NP-MRD: Showing NP-Card for 5(6)-Epoxy Prostaglandin E1 (NP0091921)

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Record Information

Version

2.0

Created at

2022-05-11 18:52:05 UTC

Updated at

2022-05-11 18:52:05 UTC

NP-MRD ID

NP0091921

Secondary Accession Numbers

None

Natural Product Identification

Common Name

5(6)-Epoxy Prostaglandin E1

Description

5(6)-Epoxy Prostaglandin E1, also known as 5(6)-epoxy PGE1 or prostaglandins, belongs to the class of organic compounds known as prostaglandins and related compounds. These are unsaturated carboxylic acids consisting of a 20 carbon skeleton that also contains a five member ring, and are based upon the fatty acid arachidonic acid. Thus, 5(6)-epoxy prostaglandin E1 is considered to be an eicosanoid lipid molecule. 5(6)-Epoxy Prostaglandin E1 were originally shown to be synthesized in the prostate gland, thromboxanes from platelets (thrombocytes) and leukotrienes from leukocytes, hence the derivation of their names. 5(6)-Epoxy Prostaglandin E1 are eicosanoids. 5(6)-Epoxy Prostaglandin E1 is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral. All mammalian cells except erythrocytes synthesize eicosanoids. All eicosanoids function locally at the site of synthesis, through receptor-mediated G-protein linked signaling pathways. The eicosanoids consist of the 5(6)-Epoxy Prostaglandin E1 (PGs), thromboxanes (TXs), leukotrienes (LTs), and lipoxins (LXs). The PGs and TXs are collectively identified as prostanoids.

Structure

MOL 3D MOL SDF 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

     RDKit          3D

 58 59  0  0  0  0  0  0  0  0999 V2000
   -6.3913    2.6975    0.0221 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0825    1.2542   -0.2282 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2220    0.6441    0.8686 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9841   -0.7825    0.5099 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1715   -1.5737    1.4659 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7851   -1.0968    1.7188 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7185    0.1786    2.2450 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9141   -1.1993    0.4874 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6103   -1.0012    0.5621 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2502   -1.0952   -0.6151 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4331   -1.4577   -1.8783 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3955   -1.1353   -2.9750 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4684   -2.9763   -1.8323 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9193   -3.2776   -1.3735 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5590   -4.2486   -1.6919 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3193   -2.1625   -0.4760 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6408   -1.6224   -0.9652 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0964   -0.4233   -0.2019 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3178   -0.5089    1.1690 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4757   -0.5421    0.4051 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.3568    0.6824    0.3416 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7816    1.8607    1.0335 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6922    3.0543    0.9505 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9528    3.5316   -0.4128 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4018    3.0112   -1.3955 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8300    4.5823   -0.6078 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6668    3.3472   -0.5309 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4121    2.9186   -0.3306 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3347    2.9120    1.1149 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9766    0.6138   -0.3326 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5318    1.1715   -1.1973 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2580    1.2019    0.9134 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7245    0.7852    1.8370 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5196   -0.8658   -0.5015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9844   -1.2804    0.4207 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1396   -2.6286    1.1092 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7166   -1.6069    2.4554 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3087   -1.7891    2.4664 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8668    0.6402    2.0039 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4450   -1.4396   -0.4141 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2100   -0.7608    1.5659 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7887   -0.1220   -0.7292 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4173   -1.0190   -2.0118 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5406   -1.8946   -3.5712 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1548   -3.3232   -1.0485 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6968   -3.3723   -2.8234 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3611   -2.4652    0.5779 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4278   -2.3847   -0.9951 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5224   -1.2875   -2.0368 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7808    0.5955   -0.5253 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0022   -1.4965    0.3893 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5674    0.8589   -0.7241 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3544    0.3982    0.7847 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4483    1.6604    2.0649 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8360    2.1693    0.4942 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6822    2.7542    1.3977 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2290    3.8653    1.5616 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6148    5.4506   -0.1402 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 26  1  0
 24 25  2  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  6
 11 43  1  6
 12 44  1  0
 13 45  1  0
 13 46  1  0
 16 47  1  1
 17 48  1  0
 17 49  1  0
 18 50  1  1
 20 51  1  6
 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>
NP0091921

> <DATABASE_NAME>
NP-MRD

> <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

$$$$

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

View in JSmol

Synonyms

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

Chemical Formula

C₂₀H₃₂O₆

Average Mass

368.4645 Da

Monoisotopic Mass

368.21989 Da

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

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Anas platyrhynchos	FooDB	FooDB
Anatidae	FooDB	FooDB
Anser anser	FooDB	FooDB
Bison bison	FooDB	FooDB
Bos taurus	FooDB	FooDB
Bos taurus X Bison bison	FooDB	FooDB
Bubalus bubalis	FooDB	FooDB
Capra aegagrus hircus	FooDB	FooDB
Cervidae	FooDB	FooDB
Cervus canadensis	FooDB	FooDB
Columba	FooDB	FooDB
Columbidae	FooDB	FooDB
Dromaius novaehollandiae	FooDB	FooDB
Equus caballus	FooDB	FooDB
Gallus gallus	FooDB	FooDB
Lagopus muta	FooDB	FooDB
Leporidae	FooDB	FooDB
Lepus timidus	FooDB	FooDB
Melanitta fusca	FooDB	FooDB
Meleagris gallopavo	FooDB	FooDB
Numida meleagris	FooDB	FooDB
Odocoileus	FooDB	FooDB
Oryctolagus	FooDB	FooDB
Ovis aries	FooDB	FooDB
Phasianidae	FooDB	FooDB
Phasianus colchicus	FooDB	FooDB
Struthio camelus	FooDB	FooDB
Sus scrofa	FooDB	FooDB
Sus scrofa domestica	FooDB	FooDB

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

Physical Properties

State

Not Available

Experimental 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

Predicted Properties

Property	Value	Source
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

External Links

HMDB ID

HMDB0012110

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

FDB028774

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

C04741

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

Good Scents ID

Not Available

References

General References

Showing NP-Card for 5(6)-Epoxy Prostaglandin E1 (NP0091921)

MOL for NP0091921 (5(6)-Epoxy Prostaglandin E1)

3D MOL for NP0091921 (5(6)-Epoxy Prostaglandin E1)

3D SDF for NP0091921 (5(6)-Epoxy Prostaglandin E1)

3D-SDF for NP0091921 (5(6)-Epoxy Prostaglandin E1)

PDB for NP0091921 (5(6)-Epoxy Prostaglandin E1)

3D PDB for NP0091921 (5(6)-Epoxy Prostaglandin E1)

SMILES for NP0091921 (5(6)-Epoxy Prostaglandin E1)

INCHI for NP0091921 (5(6)-Epoxy Prostaglandin E1)

Structure for NP0091921 (5(6)-Epoxy Prostaglandin E1)

3D Structure for NP0091921 (5(6)-Epoxy Prostaglandin E1)