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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2009-04-02 17:32:33 UTC

Update Date

2022-03-07 02:51:21 UTC

HMDB ID

HMDB0012110

Secondary Accession Numbers

HMDB12110

Metabolite Identification

Common Name

5(6)-Epoxy Prostaglandin E1

Description

Prostaglandins are eicosanoids. The eicosanoids consist of the prostaglandins (PGs), thromboxanes (TXs), leukotrienes (LTs), and lipoxins (LXs). The PGs and TXs are collectively identified as prostanoids. Prostaglandins were originally shown to be synthesized in the prostate gland, thromboxanes from platelets (thrombocytes), and leukotrienes from leukocytes, hence the derivation of their names. All mammalian cells except erythrocytes synthesize eicosanoids. These molecules are extremely potent, able to cause profound physiological effects at very dilute concentrations. All eicosanoids function locally at the site of synthesis, through receptor-mediated G-protein linked signalling pathways.

Structure

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

  Mrv0541 02241203392D          

 26 27  0  0  1  0            999 V2000
   14.4900   -5.3739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9355   -5.9862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3478   -6.7004    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.1553   -6.5263    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.2418   -5.7083    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.3159   -4.5665    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.0137   -7.4521    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.9562   -5.2958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7675   -7.0808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5938   -7.8793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2060   -8.4338    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.9912   -8.1771    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.0348   -9.2371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6470   -9.7916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4787  -10.6001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0881  -11.1497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9200  -11.9578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9558   -4.4706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3637   -3.7588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0779   -3.3464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0777   -2.5211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7919   -2.1088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7917   -1.2834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0772   -0.8708    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.5059   -0.8711    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.5432   -3.7562    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  1  1  0  0  0  0
  1  6  2  0  0  0  0
  3  7  1  1  0  0  0
  5  8  1  1  0  0  0
  4  9  1  6  0  0  0
  9 10  2  0  0  0  0
 10 11  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  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
  8 18  1  0  0  0  0
 18 19  1  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
 19 26  1  0  0  0  0
 26 18  1  0  0  0  0
M  END

HMDB0012110
     RDKit          3D
5(6)-Epoxy Prostaglandin E1
 58 59  0  0  0  0  0  0  0  0999 V2000
   -7.1694   -2.0239    1.7112 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7679   -0.6193    1.4238 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2776   -0.4209    1.3144 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6477   -1.2281    0.2337 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1615   -0.9475    0.2265 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8182    0.4914   -0.0193 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.2989    0.9432   -1.2538 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3304    0.5958    0.0247 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7133    1.4342   -0.7623 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7617    1.5428   -0.7237 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1227    2.9796   -0.5265 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1401    3.2449    0.8411 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5164    3.0770   -1.1319 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4882    2.1310   -2.2731 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2526    2.1014   -3.2089 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3470    1.2050   -2.0804 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7558   -0.2476   -2.1542 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8110   -0.4560   -1.0528 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3341   -1.7108   -0.9263 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3690   -1.3765    0.0449 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8777   -1.2156    1.4421 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3262   -1.3774    1.6731 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2206   -0.4590    0.9269 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6703   -0.7137    1.3269 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5659   -0.0306    0.7982 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9931   -1.6838    2.2591 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5431   -2.4914    0.7696 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3834   -2.6316    2.1863 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0401   -2.0507    2.4279 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2605   -0.1899    0.5345 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1043    0.0207    2.2901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1499    0.6647    1.0288 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7352   -0.5561    2.2541 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0191   -0.9838   -0.7816 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7677   -2.3165    0.3574 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8117   -1.1723    1.2772 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6043   -1.6458   -0.4173 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1853    1.1258    0.8121 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2081    0.1655   -1.8761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7956   -0.0362    0.7188 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2671    2.0520   -1.4437 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2110    0.9249    0.0840 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4169    3.6889   -0.9897 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4556    2.6599    1.2934 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6607    4.1300   -1.4530 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2945    2.8395   -0.3922 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5456    1.3980   -2.8344 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1435   -0.4982   -3.1439 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8615   -0.8559   -1.9480 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3958    0.4263   -0.8076 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4044   -1.9243   -0.0985 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2650   -1.8871    2.1075 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5406   -0.1785    1.7777 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6585   -2.4604    1.5517 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5076   -1.1840    2.7688 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0080    0.5884    1.1099 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2503   -0.6802   -0.1716 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8884   -2.1771    2.1566 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  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 24 26  1  0
 16 10  1  0
 20 18  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  2 30  1  0
  2 31  1  0
  3 32  1  0
  3 33  1  0
  4 34  1  0
  4 35  1  0
  5 36  1  0
  5 37  1  0
  6 38  1  1
  7 39  1  0
  8 40  1  0
  9 41  1  0
 10 42  1  1
 11 43  1  6
 12 44  1  0
 13 45  1  0
 13 46  1  0
 16 47  1  6
 17 48  1  0
 17 49  1  0
 18 50  1  0
 20 51  1  0
 21 52  1  0
 21 53  1  0
 22 54  1  0
 22 55  1  0
 23 56  1  0
 23 57  1  0
 26 58  1  0
M  END

  Mrv0541 02241203392D          

 26 27  0  0  1  0            999 V2000
   14.4900   -5.3739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9355   -5.9862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3478   -6.7004    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.1553   -6.5263    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.2418   -5.7083    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.3159   -4.5665    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.0137   -7.4521    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.9562   -5.2958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7675   -7.0808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5938   -7.8793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2060   -8.4338    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.9912   -8.1771    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.0348   -9.2371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6470   -9.7916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4787  -10.6001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0881  -11.1497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9200  -11.9578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9558   -4.4706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3637   -3.7588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0779   -3.3464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0777   -2.5211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7919   -2.1088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7917   -1.2834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0772   -0.8708    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.5059   -0.8711    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.5432   -3.7562    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  1  1  0  0  0  0
  1  6  2  0  0  0  0
  3  7  1  1  0  0  0
  5  8  1  1  0  0  0
  4  9  1  6  0  0  0
  9 10  2  0  0  0  0
 10 11  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  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
  8 18  1  0  0  0  0
 18 19  1  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
 19 26  1  0  0  0  0
 26 18  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0012110

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCC[C@H](O)\C=C\[C@@H]1[C@@H](O)CC(=O)[C@H]1CC1OC1CCCC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C20H32O6/c1-2-3-4-6-13(21)9-10-14-15(17(23)12-16(14)22)11-19-18(26-19)7-5-8-20(24)25/h9-10,13-16,18-19,21-22H,2-8,11-12H2,1H3,(H,24,25)/b10-9+/t13-,14-,15-,16-,18?,19?/m0/s1

> <INCHI_KEY>
CBOBGOJUDRNUHE-HHECASJMSA-N

> <FORMULA>
C20H32O6

> <MOLECULAR_WEIGHT>
368.4645

> <EXACT_MASS>
368.219888756

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
41.93875058865127

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-(3-{[(1S,2S,3S)-3-hydroxy-2-[(1E,3S)-3-hydroxyoct-1-en-1-yl]-5-oxocyclopentyl]methyl}oxiran-2-yl)butanoic acid

> <ALOGPS_LOGP>
1.87

> <JCHEM_LOGP>
2.2872732319999995

> <ALOGPS_LOGS>
-3.00

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
14.679366289923617

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.075543956032065

> <JCHEM_PKA_STRONGEST_BASIC>
-1.625167677588637

> <JCHEM_POLAR_SURFACE_AREA>
107.36

> <JCHEM_REFRACTIVITY>
97.83939999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.68e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-(3-{[(1S,2S,3S)-3-hydroxy-2-[(1E,3S)-3-hydroxyoct-1-en-1-yl]-5-oxocyclopentyl]methyl}oxiran-2-yl)butanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0012110
     RDKit          3D
5(6)-Epoxy Prostaglandin E1
 58 59  0  0  0  0  0  0  0  0999 V2000
   -7.1694   -2.0239    1.7112 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7679   -0.6193    1.4238 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2776   -0.4209    1.3144 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6477   -1.2281    0.2337 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1615   -0.9475    0.2265 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8182    0.4914   -0.0193 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.2989    0.9432   -1.2538 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3304    0.5958    0.0247 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7133    1.4342   -0.7623 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7617    1.5428   -0.7237 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1227    2.9796   -0.5265 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1401    3.2449    0.8411 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5164    3.0770   -1.1319 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4882    2.1310   -2.2731 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2526    2.1014   -3.2089 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3470    1.2050   -2.0804 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7558   -0.2476   -2.1542 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8110   -0.4560   -1.0528 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3341   -1.7108   -0.9263 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3690   -1.3765    0.0449 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8777   -1.2156    1.4421 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3262   -1.3774    1.6731 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2206   -0.4590    0.9269 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6703   -0.7137    1.3269 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5659   -0.0306    0.7982 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9931   -1.6838    2.2591 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5431   -2.4914    0.7696 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3834   -2.6316    2.1863 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0401   -2.0507    2.4279 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2605   -0.1899    0.5345 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1043    0.0207    2.2901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1499    0.6647    1.0288 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7352   -0.5561    2.2541 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0191   -0.9838   -0.7816 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7677   -2.3165    0.3574 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8117   -1.1723    1.2772 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6043   -1.6458   -0.4173 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1853    1.1258    0.8121 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2081    0.1655   -1.8761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7956   -0.0362    0.7188 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2671    2.0520   -1.4437 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2110    0.9249    0.0840 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4169    3.6889   -0.9897 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4556    2.6599    1.2934 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6607    4.1300   -1.4530 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2945    2.8395   -0.3922 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5456    1.3980   -2.8344 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1435   -0.4982   -3.1439 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8615   -0.8559   -1.9480 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3958    0.4263   -0.8076 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4044   -1.9243   -0.0985 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2650   -1.8871    2.1075 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5406   -0.1785    1.7777 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6585   -2.4604    1.5517 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5076   -1.1840    2.7688 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0080    0.5884    1.1099 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2503   -0.6802   -0.1716 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8884   -2.1771    2.1566 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  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 24 26  1  0
 16 10  1  0
 20 18  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  2 30  1  0
  2 31  1  0
  3 32  1  0
  3 33  1  0
  4 34  1  0
  4 35  1  0
  5 36  1  0
  5 37  1  0
  6 38  1  1
  7 39  1  0
  8 40  1  0
  9 41  1  0
 10 42  1  1
 11 43  1  6
 12 44  1  0
 13 45  1  0
 13 46  1  0
 16 47  1  6
 17 48  1  0
 17 49  1  0
 18 50  1  0
 20 51  1  0
 21 52  1  0
 21 53  1  0
 22 54  1  0
 22 55  1  0
 23 56  1  0
 23 57  1  0
 26 58  1  0
M  END

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0      27.048 -10.031   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      26.013 -11.174   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      26.783 -12.507   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      28.290 -12.182   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      28.451 -10.655   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      26.723  -8.524   0.000  0.00  0.00           O+0
HETATM    7  O   UNK     0      26.159 -13.911   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      29.785  -9.885   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      29.433 -13.217   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      29.108 -14.708   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      30.251 -15.743   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      31.717 -15.264   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0      29.932 -17.243   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      31.074 -18.278   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      30.760 -19.787   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      31.898 -20.813   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      31.584 -22.321   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      29.784  -8.345   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      30.546  -7.016   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      31.879  -6.247   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      31.878  -4.706   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      33.212  -3.936   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      33.211  -2.396   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      31.877  -1.625   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0      34.544  -1.626   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0      29.014  -7.012   0.000  0.00  0.00           O+0
CONECT    1    2    5    6                                                  
CONECT    2    1    3                                                       
CONECT    3    2    4    7                                                  
CONECT    4    3    5    9                                                  
CONECT    5    4    1    8                                                  
CONECT    6    1                                                            
CONECT    7    3                                                            
CONECT    8    5   18                                                       
CONECT    9    4   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16                                                            
CONECT   18    8   19   26                                                  
CONECT   19   18   20   26                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23                                                            
CONECT   26   19   18                                                       
MASTER        0    0    0    0    0    0    0    0   26    0   54    0
END

COMPND    HMDB0012110
HETATM    1  C1  UNL     1      -7.169  -2.024   1.711  1.00  0.00           C  
HETATM    2  C2  UNL     1      -6.768  -0.619   1.424  1.00  0.00           C  
HETATM    3  C3  UNL     1      -5.278  -0.421   1.314  1.00  0.00           C  
HETATM    4  C4  UNL     1      -4.648  -1.228   0.234  1.00  0.00           C  
HETATM    5  C5  UNL     1      -3.162  -0.948   0.227  1.00  0.00           C  
HETATM    6  C6  UNL     1      -2.818   0.491  -0.019  1.00  0.00           C  
HETATM    7  O1  UNL     1      -3.299   0.943  -1.254  1.00  0.00           O  
HETATM    8  C7  UNL     1      -1.330   0.596   0.025  1.00  0.00           C  
HETATM    9  C8  UNL     1      -0.713   1.434  -0.762  1.00  0.00           C  
HETATM   10  C9  UNL     1       0.762   1.543  -0.724  1.00  0.00           C  
HETATM   11  C10 UNL     1       1.123   2.980  -0.527  1.00  0.00           C  
HETATM   12  O2  UNL     1       1.140   3.245   0.841  1.00  0.00           O  
HETATM   13  C11 UNL     1       2.516   3.077  -1.132  1.00  0.00           C  
HETATM   14  C12 UNL     1       2.488   2.131  -2.273  1.00  0.00           C  
HETATM   15  O3  UNL     1       3.253   2.101  -3.209  1.00  0.00           O  
HETATM   16  C13 UNL     1       1.347   1.205  -2.080  1.00  0.00           C  
HETATM   17  C14 UNL     1       1.756  -0.248  -2.154  1.00  0.00           C  
HETATM   18  C15 UNL     1       2.811  -0.456  -1.053  1.00  0.00           C  
HETATM   19  O4  UNL     1       3.334  -1.711  -0.926  1.00  0.00           O  
HETATM   20  C16 UNL     1       2.369  -1.376   0.045  1.00  0.00           C  
HETATM   21  C17 UNL     1       2.878  -1.216   1.442  1.00  0.00           C  
HETATM   22  C18 UNL     1       4.326  -1.377   1.673  1.00  0.00           C  
HETATM   23  C19 UNL     1       5.221  -0.459   0.927  1.00  0.00           C  
HETATM   24  C20 UNL     1       6.670  -0.714   1.327  1.00  0.00           C  
HETATM   25  O5  UNL     1       7.566  -0.031   0.798  1.00  0.00           O  
HETATM   26  O6  UNL     1       6.993  -1.684   2.259  1.00  0.00           O  
HETATM   27  H1  UNL     1      -7.543  -2.491   0.770  1.00  0.00           H  
HETATM   28  H2  UNL     1      -6.383  -2.632   2.186  1.00  0.00           H  
HETATM   29  H3  UNL     1      -8.040  -2.051   2.428  1.00  0.00           H  
HETATM   30  H4  UNL     1      -7.260  -0.190   0.534  1.00  0.00           H  
HETATM   31  H5  UNL     1      -7.104   0.021   2.290  1.00  0.00           H  
HETATM   32  H6  UNL     1      -5.150   0.665   1.029  1.00  0.00           H  
HETATM   33  H7  UNL     1      -4.735  -0.556   2.254  1.00  0.00           H  
HETATM   34  H8  UNL     1      -5.019  -0.984  -0.782  1.00  0.00           H  
HETATM   35  H9  UNL     1      -4.768  -2.317   0.357  1.00  0.00           H  
HETATM   36  H10 UNL     1      -2.812  -1.172   1.277  1.00  0.00           H  
HETATM   37  H11 UNL     1      -2.604  -1.646  -0.417  1.00  0.00           H  
HETATM   38  H12 UNL     1      -3.185   1.126   0.812  1.00  0.00           H  
HETATM   39  H13 UNL     1      -3.208   0.165  -1.876  1.00  0.00           H  
HETATM   40  H14 UNL     1      -0.796  -0.036   0.719  1.00  0.00           H  
HETATM   41  H15 UNL     1      -1.267   2.052  -1.444  1.00  0.00           H  
HETATM   42  H16 UNL     1       1.211   0.925   0.084  1.00  0.00           H  
HETATM   43  H17 UNL     1       0.417   3.689  -0.990  1.00  0.00           H  
HETATM   44  H18 UNL     1       0.456   2.660   1.293  1.00  0.00           H  
HETATM   45  H19 UNL     1       2.661   4.130  -1.453  1.00  0.00           H  
HETATM   46  H20 UNL     1       3.294   2.840  -0.392  1.00  0.00           H  
HETATM   47  H21 UNL     1       0.546   1.398  -2.834  1.00  0.00           H  
HETATM   48  H22 UNL     1       2.144  -0.498  -3.144  1.00  0.00           H  
HETATM   49  H23 UNL     1       0.862  -0.856  -1.948  1.00  0.00           H  
HETATM   50  H24 UNL     1       3.396   0.426  -0.808  1.00  0.00           H  
HETATM   51  H25 UNL     1       1.404  -1.924  -0.099  1.00  0.00           H  
HETATM   52  H26 UNL     1       2.265  -1.887   2.107  1.00  0.00           H  
HETATM   53  H27 UNL     1       2.541  -0.179   1.778  1.00  0.00           H  
HETATM   54  H28 UNL     1       4.658  -2.460   1.552  1.00  0.00           H  
HETATM   55  H29 UNL     1       4.508  -1.184   2.769  1.00  0.00           H  
HETATM   56  H30 UNL     1       5.008   0.588   1.110  1.00  0.00           H  
HETATM   57  H31 UNL     1       5.250  -0.680  -0.172  1.00  0.00           H  
HETATM   58  H32 UNL     1       7.888  -2.177   2.157  1.00  0.00           H  
CONECT    1    2   27   28   29
CONECT    2    3   30   31
CONECT    3    4   32   33
CONECT    4    5   34   35
CONECT    5    6   36   37
CONECT    6    7    8   38
CONECT    7   39
CONECT    8    9    9   40
CONECT    9   10   41
CONECT   10   11   16   42
CONECT   11   12   13   43
CONECT   12   44
CONECT   13   14   45   46
CONECT   14   15   15   16
CONECT   16   17   47
CONECT   17   18   48   49
CONECT   18   19   20   50
CONECT   19   20
CONECT   20   21   51
CONECT   21   22   52   53
CONECT   22   23   54   55
CONECT   23   24   56   57
CONECT   24   25   25   26
CONECT   26   58
END

HMDB0012110
     RDKit          3D
5(6)-Epoxy Prostaglandin E1
 58 59  0  0  0  0  0  0  0  0999 V2000
   -7.1694   -2.0239    1.7112 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7679   -0.6193    1.4238 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2776   -0.4209    1.3144 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6477   -1.2281    0.2337 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1615   -0.9475    0.2265 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8182    0.4914   -0.0193 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.2989    0.9432   -1.2538 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3304    0.5958    0.0247 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7133    1.4342   -0.7623 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7617    1.5428   -0.7237 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1227    2.9796   -0.5265 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1401    3.2449    0.8411 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5164    3.0770   -1.1319 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4882    2.1310   -2.2731 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2526    2.1014   -3.2089 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3470    1.2050   -2.0804 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7558   -0.2476   -2.1542 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8110   -0.4560   -1.0528 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3341   -1.7108   -0.9263 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3690   -1.3765    0.0449 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8777   -1.2156    1.4421 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3262   -1.3774    1.6731 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2206   -0.4590    0.9269 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6703   -0.7137    1.3269 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5659   -0.0306    0.7982 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9931   -1.6838    2.2591 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5431   -2.4914    0.7696 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3834   -2.6316    2.1863 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0401   -2.0507    2.4279 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2605   -0.1899    0.5345 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1043    0.0207    2.2901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1499    0.6647    1.0288 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7352   -0.5561    2.2541 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0191   -0.9838   -0.7816 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7677   -2.3165    0.3574 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8117   -1.1723    1.2772 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6043   -1.6458   -0.4173 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1853    1.1258    0.8121 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2081    0.1655   -1.8761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7956   -0.0362    0.7188 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2671    2.0520   -1.4437 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2110    0.9249    0.0840 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4169    3.6889   -0.9897 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4556    2.6599    1.2934 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6607    4.1300   -1.4530 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2945    2.8395   -0.3922 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5456    1.3980   -2.8344 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1435   -0.4982   -3.1439 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8615   -0.8559   -1.9480 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3958    0.4263   -0.8076 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4044   -1.9243   -0.0985 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2650   -1.8871    2.1075 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5406   -0.1785    1.7777 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6585   -2.4604    1.5517 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5076   -1.1840    2.7688 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0080    0.5884    1.1099 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2503   -0.6802   -0.1716 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8884   -2.1771    2.1566 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  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 24 26  1  0
 16 10  1  0
 20 18  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  2 30  1  0
  2 31  1  0
  3 32  1  0
  3 33  1  0
  4 34  1  0
  4 35  1  0
  5 36  1  0
  5 37  1  0
  6 38  1  1
  7 39  1  0
  8 40  1  0
  9 41  1  0
 10 42  1  1
 11 43  1  6
 12 44  1  0
 13 45  1  0
 13 46  1  0
 16 47  1  6
 17 48  1  0
 17 49  1  0
 18 50  1  0
 20 51  1  0
 21 52  1  0
 21 53  1  0
 22 54  1  0
 22 55  1  0
 23 56  1  0
 23 57  1  0
 26 58  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
5(6)-Epoxy pge1	HMDB
Prostaglandins	HMDB

Chemical Formula

C₂₀H₃₂O₆

Average Molecular Weight

368.4645

Monoisotopic Molecular Weight

368.219888756

IUPAC Name

4-(3-{[(1S,2S,3S)-3-hydroxy-2-[(1E,3S)-3-hydroxyoct-1-en-1-yl]-5-oxocyclopentyl]methyl}oxiran-2-yl)butanoic acid

Traditional Name

4-(3-{[(1S,2S,3S)-3-hydroxy-2-[(1E,3S)-3-hydroxyoct-1-en-1-yl]-5-oxocyclopentyl]methyl}oxiran-2-yl)butanoic acid

CAS Registry Number

Not Available

SMILES

CCCCC[C@H](O)\C=C\[C@@H]1[C@@H](O)CC(=O)[C@H]1CC1OC1CCCC(O)=O

InChI Identifier

InChI=1S/C20H32O6/c1-2-3-4-6-13(21)9-10-14-15(17(23)12-16(14)22)11-19-18(26-19)7-5-8-20(24)25/h9-10,13-16,18-19,21-22H,2-8,11-12H2,1H3,(H,24,25)/b10-9+/t13-,14-,15-,16-,18?,19?/m0/s1

InChI Key

CBOBGOJUDRNUHE-HHECASJMSA-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
Epoxy fatty acid
Heterocyclic fatty acid
Hydroxy fatty acid
Short-chain hydroxy acid
Cyclopentanol
Cyclic alcohol
Cyclic ketone
Secondary alcohol
Ketone
Oxacycle
Organoheterocyclic compound
Carboxylic acid derivative
Carboxylic acid
Dialkyl ether
Oxirane
Ether
Monocarboxylic acid or derivatives
Organic oxide
Alcohol
Organooxygen compound
Organic oxygen compound
Carbonyl group
Hydrocarbon derivative
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Non-excretory biofluid

Biofluid or Excreta

Blood (HMDB: HMDB0012110)

Excreta

Biofluid or Excreta

Urine (HMDB: HMDB0012110)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0012110)

Source

Endogenous

Endogenous (HMDB: HMDB0012110)

Animal

Animal (HMDB: HMDB0012110)

Exogenous

Food

Food (HMDB: HMDB0012110)

Animal origin

Poultry

Pheasant (FooDB: FOOD00430)
Squab (FooDB: FOOD00481)
Turkey (FooDB: FOOD00494)
Quail (FooDB: FOOD00541)
Anatidae (FooDB: FOOD00576)
Rock ptarmigan (FooDB: FOOD00597)
Columbidae (Dove, Pigeon) (FooDB: FOOD00610)
Chicken (FooDB: FOOD00329)
Mallard duck (FooDB: FOOD00353)
Emu (FooDB: FOOD00360)
Greylag goose (FooDB: FOOD00368)
Guinea hen (FooDB: FOOD00373)
Ostrich (FooDB: FOOD00422)
Velvet duck (FooDB: FOOD00427)

Lagomorph

Ovis

Sheep (Mutton, Lamb) (FooDB: FOOD00473)

Bovine

Venison

Deer (FooDB: FOOD00524)
Mule deer (FooDB: FOOD00348)
Elk (FooDB: FOOD00359)

Caprae

Domestic goat (FooDB: FOOD00529)

Swine

Domestic pig (FooDB: FOOD00536)
Wild boar (FooDB: FOOD00307)

Equine

Horse (FooDB: FOOD00378)

Exogenous (HMDB: HMDB0012110)

Process

Role

Biological role

Membrane stabilizer (HMDB: HMDB0012110)

Modulator

Immunomodulator (HMDB: HMDB0012110)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0012110)

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	0.37 g/L	ALOGPS
logP	1.87	ALOGPS
logP	2.29	ChemAxon
logS	-3	ALOGPS
pKa (Strongest Acidic)	4.08	ChemAxon
pKa (Strongest Basic)	-1.6	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	107.36 Å²	ChemAxon
Rotatable Bond Count	12	ChemAxon
Refractivity	97.84 m³·mol⁻¹	ChemAxon
Polarizability	41.94 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]+	190.017	31661259
DarkChem	[M-H]-	190.868	31661259
DeepCCS	[M+H]+	198.976	30932474
DeepCCS	[M-H]-	196.581	30932474
DeepCCS	[M-2H]-	229.979	30932474
DeepCCS	[M+Na]+	204.992	30932474
AllCCS	[M+H]+	196.8	32859911
AllCCS	[M+H-H2O]+	194.2	32859911
AllCCS	[M+NH4]+	199.2	32859911
AllCCS	[M+Na]+	199.9	32859911
AllCCS	[M-H]-	194.8	32859911
AllCCS	[M+Na-2H]-	195.9	32859911
AllCCS	[M+HCOO]-	197.3	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
5(6)-Epoxy Prostaglandin E1	CCCCC[C@H](O)\C=C\[C@@H]1[C@@H](O)CC(=O)[C@H]1CC1OC1CCCC(O)=O	4490.4	Standard polar	33892256
5(6)-Epoxy Prostaglandin E1	CCCCC[C@H](O)\C=C\[C@@H]1[C@@H](O)CC(=O)[C@H]1CC1OC1CCCC(O)=O	2738.3	Standard non polar	33892256
5(6)-Epoxy Prostaglandin E1	CCCCC[C@H](O)\C=C\[C@@H]1[C@@H](O)CC(=O)[C@H]1CC1OC1CCCC(O)=O	2956.3	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
5(6)-Epoxy Prostaglandin E1,1TMS,isomer #1	CCCCC[C@@H](/C=C/[C@@H]1[C@@H](O)CC(=O)[C@H]1CC1OC1CCCC(=O)O)O[Si](C)(C)C	2849.5	Semi standard non polar	33892256
5(6)-Epoxy Prostaglandin E1,1TMS,isomer #2	CCCCC[C@H](O)/C=C/[C@@H]1[C@@H](O[Si](C)(C)C)CC(=O)[C@H]1CC1OC1CCCC(=O)O	2798.9	Semi standard non polar	33892256
5(6)-Epoxy Prostaglandin E1,1TMS,isomer #3	CCCCC[C@H](O)/C=C/[C@@H]1[C@@H](O)CC(=O)[C@H]1CC1OC1CCCC(=O)O[Si](C)(C)C	2807.2	Semi standard non polar	33892256
5(6)-Epoxy Prostaglandin E1,1TMS,isomer #4	CCCCC[C@H](O)/C=C/[C@H]1C(CC2OC2CCCC(=O)O)=C(O[Si](C)(C)C)C[C@@H]1O	2849.7	Semi standard non polar	33892256
5(6)-Epoxy Prostaglandin E1,1TMS,isomer #5	CCCCC[C@H](O)/C=C/[C@H]1[C@H](CC2OC2CCCC(=O)O)C(O[Si](C)(C)C)=C[C@@H]1O	2757.6	Semi standard non polar	33892256
5(6)-Epoxy Prostaglandin E1,2TMS,isomer #1	CCCCC[C@@H](/C=C/[C@@H]1[C@@H](O[Si](C)(C)C)CC(=O)[C@H]1CC1OC1CCCC(=O)O)O[Si](C)(C)C	2817.5	Semi standard non polar	33892256
5(6)-Epoxy Prostaglandin E1,2TMS,isomer #2	CCCCC[C@@H](/C=C/[C@@H]1[C@@H](O)CC(=O)[C@H]1CC1OC1CCCC(=O)O[Si](C)(C)C)O[Si](C)(C)C	2846.8	Semi standard non polar	33892256
5(6)-Epoxy Prostaglandin E1,2TMS,isomer #3	CCCCC[C@@H](/C=C/[C@H]1C(CC2OC2CCCC(=O)O)=C(O[Si](C)(C)C)C[C@@H]1O)O[Si](C)(C)C	2917.4	Semi standard non polar	33892256
5(6)-Epoxy Prostaglandin E1,2TMS,isomer #4	CCCCC[C@@H](/C=C/[C@H]1[C@H](CC2OC2CCCC(=O)O)C(O[Si](C)(C)C)=C[C@@H]1O)O[Si](C)(C)C	2803.5	Semi standard non polar	33892256
5(6)-Epoxy Prostaglandin E1,2TMS,isomer #5	CCCCC[C@H](O)/C=C/[C@@H]1[C@@H](O[Si](C)(C)C)CC(=O)[C@H]1CC1OC1CCCC(=O)O[Si](C)(C)C	2786.0	Semi standard non polar	33892256
5(6)-Epoxy Prostaglandin E1,2TMS,isomer #6	CCCCC[C@H](O)/C=C/[C@H]1C(CC2OC2CCCC(=O)O)=C(O[Si](C)(C)C)C[C@@H]1O[Si](C)(C)C	2866.5	Semi standard non polar	33892256
5(6)-Epoxy Prostaglandin E1,2TMS,isomer #7	CCCCC[C@H](O)/C=C/[C@H]1[C@H](CC2OC2CCCC(=O)O)C(O[Si](C)(C)C)=C[C@@H]1O[Si](C)(C)C	2799.9	Semi standard non polar	33892256
5(6)-Epoxy Prostaglandin E1,2TMS,isomer #8	CCCCC[C@H](O)/C=C/[C@H]1C(CC2OC2CCCC(=O)O[Si](C)(C)C)=C(O[Si](C)(C)C)C[C@@H]1O	2866.7	Semi standard non polar	33892256
5(6)-Epoxy Prostaglandin E1,2TMS,isomer #9	CCCCC[C@H](O)/C=C/[C@H]1[C@H](CC2OC2CCCC(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)=C[C@@H]1O	2779.9	Semi standard non polar	33892256
5(6)-Epoxy Prostaglandin E1,3TMS,isomer #1	CCCCC[C@@H](/C=C/[C@@H]1[C@@H](O[Si](C)(C)C)CC(=O)[C@H]1CC1OC1CCCC(=O)O[Si](C)(C)C)O[Si](C)(C)C	2793.4	Semi standard non polar	33892256
5(6)-Epoxy Prostaglandin E1,3TMS,isomer #2	CCCCC[C@@H](/C=C/[C@H]1C(CC2OC2CCCC(=O)O)=C(O[Si](C)(C)C)C[C@@H]1O[Si](C)(C)C)O[Si](C)(C)C	2880.2	Semi standard non polar	33892256
5(6)-Epoxy Prostaglandin E1,3TMS,isomer #3	CCCCC[C@@H](/C=C/[C@H]1[C@H](CC2OC2CCCC(=O)O)C(O[Si](C)(C)C)=C[C@@H]1O[Si](C)(C)C)O[Si](C)(C)C	2822.0	Semi standard non polar	33892256
5(6)-Epoxy Prostaglandin E1,3TMS,isomer #4	CCCCC[C@@H](/C=C/[C@H]1C(CC2OC2CCCC(=O)O[Si](C)(C)C)=C(O[Si](C)(C)C)C[C@@H]1O)O[Si](C)(C)C	2891.2	Semi standard non polar	33892256
5(6)-Epoxy Prostaglandin E1,3TMS,isomer #5	CCCCC[C@@H](/C=C/[C@H]1[C@H](CC2OC2CCCC(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)=C[C@@H]1O)O[Si](C)(C)C	2796.1	Semi standard non polar	33892256
5(6)-Epoxy Prostaglandin E1,3TMS,isomer #6	CCCCC[C@H](O)/C=C/[C@H]1C(CC2OC2CCCC(=O)O[Si](C)(C)C)=C(O[Si](C)(C)C)C[C@@H]1O[Si](C)(C)C	2847.4	Semi standard non polar	33892256
5(6)-Epoxy Prostaglandin E1,3TMS,isomer #7	CCCCC[C@H](O)/C=C/[C@H]1[C@H](CC2OC2CCCC(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)=C[C@@H]1O[Si](C)(C)C	2790.1	Semi standard non polar	33892256
5(6)-Epoxy Prostaglandin E1,4TMS,isomer #1	CCCCC[C@@H](/C=C/[C@H]1C(CC2OC2CCCC(=O)O[Si](C)(C)C)=C(O[Si](C)(C)C)C[C@@H]1O[Si](C)(C)C)O[Si](C)(C)C	2848.0	Semi standard non polar	33892256
5(6)-Epoxy Prostaglandin E1,4TMS,isomer #1	CCCCC[C@@H](/C=C/[C@H]1C(CC2OC2CCCC(=O)O[Si](C)(C)C)=C(O[Si](C)(C)C)C[C@@H]1O[Si](C)(C)C)O[Si](C)(C)C	3009.8	Standard non polar	33892256
5(6)-Epoxy Prostaglandin E1,4TMS,isomer #1	CCCCC[C@@H](/C=C/[C@H]1C(CC2OC2CCCC(=O)O[Si](C)(C)C)=C(O[Si](C)(C)C)C[C@@H]1O[Si](C)(C)C)O[Si](C)(C)C	3052.6	Standard polar	33892256
5(6)-Epoxy Prostaglandin E1,4TMS,isomer #2	CCCCC[C@@H](/C=C/[C@H]1[C@H](CC2OC2CCCC(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)=C[C@@H]1O[Si](C)(C)C)O[Si](C)(C)C	2802.5	Semi standard non polar	33892256
5(6)-Epoxy Prostaglandin E1,4TMS,isomer #2	CCCCC[C@@H](/C=C/[C@H]1[C@H](CC2OC2CCCC(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)=C[C@@H]1O[Si](C)(C)C)O[Si](C)(C)C	2876.4	Standard non polar	33892256
5(6)-Epoxy Prostaglandin E1,4TMS,isomer #2	CCCCC[C@@H](/C=C/[C@H]1[C@H](CC2OC2CCCC(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)=C[C@@H]1O[Si](C)(C)C)O[Si](C)(C)C	3135.7	Standard polar	33892256
5(6)-Epoxy Prostaglandin E1,1TBDMS,isomer #1	CCCCC[C@@H](/C=C/[C@@H]1[C@@H](O)CC(=O)[C@H]1CC1OC1CCCC(=O)O)O[Si](C)(C)C(C)(C)C	3100.5	Semi standard non polar	33892256
5(6)-Epoxy Prostaglandin E1,1TBDMS,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]1CC1OC1CCCC(=O)O	3029.5	Semi standard non polar	33892256
5(6)-Epoxy Prostaglandin E1,1TBDMS,isomer #3	CCCCC[C@H](O)/C=C/[C@@H]1[C@@H](O)CC(=O)[C@H]1CC1OC1CCCC(=O)O[Si](C)(C)C(C)(C)C	3069.0	Semi standard non polar	33892256
5(6)-Epoxy Prostaglandin E1,1TBDMS,isomer #4	CCCCC[C@H](O)/C=C/[C@H]1C(CC2OC2CCCC(=O)O)=C(O[Si](C)(C)C(C)(C)C)C[C@@H]1O	3116.9	Semi standard non polar	33892256
5(6)-Epoxy Prostaglandin E1,1TBDMS,isomer #5	CCCCC[C@H](O)/C=C/[C@H]1[C@H](CC2OC2CCCC(=O)O)C(O[Si](C)(C)C(C)(C)C)=C[C@@H]1O	3011.4	Semi standard non polar	33892256
5(6)-Epoxy Prostaglandin E1,2TBDMS,isomer #1	CCCCC[C@@H](/C=C/[C@@H]1[C@@H](O[Si](C)(C)C(C)(C)C)CC(=O)[C@H]1CC1OC1CCCC(=O)O)O[Si](C)(C)C(C)(C)C	3309.4	Semi standard non polar	33892256
5(6)-Epoxy Prostaglandin E1,2TBDMS,isomer #2	CCCCC[C@@H](/C=C/[C@@H]1[C@@H](O)CC(=O)[C@H]1CC1OC1CCCC(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3340.9	Semi standard non polar	33892256
5(6)-Epoxy Prostaglandin E1,2TBDMS,isomer #3	CCCCC[C@@H](/C=C/[C@H]1C(CC2OC2CCCC(=O)O)=C(O[Si](C)(C)C(C)(C)C)C[C@@H]1O)O[Si](C)(C)C(C)(C)C	3384.5	Semi standard non polar	33892256
5(6)-Epoxy Prostaglandin E1,2TBDMS,isomer #4	CCCCC[C@@H](/C=C/[C@H]1[C@H](CC2OC2CCCC(=O)O)C(O[Si](C)(C)C(C)(C)C)=C[C@@H]1O)O[Si](C)(C)C(C)(C)C	3278.1	Semi standard non polar	33892256
5(6)-Epoxy Prostaglandin E1,2TBDMS,isomer #5	CCCCC[C@H](O)/C=C/[C@@H]1[C@@H](O[Si](C)(C)C(C)(C)C)CC(=O)[C@H]1CC1OC1CCCC(=O)O[Si](C)(C)C(C)(C)C	3266.8	Semi standard non polar	33892256
5(6)-Epoxy Prostaglandin E1,2TBDMS,isomer #6	CCCCC[C@H](O)/C=C/[C@H]1C(CC2OC2CCCC(=O)O)=C(O[Si](C)(C)C(C)(C)C)C[C@@H]1O[Si](C)(C)C(C)(C)C	3320.8	Semi standard non polar	33892256
5(6)-Epoxy Prostaglandin E1,2TBDMS,isomer #7	CCCCC[C@H](O)/C=C/[C@H]1[C@H](CC2OC2CCCC(=O)O)C(O[Si](C)(C)C(C)(C)C)=C[C@@H]1O[Si](C)(C)C(C)(C)C	3260.6	Semi standard non polar	33892256
5(6)-Epoxy Prostaglandin E1,2TBDMS,isomer #8	CCCCC[C@H](O)/C=C/[C@H]1C(CC2OC2CCCC(=O)O[Si](C)(C)C(C)(C)C)=C(O[Si](C)(C)C(C)(C)C)C[C@@H]1O	3338.8	Semi standard non polar	33892256
5(6)-Epoxy Prostaglandin E1,2TBDMS,isomer #9	CCCCC[C@H](O)/C=C/[C@H]1[C@H](CC2OC2CCCC(=O)O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C[C@@H]1O	3261.9	Semi standard non polar	33892256
5(6)-Epoxy Prostaglandin E1,3TBDMS,isomer #1	CCCCC[C@@H](/C=C/[C@@H]1[C@@H](O[Si](C)(C)C(C)(C)C)CC(=O)[C@H]1CC1OC1CCCC(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3535.7	Semi standard non polar	33892256
5(6)-Epoxy Prostaglandin E1,3TBDMS,isomer #2	CCCCC[C@@H](/C=C/[C@H]1C(CC2OC2CCCC(=O)O)=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	3569.6	Semi standard non polar	33892256
5(6)-Epoxy Prostaglandin E1,3TBDMS,isomer #3	CCCCC[C@@H](/C=C/[C@H]1[C@H](CC2OC2CCCC(=O)O)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	3528.0	Semi standard non polar	33892256
5(6)-Epoxy Prostaglandin E1,3TBDMS,isomer #4	CCCCC[C@@H](/C=C/[C@H]1C(CC2OC2CCCC(=O)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	3610.6	Semi standard non polar	33892256
5(6)-Epoxy Prostaglandin E1,3TBDMS,isomer #5	CCCCC[C@@H](/C=C/[C@H]1[C@H](CC2OC2CCCC(=O)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	3533.2	Semi standard non polar	33892256
5(6)-Epoxy Prostaglandin E1,3TBDMS,isomer #6	CCCCC[C@H](O)/C=C/[C@H]1C(CC2OC2CCCC(=O)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	3530.6	Semi standard non polar	33892256
5(6)-Epoxy Prostaglandin E1,3TBDMS,isomer #7	CCCCC[C@H](O)/C=C/[C@H]1[C@H](CC2OC2CCCC(=O)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	3500.0	Semi standard non polar	33892256
5(6)-Epoxy Prostaglandin E1,4TBDMS,isomer #1	CCCCC[C@@H](/C=C/[C@H]1C(CC2OC2CCCC(=O)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	3750.4	Semi standard non polar	33892256
5(6)-Epoxy Prostaglandin E1,4TBDMS,isomer #1	CCCCC[C@@H](/C=C/[C@H]1C(CC2OC2CCCC(=O)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	3623.9	Standard non polar	33892256
5(6)-Epoxy Prostaglandin E1,4TBDMS,isomer #1	CCCCC[C@@H](/C=C/[C@H]1C(CC2OC2CCCC(=O)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	3358.3	Standard polar	33892256
5(6)-Epoxy Prostaglandin E1,4TBDMS,isomer #2	CCCCC[C@@H](/C=C/[C@H]1[C@H](CC2OC2CCCC(=O)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	3724.8	Semi standard non polar	33892256
5(6)-Epoxy Prostaglandin E1,4TBDMS,isomer #2	CCCCC[C@@H](/C=C/[C@H]1[C@H](CC2OC2CCCC(=O)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	3387.6	Standard non polar	33892256
5(6)-Epoxy Prostaglandin E1,4TBDMS,isomer #2	CCCCC[C@@H](/C=C/[C@H]1[C@H](CC2OC2CCCC(=O)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	3390.5	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 5(6)-Epoxy Prostaglandin E1 GC-MS (Non-derivatized) - 70eV, Positive	splash10-0zi4-7496000000-3bff3268fb04e6947586	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5(6)-Epoxy Prostaglandin E1 GC-MS (3 TMS) - 70eV, Positive	splash10-0300-3101190000-1d20222e66051e6420e3	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5(6)-Epoxy Prostaglandin E1 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 - 5(6)-Epoxy Prostaglandin E1 10V, Positive-QTOF	splash10-0ue9-0019000000-b94ef168749915c9de69	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5(6)-Epoxy Prostaglandin E1 20V, Positive-QTOF	splash10-0089-7089000000-9e454f72bc04bafd61ba	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5(6)-Epoxy Prostaglandin E1 40V, Positive-QTOF	splash10-0076-9220000000-19f96e85d854608c62eb	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5(6)-Epoxy Prostaglandin E1 10V, Negative-QTOF	splash10-014j-0019000000-832479c0b76a2e3c2770	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5(6)-Epoxy Prostaglandin E1 20V, Negative-QTOF	splash10-052b-3149000000-e35e858f84fdb177b96d	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5(6)-Epoxy Prostaglandin E1 40V, Negative-QTOF	splash10-052f-9351000000-972753fce2c51f6e475b	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5(6)-Epoxy Prostaglandin E1 10V, Negative-QTOF	splash10-000t-0009000000-6a1d9f97601118e06e05	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5(6)-Epoxy Prostaglandin E1 20V, Negative-QTOF	splash10-0a4j-2494000000-aa127ee2ff08ffb98c92	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5(6)-Epoxy Prostaglandin E1 40V, Negative-QTOF	splash10-0a4m-9300000000-ee4fec54e3b5e833b537	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5(6)-Epoxy Prostaglandin E1 10V, Positive-QTOF	splash10-001i-0019000000-554e34732b8a2738a4e8	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5(6)-Epoxy Prostaglandin E1 20V, Positive-QTOF	splash10-001i-7149000000-5d2c5df897244b7db37d	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5(6)-Epoxy Prostaglandin E1 40V, Positive-QTOF	splash10-052f-9200000000-99091618e9dd700bc96e	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

FDB028774

KNApSAcK ID

Not Available

Chemspider ID

35032400

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

53481368

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487 ]
Watson AD: Thematic review series: systems biology approaches to metabolic and cardiovascular disorders. Lipidomics: a global approach to lipid analysis in biological systems. J Lipid Res. 2006 Oct;47(10):2101-11. Epub 2006 Aug 10. [PubMed:16902246 ]
Sethi JK, Vidal-Puig AJ: Thematic review series: adipocyte biology. Adipose tissue function and plasticity orchestrate nutritional adaptation. J Lipid Res. 2007 Jun;48(6):1253-62. Epub 2007 Mar 20. [PubMed:17374880 ]
Lingwood D, Simons K: Lipid rafts as a membrane-organizing principle. Science. 2010 Jan 1;327(5961):46-50. doi: 10.1126/science.1174621. [PubMed:20044567 ]
Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.

Showing metabocard for 5(6)-Epoxy Prostaglandin E1 (HMDB0012110)

MOL for HMDB0012110 (5(6)-Epoxy Prostaglandin E1)

3D MOL for HMDB0012110 (5(6)-Epoxy Prostaglandin E1)

3D SDF for HMDB0012110 (5(6)-Epoxy Prostaglandin E1)

3D-SDF for HMDB0012110 (5(6)-Epoxy Prostaglandin E1)

PDB for HMDB0012110 (5(6)-Epoxy Prostaglandin E1)

3D PDB for HMDB0012110 (5(6)-Epoxy Prostaglandin E1)

SMILES for HMDB0012110 (5(6)-Epoxy Prostaglandin E1)

INCHI for HMDB0012110 (5(6)-Epoxy Prostaglandin E1)

Structure for HMDB0012110 (5(6)-Epoxy Prostaglandin E1)

3D Structure for HMDB0012110 (5(6)-Epoxy Prostaglandin E1)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra