24  O4  UNL     1       4.516   0.058  -0.223  1.00  0.00           O  
HETATM   25  O5  UNL     1       6.707   0.225   0.463  1.00  0.00           O  
HETATM   26  C21 UNL     1       6.892  -1.109   0.777  1.00  0.00           C  
HETATM   27  C22 UNL     1       6.801  -2.047  -0.390  1.00  0.00           C  
HETATM   28  O6  UNL     1       5.592  -2.058  -1.048  1.00  0.00           O  
HETATM   29  C23 UNL     1       7.005  -3.480   0.134  1.00  0.00           C  
HETATM   30  O7  UNL     1       7.018  -4.356  -0.953  1.00  0.00           O  
HETATM   31  H1  UNL     1      -7.668  -4.351  -1.506  1.00  0.00           H  
HETATM   32  H2  UNL     1      -6.081  -4.235  -2.424  1.00  0.00           H  
HETATM   33  H3  UNL     1      -6.136  -3.872  -0.633  1.00  0.00           H  
HETATM   34  H4  UNL     1      -7.572  -1.901  -1.092  1.00  0.00           H  
HETATM   35  H5  UNL     1      -7.544  -2.311  -2.827  1.00  0.00           H  
HETATM   36  H6  UNL     1      -5.139  -2.081  -2.960  1.00  0.00           H  
HETATM   37  H7  UNL     1      -5.866  -0.578  -2.345  1.00  0.00           H  
HETATM   38  H8  UNL     1      -3.843  -1.094  -1.162  1.00  0.00           H  
HETATM   39  H9  UNL     1      -4.419  -2.729  -0.705  1.00  0.00           H  
HETATM   40  H10 UNL     1      -5.758  -0.063   0.113  1.00  0.00           H  
HETATM   41  H11 UNL     1      -6.304  -1.695   0.492  1.00  0.00           H  
HETATM   42  H12 UNL     1      -4.275  -2.228   1.750  1.00  0.00           H  
HETATM   43  H13 UNL     1      -4.931   0.398   2.517  1.00  0.00           H  
HETATM   44  H14 UNL     1      -2.259  -0.849   1.701  1.00  0.00           H  
HETATM   45  H15 UNL     1      -4.031   0.997   0.093  1.00  0.00           H  
HETATM   46  H16 UNL     1      -1.722   1.439  -0.892  1.00  0.00           H  
HETATM   47  H17 UNL     1      -2.205   3.561  -0.065  1.00  0.00           H  
HETATM   48  H18 UNL     1      -3.665   3.759   1.427  1.00  0.00           H  
HETATM   49  H19 UNL     1      -1.324   3.445   2.719  1.00  0.00           H  
HETATM   50  H20 UNL     1      -0.302   3.981   1.382  1.00  0.00           H  
HETATM   51  H21 UNL     1      -0.600  -0.109   1.130  1.00  0.00           H  
HETATM   52  H22 UNL     1       0.213   0.503  -1.140  1.00  0.00           H  
HETATM   53  H23 UNL     1       1.417   0.523   0.250  1.00  0.00           H  
HETATM   54  H24 UNL     1      -0.143   2.908  -1.051  1.00  0.00           H  
HETATM   55  H25 UNL     1       1.869   4.172  -0.658  1.00  0.00           H  
HETATM   56  H26 UNL     1       3.383   3.199   1.139  1.00  0.00           H  
HETATM   57  H27 UNL     1       3.023   1.533   0.603  1.00  0.00           H  
HETATM   58  H28 UNL     1       4.285   3.751  -1.077  1.00  0.00           H  
HETATM   59  H29 UNL     1       3.890   2.148  -1.714  1.00  0.00           H  
HETATM   60  H30 UNL     1       5.936   2.782   0.504  1.00  0.00           H  
HETATM   61  H31 UNL     1       6.187   2.333  -1.187  1.00  0.00           H  
HETATM   62  H32 UNL     1       6.129  -1.434   1.558  1.00  0.00           H  
HETATM   63  H33 UNL     1       7.863  -1.229   1.317  1.00  0.00           H  
HETATM   64  H34 UNL     1       7.654  -1.807  -1.091  1.00  0.00           H  
HETATM   65  H35 UNL     1       5.689  -2.116  -2.050  1.00  0.00           H  
HETATM   66  H36 UNL     1       7.964  -3.468   0.688  1.00  0.00           H  
HETATM   67  H37 UNL     1       6.172  -3.718   0.809  1.00  0.00           H  
HETATM   68  H38 UNL     1       7.672  -4.037  -1.632  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   13   47
CONECT   12   48
CONECT   13   14   49   50
CONECT   14   15   15   16
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   62   63
CONECT   27   28   29   64
CONECT   28   65
CONECT   29   30   66   67
CONECT   30   68
END

HMDB0013043
     RDKit          3D
Prostaglandin PGE2 1-glyceryl ester
 68 68  0  0  0  0  0  0  0  0999 V2000
   -6.7113   -3.8176   -1.5876 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9645   -2.3555   -1.8743 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6582   -1.6403   -2.0980 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7421   -1.7119   -0.9182 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3791   -1.0803    0.3264 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4418   -1.1649    1.4899 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.0506   -0.5811    2.5974 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1533   -0.4475    1.2483 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0656    0.6416    0.5212 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8420    1.4160    0.2276 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0568    2.8453    0.7413 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.2535    2.8763    1.4906 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9458    3.1409    1.6978 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2097    1.8703    1.9052 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5628    1.5724    2.7919 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5714    0.9273    0.7908 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5987    1.0392   -0.2199 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7472    2.4430   -0.5753 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8394    3.1052   -0.3573 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0383    2.5501    0.2580 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1612    2.6957   -0.7666 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4759    2.1865   -0.3270 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5298    0.7330   -0.0231 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5161    0.0575   -0.2225 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7068    0.2248    0.4630 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8923   -1.1095    0.7773 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8006   -2.0475   -0.3904 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.5919   -2.0577   -1.0480 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0053   -3.4798    0.1341 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0184   -4.3561   -0.9532 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6679   -4.3514   -1.5060 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0808   -4.2346   -2.4244 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1360   -3.8724   -0.6333 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5721   -1.9014   -1.0924 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5443   -2.3111   -2.8275 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1394   -2.0811   -2.9595 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8662   -0.5783   -2.3450 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8430   -1.0941   -1.1623 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4188   -2.7291   -0.7054 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7579   -0.0633    0.1128 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3041   -1.6952    0.4922 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2746   -2.2280    1.7504 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9308    0.3983    2.5168 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2588   -0.8488    1.7007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0309    0.9974    0.0931 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7216    1.4395   -0.8916 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2049    3.5609   -0.0652 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6651    3.7588    1.4274 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3239    3.4446    2.7188 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3020    3.9815    1.3817 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5998   -0.1091    1.1301 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2131    0.5035   -1.1399 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4166    0.5234    0.2499 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1427    2.9077   -1.0513 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8691    4.1720   -0.6584 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3833    3.1989    1.1387 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0225    1.5326    0.6029 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2851    3.7505   -1.0768 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8905    2.1480   -1.7141 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9360    2.7817    0.5044 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1871    2.3335   -1.1866 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1288   -1.4342    1.5581 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8633   -1.2289    1.3171 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6541   -1.8070   -1.0908 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6889   -2.1163   -2.0498 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9639   -3.4680    0.6880 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1723   -3.7184    0.8091 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6715   -4.0373   -1.6322 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
 11 13  1  0
 13 14  1  0
 14 15  2  0
 14 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
 27 29  1  0
 29 30  1  0
 16 10  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  1
  7 43  1  0
  8 44  1  0
  9 45  1  0
 10 46  1  6
 11 47  1  6
 12 48  1  0
 13 49  1  0
 13 50  1  0
 16 51  1  1
 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
 26 63  1  0
 27 64  1  6
 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-(9,15-dioxo-11alpha-Hydroxy-(5Z,13E)-prostadienoyl)-glycerol	HMDB
1-PGE(,2)-g	HMDB
Prostaglandin pge(,2) 1-glycerol	HMDB
(2R)-2,3-Dihydroxypropyl (5Z)-7-[(1R,2R,3S)-3-hydroxy-2-[(1E,3S)-3-hydroxyoct-1-en-1-yl]-5-oxocyclopentyl]hept-5-enoic acid	Generator

Chemical Formula

C₂₃H₃₈O₇

Average Molecular Weight

426.5436

Monoisotopic Molecular Weight

426.26175357

IUPAC Name

(2R)-2,3-dihydroxypropyl (5Z)-7-[(1R,2R,3S)-3-hydroxy-2-[(1E,3S)-3-hydroxyoct-1-en-1-yl]-5-oxocyclopentyl]hept-5-enoate

Traditional Name

(2R)-2,3-dihydroxypropyl (5Z)-7-[(1R,2R,3S)-3-hydroxy-2-[(1E,3S)-3-hydroxyoct-1-en-1-yl]-5-oxocyclopentyl]hept-5-enoate

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

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

InChI Key

RJXVYMMSQBYEHN-SDTVLRMPSA-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
1-acyl-sn-glycerol
Monoradylglycerol
Monoacylglycerol
Glycerolipid
Fatty acid ester
Cyclopentanol
Cyclic alcohol
Carboxylic acid ester
Cyclic ketone
Secondary alcohol
Ketone
Carboxylic acid derivative
Monocarboxylic acid or derivatives
Alcohol
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Carbonyl group
Primary alcohol
Organooxygen compound
Aliphatic homomonocyclic compound

Molecular Framework

Aliphatic homomonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cytoplasm (HMDB: HMDB0013043)
Cell membrane (HMDB: HMDB0013043)

Biofluid or Excreta

Urine (HMDB: HMDB0013043)

Cellular substructure

Extracellular (HMDB: HMDB0013043)
Membrane (HMDB: HMDB0013043)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0013043)

Source

Endogenous

Endogenous (HMDB: HMDB0013043)

Animal

Animal (HMDB: HMDB0013043)

Exogenous

Food

Food (HMDB: HMDB0013043)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid peroxidation (HMDB: HMDB0013043)

Biochemical process

Fatty acid metabolism (HMDB: HMDB0013043)

Cellular process

Cell signaling (HMDB: HMDB0013043)

Multicellular process

Inflammatory response (HMDB: HMDB0013043)

Biochemical pathway

Lipid metabolism pathway (HMDB: HMDB0013043)

Role

Biological role

Membrane stabilizer (HMDB: HMDB0013043)

Nutrient

Nutrient (HMDB: HMDB0013043)

Modulator

Immunomodulator (HMDB: HMDB0013043)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0013043)

Emulsifier (HMDB: HMDB0013043)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.15 g/L	ALOGPS
logP	2.3	ALOGPS
logP	2.05	ChemAxon
logS	-3.5	ALOGPS
pKa (Strongest Acidic)	13.58	ChemAxon
pKa (Strongest Basic)	-1.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	124.29 Å²	ChemAxon
Rotatable Bond Count	16	ChemAxon
Refractivity	116.46 m³·mol⁻¹	ChemAxon
Polarizability	48.72 Å³	ChemAxon
Number of Rings	1	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]+	204.156	31661259
DarkChem	[M-H]-	207.299	31661259
DeepCCS	[M+H]+	203.13	30932474
DeepCCS	[M-H]-	200.734	30932474
DeepCCS	[M-2H]-	233.617	30932474
DeepCCS	[M+Na]+	209.042	30932474
AllCCS	[M+H]+	209.4	32859911
AllCCS	[M+H-H2O]+	207.3	32859911
AllCCS	[M+NH4]+	211.3	32859911
AllCCS	[M+Na]+	211.8	32859911
AllCCS	[M-H]-	204.9	32859911
AllCCS	[M+Na-2H]-	207.1	32859911
AllCCS	[M+HCOO]-	209.5	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Prostaglandin PGE2 1-glyceryl ester	CCCCC[C@H](O)\C=C\[C@H]1[C@@H](O)CC(=O)[C@@H]1C\C=C/CCCC(=O)OC[C@H](O)CO	4284.8	Standard polar	33892256
Prostaglandin PGE2 1-glyceryl ester	CCCCC[C@H](O)\C=C\[C@H]1[C@@H](O)CC(=O)[C@@H]1C\C=C/CCCC(=O)OC[C@H](O)CO	3097.0	Standard non polar	33892256
Prostaglandin PGE2 1-glyceryl ester	CCCCC[C@H](O)\C=C\[C@H]1[C@@H](O)CC(=O)[C@@H]1C\C=C/CCCC(=O)OC[C@H](O)CO	3423.1	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Prostaglandin PGE2 1-glyceryl ester,1TMS,isomer #1	CCCCC[C@@H](/C=C/[C@H]1[C@@H](O)CC(=O)[C@@H]1C/C=C\CCCC(=O)OC[C@H](O)CO)O[Si](C)(C)C	3300.9	Semi standard non polar	33892256
Prostaglandin PGE2 1-glyceryl ester,1TMS,isomer #2	CCCCC[C@H](O)/C=C/[C@H]1[C@@H](O[Si](C)(C)C)CC(=O)[C@@H]1C/C=C\CCCC(=O)OC[C@H](O)CO	3226.8	Semi standard non polar	33892256
Prostaglandin PGE2 1-glyceryl ester,1TMS,isomer #3	CCCCC[C@H](O)/C=C/[C@H]1[C@@H](O)CC(=O)[C@@H]1C/C=C\CCCC(=O)OC[C@@H](CO)O[Si](C)(C)C	3293.1	Semi standard non polar	33892256
Prostaglandin PGE2 1-glyceryl ester,1TMS,isomer #4	CCCCC[C@H](O)/C=C/[C@H]1[C@@H](O)CC(=O)[C@@H]1C/C=C\CCCC(=O)OC[C@H](O)CO[Si](C)(C)C	3288.3	Semi standard non polar	33892256
Prostaglandin PGE2 1-glyceryl ester,1TMS,isomer #5	CCCCC[C@H](O)/C=C/[C@@H]1C(C/C=C\CCCC(=O)OC[C@H](O)CO)=C(O[Si](C)(C)C)C[C@@H]1O	3251.5	Semi standard non polar	33892256
Prostaglandin PGE2 1-glyceryl ester,1TMS,isomer #6	CCCCC[C@H](O)/C=C/[C@H]1[C@@H](O)C=C(O[Si](C)(C)C)[C@@H]1C/C=C\CCCC(=O)OC[C@H](O)CO	3203.1	Semi standard non polar	33892256
Prostaglandin PGE2 1-glyceryl ester,2TMS,isomer #1	CCCCC[C@@H](/C=C/[C@H]1[C@@H](O[Si](C)(C)C)CC(=O)[C@@H]1C/C=C\CCCC(=O)OC[C@H](O)CO)O[Si](C)(C)C	3170.5	Semi standard non polar	33892256
Prostaglandin PGE2 1-glyceryl ester,2TMS,isomer #10	CCCCC[C@H](O)/C=C/[C@H]1[C@@H](O)CC(=O)[C@@H]1C/C=C\CCCC(=O)OC[C@@H](CO[Si](C)(C)C)O[Si](C)(C)C	3274.0	Semi standard non polar	33892256
Prostaglandin PGE2 1-glyceryl ester,2TMS,isomer #11	CCCCC[C@H](O)/C=C/[C@@H]1C(C/C=C\CCCC(=O)OC[C@@H](CO)O[Si](C)(C)C)=C(O[Si](C)(C)C)C[C@@H]1O	3256.4	Semi standard non polar	33892256
Prostaglandin PGE2 1-glyceryl ester,2TMS,isomer #12	CCCCC[C@H](O)/C=C/[C@H]1[C@@H](O)C=C(O[Si](C)(C)C)[C@@H]1C/C=C\CCCC(=O)OC[C@@H](CO)O[Si](C)(C)C	3203.8	Semi standard non polar	33892256
Prostaglandin PGE2 1-glyceryl ester,2TMS,isomer #13	CCCCC[C@H](O)/C=C/[C@@H]1C(C/C=C\CCCC(=O)OC[C@H](O)CO[Si](C)(C)C)=C(O[Si](C)(C)C)C[C@@H]1O	3250.7	Semi standard non polar	33892256
Prostaglandin PGE2 1-glyceryl ester,2TMS,isomer #14	CCCCC[C@H](O)/C=C/[C@H]1[C@@H](O)C=C(O[Si](C)(C)C)[C@@H]1C/C=C\CCCC(=O)OC[C@H](O)CO[Si](C)(C)C	3198.8	Semi standard non polar	33892256
Prostaglandin PGE2 1-glyceryl ester,2TMS,isomer #2	CCCCC[C@@H](/C=C/[C@H]1[C@@H](O)CC(=O)[C@@H]1C/C=C\CCCC(=O)OC[C@@H](CO)O[Si](C)(C)C)O[Si](C)(C)C	3264.2	Semi standard non polar	33892256
Prostaglandin PGE2 1-glyceryl ester,2TMS,isomer #3	CCCCC[C@@H](/C=C/[C@H]1[C@@H](O)CC(=O)[C@@H]1C/C=C\CCCC(=O)OC[C@H](O)CO[Si](C)(C)C)O[Si](C)(C)C	3262.2	Semi standard non polar	33892256
Prostaglandin PGE2 1-glyceryl ester,2TMS,isomer #4	CCCCC[C@@H](/C=C/[C@@H]1C(C/C=C\CCCC(=O)OC[C@H](O)CO)=C(O[Si](C)(C)C)C[C@@H]1O)O[Si](C)(C)C	3252.5	Semi standard non polar	33892256
Prostaglandin PGE2 1-glyceryl ester,2TMS,isomer #5	CCCCC[C@@H](/C=C/[C@H]1[C@@H](O)C=C(O[Si](C)(C)C)[C@@H]1C/C=C\CCCC(=O)OC[C@H](O)CO)O[Si](C)(C)C	3178.5	Semi standard non polar	33892256
Prostaglandin PGE2 1-glyceryl ester,2TMS,isomer #6	CCCCC[C@H](O)/C=C/[C@H]1[C@@H](O[Si](C)(C)C)CC(=O)[C@@H]1C/C=C\CCCC(=O)OC[C@@H](CO)O[Si](C)(C)C	3214.0	Semi standard non polar	33892256
Prostaglandin PGE2 1-glyceryl ester,2TMS,isomer #7	CCCCC[C@H](O)/C=C/[C@H]1[C@@H](O[Si](C)(C)C)CC(=O)[C@@H]1C/C=C\CCCC(=O)OC[C@H](O)CO[Si](C)(C)C	3203.0	Semi standard non polar	33892256
Prostaglandin PGE2 1-glyceryl ester,2TMS,isomer #8	CCCCC[C@H](O)/C=C/[C@@H]1C(C/C=C\CCCC(=O)OC[C@H](O)CO)=C(O[Si](C)(C)C)C[C@@H]1O[Si](C)(C)C	3223.6	Semi standard non polar	33892256
Prostaglandin PGE2 1-glyceryl ester,2TMS,isomer #9	CCCCC[C@H](O)/C=C/[C@H]1[C@@H](O[Si](C)(C)C)C=C(O[Si](C)(C)C)[C@@H]1C/C=C\CCCC(=O)OC[C@H](O)CO	3212.5	Semi standard non polar	33892256
Prostaglandin PGE2 1-glyceryl ester,3TMS,isomer #1	CCCCC[C@@H](/C=C/[C@H]1[C@@H](O[Si](C)(C)C)CC(=O)[C@@H]1C/C=C\CCCC(=O)OC[C@@H](CO)O[Si](C)(C)C)O[Si](C)(C)C	3176.8	Semi standard non polar	33892256
Prostaglandin PGE2 1-glyceryl ester,3TMS,isomer #10	CCCCC[C@H](O)/C=C/[C@H]1[C@@H](O[Si](C)(C)C)CC(=O)[C@@H]1C/C=C\CCCC(=O)OC[C@@H](CO[Si](C)(C)C)O[Si](C)(C)C	3198.0	Semi standard non polar	33892256
Prostaglandin PGE2 1-glyceryl ester,3TMS,isomer #11	CCCCC[C@H](O)/C=C/[C@@H]1C(C/C=C\CCCC(=O)OC[C@@H](CO)O[Si](C)(C)C)=C(O[Si](C)(C)C)C[C@@H]1O[Si](C)(C)C	3215.3	Semi standard non polar	33892256
Prostaglandin PGE2 1-glyceryl ester,3TMS,isomer #12	CCCCC[C@H](O)/C=C/[C@H]1[C@@H](O[Si](C)(C)C)C=C(O[Si](C)(C)C)[C@@H]1C/C=C\CCCC(=O)OC[C@@H](CO)O[Si](C)(C)C	3200.9	Semi standard non polar	33892256
Prostaglandin PGE2 1-glyceryl ester,3TMS,isomer #13	CCCCC[C@H](O)/C=C/[C@@H]1C(C/C=C\CCCC(=O)OC[C@H](O)CO[Si](C)(C)C)=C(O[Si](C)(C)C)C[C@@H]1O[Si](C)(C)C	3213.5	Semi standard non polar	33892256
Prostaglandin PGE2 1-glyceryl ester,3TMS,isomer #14	CCCCC[C@H](O)/C=C/[C@H]1[C@@H](O[Si](C)(C)C)C=C(O[Si](C)(C)C)[C@@H]1C/C=C\CCCC(=O)OC[C@H](O)CO[Si](C)(C)C	3199.1	Semi standard non polar	33892256
Prostaglandin PGE2 1-glyceryl ester,3TMS,isomer #15	CCCCC[C@H](O)/C=C/[C@@H]1C(C/C=C\CCCC(=O)OC[C@@H](CO[Si](C)(C)C)O[Si](C)(C)C)=C(O[Si](C)(C)C)C[C@@H]1O	3259.9	Semi standard non polar	33892256
Prostaglandin PGE2 1-glyceryl ester,3TMS,isomer #16	CCCCC[C@H](O)/C=C/[C@H]1[C@@H](O)C=C(O[Si](C)(C)C)[C@@H]1C/C=C\CCCC(=O)OC[C@@H](CO[Si](C)(C)C)O[Si](C)(C)C	3219.5	Semi standard non polar	33892256
Prostaglandin PGE2 1-glyceryl ester,3TMS,isomer #2	CCCCC[C@@H](/C=C/[C@H]1[C@@H](O[Si](C)(C)C)CC(=O)[C@@H]1C/C=C\CCCC(=O)OC[C@H](O)CO[Si](C)(C)C)O[Si](C)(C)C	3179.9	Semi standard non polar	33892256
Prostaglandin PGE2 1-glyceryl ester,3TMS,isomer #3	CCCCC[C@@H](/C=C/[C@@H]1C(C/C=C\CCCC(=O)OC[C@H](O)CO)=C(O[Si](C)(C)C)C[C@@H]1O[Si](C)(C)C)O[Si](C)(C)C	3182.7	Semi standard non polar	33892256
Prostaglandin PGE2 1-glyceryl ester,3TMS,isomer #4	CCCCC[C@@H](/C=C/[C@H]1[C@@H](O[Si](C)(C)C)C=C(O[Si](C)(C)C)[C@@H]1C/C=C\CCCC(=O)OC[C@H](O)CO)O[Si](C)(C)C	3163.1	Semi standard non polar	33892256
Prostaglandin PGE2 1-glyceryl ester,3TMS,isomer #5	CCCCC[C@@H](/C=C/[C@H]1[C@@H](O)CC(=O)[C@@H]1C/C=C\CCCC(=O)OC[C@@H](CO[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C	3250.3	Semi standard non polar	33892256
Prostaglandin PGE2 1-glyceryl ester,3TMS,isomer #6	CCCCC[C@@H](/C=C/[C@@H]1C(C/C=C\CCCC(=O)OC[C@@H](CO)O[Si](C)(C)C)=C(O[Si](C)(C)C)C[C@@H]1O)O[Si](C)(C)C	3258.1	Semi standard non polar	33892256
Prostaglandin PGE2 1-glyceryl ester,3TMS,isomer #7	CCCCC[C@@H](/C=C/[C@H]1[C@@H](O)C=C(O[Si](C)(C)C)[C@@H]1C/C=C\CCCC(=O)OC[C@@H](CO)O[Si](C)(C)C)O[Si](C)(C)C	3188.7	Semi standard non polar	33892256
Prostaglandin PGE2 1-glyceryl ester,3TMS,isomer #8	CCCCC[C@@H](/C=C/[C@@H]1C(C/C=C\CCCC(=O)OC[C@H](O)CO[Si](C)(C)C)=C(O[Si](C)(C)C)C[C@@H]1O)O[Si](C)(C)C	3262.8	Semi standard non polar	33892256
Prostaglandin PGE2 1-glyceryl ester,3TMS,isomer #9	CCCCC[C@@H](/C=C/[C@H]1[C@@H](O)C=C(O[Si](C)(C)C)[C@@H]1C/C=C\CCCC(=O)OC[C@H](O)CO[Si](C)(C)C)O[Si](C)(C)C	3191.7	Semi standard non polar	33892256
Prostaglandin PGE2 1-glyceryl ester,4TMS,isomer #1	CCCCC[C@@H](/C=C/[C@H]1[C@@H](O[Si](C)(C)C)CC(=O)[C@@H]1C/C=C\CCCC(=O)OC[C@@H](CO[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C	3196.4	Semi standard non polar	33892256
Prostaglandin PGE2 1-glyceryl ester,4TMS,isomer #2	CCCCC[C@@H](/C=C/[C@@H]1C(C/C=C\CCCC(=O)OC[C@@H](CO)O[Si](C)(C)C)=C(O[Si](C)(C)C)C[C@@H]1O[Si](C)(C)C)O[Si](C)(C)C	3215.8	Semi standard non polar	33892256
Prostaglandin PGE2 1-glyceryl ester,4TMS,isomer #3	CCCCC[C@@H](/C=C/[C@H]1[C@@H](O[Si](C)(C)C)C=C(O[Si](C)(C)C)[C@@H]1C/C=C\CCCC(=O)OC[C@@H](CO)O[Si](C)(C)C)O[Si](C)(C)C	3194.3	Semi standard non polar	33892256
Prostaglandin PGE2 1-glyceryl ester,4TMS,isomer #4	CCCCC[C@@H](/C=C/[C@@H]1C(C/C=C\CCCC(=O)OC[C@H](O)CO[Si](C)(C)C)=C(O[Si](C)(C)C)C[C@@H]1O[Si](C)(C)C)O[Si](C)(C)C	3201.6	Semi standard non polar	33892256
Prostaglandin PGE2 1-glyceryl ester,4TMS,isomer #5	CCCCC[C@@H](/C=C/[C@H]1[C@@H](O[Si](C)(C)C)C=C(O[Si](C)(C)C)[C@@H]1C/C=C\CCCC(=O)OC[C@H](O)CO[Si](C)(C)C)O[Si](C)(C)C	3181.8	Semi standard non polar	33892256
Prostaglandin PGE2 1-glyceryl ester,4TMS,isomer #6	CCCCC[C@@H](/C=C/[C@@H]1C(C/C=C\CCCC(=O)OC[C@@H](CO[Si](C)(C)C)O[Si](C)(C)C)=C(O[Si](C)(C)C)C[C@@H]1O)O[Si](C)(C)C	3254.6	Semi standard non polar	33892256
Prostaglandin PGE2 1-glyceryl ester,4TMS,isomer #7	CCCCC[C@@H](/C=C/[C@H]1[C@@H](O)C=C(O[Si](C)(C)C)[C@@H]1C/C=C\CCCC(=O)OC[C@@H](CO[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C	3213.7	Semi standard non polar	33892256
Prostaglandin PGE2 1-glyceryl ester,4TMS,isomer #8	CCCCC[C@H](O)/C=C/[C@@H]1C(C/C=C\CCCC(=O)OC[C@@H](CO[Si](C)(C)C)O[Si](C)(C)C)=C(O[Si](C)(C)C)C[C@@H]1O[Si](C)(C)C	3226.2	Semi standard non polar	33892256
Prostaglandin PGE2 1-glyceryl ester,4TMS,isomer #9	CCCCC[C@H](O)/C=C/[C@H]1[C@@H](O[Si](C)(C)C)C=C(O[Si](C)(C)C)[C@@H]1C/C=C\CCCC(=O)OC[C@@H](CO[Si](C)(C)C)O[Si](C)(C)C	3215.6	Semi standard non polar	33892256
Prostaglandin PGE2 1-glyceryl ester,5TMS,isomer #1	CCCCC[C@@H](/C=C/[C@@H]1C(C/C=C\CCCC(=O)OC[C@@H](CO[Si](C)(C)C)O[Si](C)(C)C)=C(O[Si](C)(C)C)C[C@@H]1O[Si](C)(C)C)O[Si](C)(C)C	3247.4	Semi standard non polar	33892256
Prostaglandin PGE2 1-glyceryl ester,5TMS,isomer #1	CCCCC[C@@H](/C=C/[C@@H]1C(C/C=C\CCCC(=O)OC[C@@H](CO[Si](C)(C)C)O[Si](C)(C)C)=C(O[Si](C)(C)C)C[C@@H]1O[Si](C)(C)C)O[Si](C)(C)C	3197.7	Standard non polar	33892256
Prostaglandin PGE2 1-glyceryl ester,5TMS,isomer #1	CCCCC[C@@H](/C=C/[C@@H]1C(C/C=C\CCCC(=O)OC[C@@H](CO[Si](C)(C)C)O[Si](C)(C)C)=C(O[Si](C)(C)C)C[C@@H]1O[Si](C)(C)C)O[Si](C)(C)C	3372.0	Standard polar	33892256
Prostaglandin PGE2 1-glyceryl ester,5TMS,isomer #2	CCCCC[C@@H](/C=C/[C@H]1[C@@H](O[Si](C)(C)C)C=C(O[Si](C)(C)C)[C@@H]1C/C=C\CCCC(=O)OC[C@@H](CO[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C	3228.3	Semi standard non polar	33892256
Prostaglandin PGE2 1-glyceryl ester,5TMS,isomer #2	CCCCC[C@@H](/C=C/[C@H]1[C@@H](O[Si](C)(C)C)C=C(O[Si](C)(C)C)[C@@H]1C/C=C\CCCC(=O)OC[C@@H](CO[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C	2977.1	Standard non polar	33892256
Prostaglandin PGE2 1-glyceryl ester,5TMS,isomer #2	CCCCC[C@@H](/C=C/[C@H]1[C@@H](O[Si](C)(C)C)C=C(O[Si](C)(C)C)[C@@H]1C/C=C\CCCC(=O)OC[C@@H](CO[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C	3442.8	Standard polar	33892256
Prostaglandin PGE2 1-glyceryl ester,1TBDMS,isomer #1	CCCCC[C@@H](/C=C/[C@H]1[C@@H](O)CC(=O)[C@@H]1C/C=C\CCCC(=O)OC[C@H](O)CO)O[Si](C)(C)C(C)(C)C	3533.6	Semi standard non polar	33892256
Prostaglandin PGE2 1-glyceryl ester,1TBDMS,isomer #2	CCCCC[C@H](O)/C=C/[C@H]1[C@@H](O[Si](C)(C)C(C)(C)C)CC(=O)[C@@H]1C/C=C\CCCC(=O)OC[C@H](O)CO	3434.0	Semi standard non polar	33892256
Prostaglandin PGE2 1-glyceryl ester,1TBDMS,isomer #3	CCCCC[C@H](O)/C=C/[C@H]1[C@@H](O)CC(=O)[C@@H]1C/C=C\CCCC(=O)OC[C@@H](CO)O[Si](C)(C)C(C)(C)C	3519.7	Semi standard non polar	33892256
Prostaglandin PGE2 1-glyceryl ester,1TBDMS,isomer #4	CCCCC[C@H](O)/C=C/[C@H]1[C@@H](O)CC(=O)[C@@H]1C/C=C\CCCC(=O)OC[C@H](O)CO[Si](C)(C)C(C)(C)C	3528.9	Semi standard non polar	33892256
Prostaglandin PGE2 1-glyceryl ester,1TBDMS,isomer #5	CCCCC[C@H](O)/C=C/[C@@H]1C(C/C=C\CCCC(=O)OC[C@H](O)CO)=C(O[Si](C)(C)C(C)(C)C)C[C@@H]1O	3509.4	Semi standard non polar	33892256
Prostaglandin PGE2 1-glyceryl ester,1TBDMS,isomer #6	CCCCC[C@H](O)/C=C/[C@H]1[C@@H](O)C=C(O[Si](C)(C)C(C)(C)C)[C@@H]1C/C=C\CCCC(=O)OC[C@H](O)CO	3428.8	Semi standard non polar	33892256
Prostaglandin PGE2 1-glyceryl ester,2TBDMS,isomer #1	CCCCC[C@@H](/C=C/[C@H]1[C@@H](O[Si](C)(C)C(C)(C)C)CC(=O)[C@@H]1C/C=C\CCCC(=O)OC[C@H](O)CO)O[Si](C)(C)C(C)(C)C	3652.6	Semi standard non polar	33892256
Prostaglandin PGE2 1-glyceryl ester,2TBDMS,isomer #10	CCCCC[C@H](O)/C=C/[C@H]1[C@@H](O)CC(=O)[C@@H]1C/C=C\CCCC(=O)OC[C@@H](CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3742.5	Semi standard non polar	33892256
Prostaglandin PGE2 1-glyceryl ester,2TBDMS,isomer #11	CCCCC[C@H](O)/C=C/[C@@H]1C(C/C=C\CCCC(=O)OC[C@@H](CO)O[Si](C)(C)C(C)(C)C)=C(O[Si](C)(C)C(C)(C)C)C[C@@H]1O	3713.7	Semi standard non polar	33892256
Prostaglandin PGE2 1-glyceryl ester,2TBDMS,isomer #12	CCCCC[C@H](O)/C=C/[C@H]1[C@@H](O)C=C(O[Si](C)(C)C(C)(C)C)[C@@H]1C/C=C\CCCC(=O)OC[C@@H](CO)O[Si](C)(C)C(C)(C)C	3648.6	Semi standard non polar	33892256
Prostaglandin PGE2 1-glyceryl ester,2TBDMS,isomer #13	CCCCC[C@H](O)/C=C/[C@@H]1C(C/C=C\CCCC(=O)OC[C@H](O)CO[Si](C)(C)C(C)(C)C)=C(O[Si](C)(C)C(C)(C)C)C[C@@H]1O	3722.7	Semi standard non polar	33892256
Prostaglandin PGE2 1-glyceryl ester,2TBDMS,isomer #14	CCCCC[C@H](O)/C=C/[C@H]1[C@@H](O)C=C(O[Si](C)(C)C(C)(C)C)[C@@H]1C/C=C\CCCC(=O)OC[C@H](O)CO[Si](C)(C)C(C)(C)C	3662.7	Semi standard non polar	33892256
Prostaglandin PGE2 1-glyceryl ester,2TBDMS,isomer #2	CCCCC[C@@H](/C=C/[C@H]1[C@@H](O)CC(=O)[C@@H]1C/C=C\CCCC(=O)OC[C@@H](CO)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3742.7	Semi standard non polar	33892256
Prostaglandin PGE2 1-glyceryl ester,2TBDMS,isomer #3	CCCCC[C@@H](/C=C/[C@H]1[C@@H](O)CC(=O)[C@@H]1C/C=C\CCCC(=O)OC[C@H](O)CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3746.3	Semi standard non polar	33892256
Prostaglandin PGE2 1-glyceryl ester,2TBDMS,isomer #4	CCCCC[C@@H](/C=C/[C@@H]1C(C/C=C\CCCC(=O)OC[C@H](O)CO)=C(O[Si](C)(C)C(C)(C)C)C[C@@H]1O)O[Si](C)(C)C(C)(C)C	3734.4	Semi standard non polar	33892256
Prostaglandin PGE2 1-glyceryl ester,2TBDMS,isomer #5	CCCCC[C@@H](/C=C/[C@H]1[C@@H](O)C=C(O[Si](C)(C)C(C)(C)C)[C@@H]1C/C=C\CCCC(=O)OC[C@H](O)CO)O[Si](C)(C)C(C)(C)C	3653.3	Semi standard non polar	33892256
Prostaglandin PGE2 1-glyceryl ester,2TBDMS,isomer #6	CCCCC[C@H](O)/C=C/[C@H]1[C@@H](O[Si](C)(C)C(C)(C)C)CC(=O)[C@@H]1C/C=C\CCCC(=O)OC[C@@H](CO)O[Si](C)(C)C(C)(C)C	3646.3	Semi standard non polar	33892256
Prostaglandin PGE2 1-glyceryl ester,2TBDMS,isomer #7	CCCCC[C@H](O)/C=C/[C@H]1[C@@H](O[Si](C)(C)C(C)(C)C)CC(=O)[C@@H]1C/C=C\CCCC(=O)OC[C@H](O)CO[Si](C)(C)C(C)(C)C	3651.3	Semi standard non polar	33892256
Prostaglandin PGE2 1-glyceryl ester,2TBDMS,isomer #8	CCCCC[C@H](O)/C=C/[C@@H]1C(C/C=C\CCCC(=O)OC[C@H](O)CO)=C(O[Si](C)(C)C(C)(C)C)C[C@@H]1O[Si](C)(C)C(C)(C)C	3664.4	Semi standard non polar	33892256
Prostaglandin PGE2 1-glyceryl ester,2TBDMS,isomer #9	CCCCC[C@H](O)/C=C/[C@H]1[C@@H](O[Si](C)(C)C(C)(C)C)C=C(O[Si](C)(C)C(C)(C)C)[C@@H]1C/C=C\CCCC(=O)OC[C@H](O)CO	3659.9	Semi standard non polar	33892256
Prostaglandin PGE2 1-glyceryl ester,3TBDMS,isomer #1	CCCCC[C@@H](/C=C/[C@H]1[C@@H](O[Si](C)(C)C(C)(C)C)CC(=O)[C@@H]1C/C=C\CCCC(=O)OC[C@@H](CO)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3876.0	Semi standard non polar	33892256
Prostaglandin PGE2 1-glyceryl ester,3TBDMS,isomer #10	CCCCC[C@H](O)/C=C/[C@H]1[C@@H](O[Si](C)(C)C(C)(C)C)CC(=O)[C@@H]1C/C=C\CCCC(=O)OC[C@@H](CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3885.1	Semi standard non polar	33892256
Prostaglandin PGE2 1-glyceryl ester,3TBDMS,isomer #11	CCCCC[C@H](O)/C=C/[C@@H]1C(C/C=C\CCCC(=O)OC[C@@H](CO)O[Si](C)(C)C(C)(C)C)=C(O[Si](C)(C)C(C)(C)C)C[C@@H]1O[Si](C)(C)C(C)(C)C	3880.0	Semi standard non polar	33892256
Prostaglandin PGE2 1-glyceryl ester,3TBDMS,isomer #12	CCCCC[C@H](O)/C=C/[C@H]1[C@@H](O[Si](C)(C)C(C)(C)C)C=C(O[Si](C)(C)C(C)(C)C)[C@@H]1C/C=C\CCCC(=O)OC[C@@H](CO)O[Si](C)(C)C(C)(C)C	3881.3	Semi standard non polar	33892256
Prostaglandin PGE2 1-glyceryl ester,3TBDMS,isomer #13	CCCCC[C@H](O)/C=C/[C@@H]1C(C/C=C\CCCC(=O)OC[C@H](O)CO[Si](C)(C)C(C)(C)C)=C(O[Si](C)(C)C(C)(C)C)C[C@@H]1O[Si](C)(C)C(C)(C)C	3887.5	Semi standard non polar	33892256
Prostaglandin PGE2 1-glyceryl ester,3TBDMS,isomer #14	CCCCC[C@H](O)/C=C/[C@H]1[C@@H](O[Si](C)(C)C(C)(C)C)C=C(O[Si](C)(C)C(C)(C)C)[C@@H]1C/C=C\CCCC(=O)OC[C@H](O)CO[Si](C)(C)C(C)(C)C	3893.3	Semi standard non polar	33892256
Prostaglandin PGE2 1-glyceryl ester,3TBDMS,isomer #15	CCCCC[C@H](O)/C=C/[C@@H]1C(C/C=C\CCCC(=O)OC[C@@H](CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)=C(O[Si](C)(C)C(C)(C)C)C[C@@H]1O	3948.0	Semi standard non polar	33892256
Prostaglandin PGE2 1-glyceryl ester,3TBDMS,isomer #16	CCCCC[C@H](O)/C=C/[C@H]1[C@@H](O)C=C(O[Si](C)(C)C(C)(C)C)[C@@H]1C/C=C\CCCC(=O)OC[C@@H](CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3897.2	Semi standard non polar	33892256
Prostaglandin PGE2 1-glyceryl ester,3TBDMS,isomer #2	CCCCC[C@@H](/C=C/[C@H]1[C@@H](O[Si](C)(C)C(C)(C)C)CC(=O)[C@@H]1C/C=C\CCCC(=O)OC[C@H](O)CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3891.1	Semi standard non polar	33892256
Prostaglandin PGE2 1-glyceryl ester,3TBDMS,isomer #3	CCCCC[C@@H](/C=C/[C@@H]1C(C/C=C\CCCC(=O)OC[C@H](O)CO)=C(O[Si](C)(C)C(C)(C)C)C[C@@H]1O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3893.0	Semi standard non polar	33892256
Prostaglandin PGE2 1-glyceryl ester,3TBDMS,isomer #4	CCCCC[C@@H](/C=C/[C@H]1[C@@H](O[Si](C)(C)C(C)(C)C)C=C(O[Si](C)(C)C(C)(C)C)[C@@H]1C/C=C\CCCC(=O)OC[C@H](O)CO)O[Si](C)(C)C(C)(C)C	3884.7	Semi standard non polar	33892256
Prostaglandin PGE2 1-glyceryl ester,3TBDMS,isomer #5	CCCCC[C@@H](/C=C/[C@H]1[C@@H](O)CC(=O)[C@@H]1C/C=C\CCCC(=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	3986.8	Semi standard non polar	33892256
Prostaglandin PGE2 1-glyceryl ester,3TBDMS,isomer #6	CCCCC[C@@H](/C=C/[C@@H]1C(C/C=C\CCCC(=O)OC[C@@H](CO)O[Si](C)(C)C(C)(C)C)=C(O[Si](C)(C)C(C)(C)C)C[C@@H]1O)O[Si](C)(C)C(C)(C)C	3956.0	Semi standard non polar	33892256
Prostaglandin PGE2 1-glyceryl ester,3TBDMS,isomer #7	CCCCC[C@@H](/C=C/[C@H]1[C@@H](O)C=C(O[Si](C)(C)C(C)(C)C)[C@@H]1C/C=C\CCCC(=O)OC[C@@H](CO)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3889.0	Semi standard non polar	33892256
Prostaglandin PGE2 1-glyceryl ester,3TBDMS,isomer #8	CCCCC[C@@H](/C=C/[C@@H]1C(C/C=C\CCCC(=O)OC[C@H](O)CO[Si](C)(C)C(C)(C)C)=C(O[Si](C)(C)C(C)(C)C)C[C@@H]1O)O[Si](C)(C)C(C)(C)C	3970.2	Semi standard non polar	33892256
Prostaglandin PGE2 1-glyceryl ester,3TBDMS,isomer #9	CCCCC[C@@H](/C=C/[C@H]1[C@@H](O)C=C(O[Si](C)(C)C(C)(C)C)[C@@H]1C/C=C\CCCC(=O)OC[C@H](O)CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3900.9	Semi standard non polar	33892256
Prostaglandin PGE2 1-glyceryl ester,4TBDMS,isomer #1	CCCCC[C@@H](/C=C/[C@H]1[C@@H](O[Si](C)(C)C(C)(C)C)CC(=O)[C@@H]1C/C=C\CCCC(=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	4103.1	Semi standard non polar	33892256
Prostaglandin PGE2 1-glyceryl ester,4TBDMS,isomer #2	CCCCC[C@@H](/C=C/[C@@H]1C(C/C=C\CCCC(=O)OC[C@@H](CO)O[Si](C)(C)C(C)(C)C)=C(O[Si](C)(C)C(C)(C)C)C[C@@H]1O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	4090.7	Semi standard non polar	33892256
Prostaglandin PGE2 1-glyceryl ester,4TBDMS,isomer #3	CCCCC[C@@H](/C=C/[C@H]1[C@@H](O[Si](C)(C)C(C)(C)C)C=C(O[Si](C)(C)C(C)(C)C)[C@@H]1C/C=C\CCCC(=O)OC[C@@H](CO)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	4079.5	Semi standard non polar	33892256
Prostaglandin PGE2 1-glyceryl ester,4TBDMS,isomer #4	CCCCC[C@@H](/C=C/[C@@H]1C(C/C=C\CCCC(=O)OC[C@H](O)CO[Si](C)(C)C(C)(C)C)=C(O[Si](C)(C)C(C)(C)C)C[C@@H]1O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	4104.0	Semi standard non polar	33892256
Prostaglandin PGE2 1-glyceryl ester,4TBDMS,isomer #5	CCCCC[C@@H](/C=C/[C@H]1[C@@H](O[Si](C)(C)C(C)(C)C)C=C(O[Si](C)(C)C(C)(C)C)[C@@H]1C/C=C\CCCC(=O)OC[C@H](O)CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	4094.0	Semi standard non polar	33892256
Prostaglandin PGE2 1-glyceryl ester,4TBDMS,isomer #6	CCCCC[C@@H](/C=C/[C@@H]1C(C/C=C\CCCC(=O)OC[C@@H](CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)=C(O[Si](C)(C)C(C)(C)C)C[C@@H]1O)O[Si](C)(C)C(C)(C)C	4167.2	Semi standard non polar	33892256
Prostaglandin PGE2 1-glyceryl ester,4TBDMS,isomer #7	CCCCC[C@@H](/C=C/[C@H]1[C@@H](O)C=C(O[Si](C)(C)C(C)(C)C)[C@@H]1C/C=C\CCCC(=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	4107.5	Semi standard non polar	33892256
Prostaglandin PGE2 1-glyceryl ester,4TBDMS,isomer #8	CCCCC[C@H](O)/C=C/[C@@H]1C(C/C=C\CCCC(=O)OC[C@@H](CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)=C(O[Si](C)(C)C(C)(C)C)C[C@@H]1O[Si](C)(C)C(C)(C)C	4098.4	Semi standard non polar	33892256
Prostaglandin PGE2 1-glyceryl ester,4TBDMS,isomer #9	CCCCC[C@H](O)/C=C/[C@H]1[C@@H](O[Si](C)(C)C(C)(C)C)C=C(O[Si](C)(C)C(C)(C)C)[C@@H]1C/C=C\CCCC(=O)OC[C@@H](CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	4097.1	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 PGE2 1-glyceryl ester GC-MS (3 TMS) - 70eV, Positive	splash10-056r-5255239000-e61e8401364415044dc5	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Prostaglandin PGE2 1-glyceryl ester GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Prostaglandin PGE2 1-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 PGE2 1-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 PGE2 1-glyceryl ester 20V, Positive-QTOF	splash10-0006-0000900000-a7b6ab3f50632d2b0302	2017-10-04	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Prostaglandin PGE2 1-glyceryl ester 40V, Positive-QTOF	splash10-14n6-0006900000-af4723d1f81b0a505e3e	2017-10-04	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Prostaglandin PGE2 1-glyceryl ester 10V, Positive-QTOF	splash10-001i-0000900000-a4f46e2af85b363a3c4a	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Prostaglandin PGE2 1-glyceryl ester 20V, Positive-QTOF	splash10-001i-0000900000-a4f46e2af85b363a3c4a	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Prostaglandin PGE2 1-glyceryl ester 40V, Positive-QTOF	splash10-000t-9000500000-fd3e47eb539a531f630e	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Prostaglandin PGE2 1-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 PGE2 1-glyceryl ester 20V, Positive-QTOF	splash10-0006-0000900000-5e14ba638d737caacdb6	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Prostaglandin PGE2 1-glyceryl ester 40V, Positive-QTOF	splash10-0pe0-0008900000-f884254e9d2894c15636	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Prostaglandin PGE2 1-glyceryl ester 10V, Negative-QTOF	splash10-0540-4069400000-709c986128afec9e4013	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Prostaglandin PGE2 1-glyceryl ester 20V, Negative-QTOF	splash10-0ac0-9027100000-bcfc47de24db91684555	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Prostaglandin PGE2 1-glyceryl ester 40V, Negative-QTOF	splash10-0udj-1293000000-32873ab73b237edc1edf	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Prostaglandin PGE2 1-glyceryl ester 10V, Positive-QTOF	splash10-0006-0009200000-fb1ab0540ddfb828a084	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Prostaglandin PGE2 1-glyceryl ester 20V, Positive-QTOF	splash10-0006-2129100000-c928f6029feca70871fa	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Prostaglandin PGE2 1-glyceryl ester 40V, Positive-QTOF	splash10-014l-9811000000-be297e585132aab5d633	2021-09-24	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Extracellular
Membrane

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

FDB029267

KNApSAcK ID

Not Available

Chemspider ID

30776691

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

52193688

PDB ID

Not Available

ChEBI ID

165319

Food Biomarker Ontology

Not Available

VMH ID

CE5726

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 PGE2 1-glyceryl ester (HMDB0013043)

MOL for HMDB0013043 (Prostaglandin PGE2 1-glyceryl ester)

3D MOL for HMDB0013043 (Prostaglandin PGE2 1-glyceryl ester)

3D SDF for HMDB0013043 (Prostaglandin PGE2 1-glyceryl ester)

3D-SDF for HMDB0013043 (Prostaglandin PGE2 1-glyceryl ester)

PDB for HMDB0013043 (Prostaglandin PGE2 1-glyceryl ester)

3D PDB for HMDB0013043 (Prostaglandin PGE2 1-glyceryl ester)

SMILES for HMDB0013043 (Prostaglandin PGE2 1-glyceryl ester)

INCHI for HMDB0013043 (Prostaglandin PGE2 1-glyceryl ester)

Structure for HMDB0013043 (Prostaglandin PGE2 1-glyceryl ester)

3D Structure for HMDB0013043 (Prostaglandin PGE2 1-glyceryl ester)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra