NP-MRD: Showing NP-Card for 13,14-Dihydro PGE1 (NP0087001)

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Record Information

Version

2.0

Created at

2022-05-11 16:37:00 UTC

Updated at

2022-05-11 16:37:00 UTC

NP-MRD ID

NP0087001

Secondary Accession Numbers

None

Natural Product Identification

Common Name

13,14-Dihydro PGE1

Description

13,14-Dihydro PGE1, also known as 13,14-dihydro-pge1 or PGE0, 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, 13,14-dihydro PGE1 is considered to be an eicosanoid lipid molecule. They derive from C-20 polyunsaturated fatty acids, mainly dihomo-gamma-linoleic (20:3N-6), arachidonic (20:4N-6), and eicosapentaenoic (20:5N-3) acids, through the action of cyclooxygenases-1 and -2 (COX-1 and COX-2). Isoprostanes are considered to be reliable markers of oxidant stress status and have been linked to inflammation, ischaemia-reperfusion, diabetes, cardiovascular disease, reproductive disorders and diabetes. 13,14-Dihydro PGE1 is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral. All eicosanoids function locally at the site of synthesis, through receptor-mediated G-protein linked signalling pathways. All mammalian cells except erythrocytes synthesize eicosanoids. Their activities are mediated through prostanoid-specific receptors and intracellular signalling pathways, whilst their biosynthesis and action are blocked by nonsteroidal antiinflammatory drugs (NSAID).

Structure

MOL 3D MOL SDF PDB SMILES InChI

     RDKit          3D

 61 61  0  0  0  0  0  0  0  0999 V2000
    7.6270    0.5743   -0.6496 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6397   -0.1566    0.2343 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3809    0.7042    0.4743 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7093    1.0182   -0.8102 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4895    1.8308   -0.8129 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2180    1.3528   -0.2420 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2497    2.3654   -0.3478 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2160    0.6239    1.0489 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8232    0.2666    1.5121 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0474   -0.6066    0.5811 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6741   -1.9360    0.3051 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1569   -2.4569   -0.8804 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1562   -2.8570    1.4212 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2764   -2.4482    1.4273 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2487   -3.1672    1.5327 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2348   -0.9696    1.2753 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4866   -0.4483    0.5932 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6863   -0.9405   -0.7774 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9026   -0.4248   -1.4503 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2395   -0.7547   -0.9643 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6965   -0.3722    0.3899 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6584    1.1036    0.6931 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5331    1.8649   -0.2328 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1766    2.1696   -1.3948 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7876    2.2500    0.2087 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6608    0.4206   -0.3089 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4284    1.6720   -0.6007 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5036    0.1822   -1.6862 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1412   -0.3518    1.1901 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3551   -1.1258   -0.2197 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7897    1.6311    0.9699 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8321    0.1808    1.2455 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5380    0.0313   -1.3276 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5124    1.4987   -1.4633 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2749    2.2410   -1.8572 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7769    2.8225   -0.2832 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8386    0.5791   -1.0385 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3700    2.9006   -1.1550 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8020   -0.3244    0.9086 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7025    1.1996    1.8259 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9077   -0.2186    2.4964 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2674    1.2121    1.6455 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2034   -0.0922   -0.3649 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7531   -1.9439    0.2291 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2804   -1.8631   -1.6561 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6208   -2.5483    2.3844 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2996   -3.9132    1.1814 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2898   -0.5632    2.3280 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2899   -0.6428    1.3027 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3513    0.6813    0.6271 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7211   -2.0669   -0.8339 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8001   -0.6069   -1.3871 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8632    0.7214   -1.5235 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8535   -0.6862   -2.5752 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0388   -0.4142   -1.7060 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3232   -1.9037   -1.0163 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8551   -0.5797    0.3527 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4018   -1.0295    1.2168 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6260    1.4581    0.5820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9713    1.2764    1.7397 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5277    1.5797    0.3687 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  1  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 25  1  0
 23 24  2  0
 16 10  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
  2 29  1  0
  2 30  1  0
  3 31  1  0
  3 32  1  0
  4 33  1  0
  4 34  1  0
  5 35  1  0
  5 36  1  0
  6 37  1  6
  7 38  1  0
  8 39  1  0
  8 40  1  0
  9 41  1  0
  9 42  1  0
 10 43  1  6
 11 44  1  6
 12 45  1  0
 13 46  1  0
 13 47  1  0
 16 48  1  1
 17 49  1  0
 17 50  1  0
 18 51  1  0
 18 52  1  0
 19 53  1  0
 19 54  1  0
 20 55  1  0
 20 56  1  0
 21 57  1  0
 21 58  1  0
 22 59  1  0
 22 60  1  0
 25 61  1  0
M  END

  Mrv0541 02231219342D          

 25 25  0  0  1  0            999 V2000
   23.4004  -13.8965    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.0508  -15.6035    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.9483  -11.1915    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.6898  -15.3399    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.1314  -13.9808    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.9483  -13.6666    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   21.2808  -14.1515    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   22.6157  -14.1515    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   21.9483  -12.8415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.3608  -14.9361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4962  -13.8965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5358  -14.9361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6627  -12.4290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8831  -14.4486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6627  -11.6040    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   19.0984  -14.1937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.3772  -11.1915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4853  -14.7457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.3772  -10.3665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7007  -14.4908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.0918   -9.9540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.0918   -9.1290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0876  -15.0428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.8062   -8.7165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3029  -14.7878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  8  1  1  6  0  0  0
  2 12  2  0  0  0  0
 15  3  1  1  0  0  0
  4 25  1  0  0  0  0
  5 25  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  1  0  0  0
  7 11  1  6  0  0  0
  7 12  1  0  0  0  0
  8 10  1  0  0  0  0
  9 13  1  0  0  0  0
 10 12  1  0  0  0  0
 11 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 19  1  0  0  0  0
 18 20  1  0  0  0  0
 19 21  1  0  0  0  0
 20 23  1  0  0  0  0
 21 22  1  0  0  0  0
 22 24  1  0  0  0  0
 23 25  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0087001

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C20H36O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h15-17,19,21,23H,2-14H2,1H3,(H,24,25)/t15-,16+,17+,19+/m0/s1

> <INCHI_KEY>
DPOINJQWXDTOSF-DODZYUBVSA-N

> <FORMULA>
C20H36O5

> <MOLECULAR_WEIGHT>
356.4968

> <EXACT_MASS>
356.256274262

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
42.63693590574394

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
7-[(1R,2R,3R)-3-hydroxy-2-[(3S)-3-hydroxyoctyl]-5-oxocyclopentyl]heptanoic acid

> <ALOGPS_LOGP>
3.38

> <JCHEM_LOGP>
3.793205990333333

> <ALOGPS_LOGS>
-3.67

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
14.739537460807526

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.3044813908247

> <JCHEM_PKA_STRONGEST_BASIC>
-1.2798515750505652

> <JCHEM_POLAR_SURFACE_AREA>
94.83000000000001

> <JCHEM_REFRACTIVITY>
97.3559

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.58e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
dihydro-pge1

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 23-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-FEB-12         0                                  
HETATM    1  O   UNK     0      43.681 -25.940   0.000  0.00  0.00           O+0
HETATM    2  O   UNK     0      39.295 -29.127   0.000  0.00  0.00           O+0
HETATM    3  O   UNK     0      40.970 -20.891   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0      29.288 -28.634   0.000  0.00  0.00           O+0
HETATM    5  O   UNK     0      30.112 -26.097   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0      40.970 -25.511   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      39.724 -26.416   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      42.216 -26.416   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      40.970 -23.971   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      41.740 -27.881   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      38.260 -25.940   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      40.200 -27.881   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      42.304 -23.201   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      37.115 -26.971   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      42.304 -21.661   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      35.650 -26.495   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      43.637 -20.891   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      34.506 -27.525   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      43.637 -19.351   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      33.041 -27.049   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      44.971 -18.581   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      44.971 -17.041   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      31.897 -28.080   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      46.305 -16.271   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      30.432 -27.604   0.000  0.00  0.00           C+0
CONECT    1    8                                                            
CONECT    2   12                                                            
CONECT    3   15                                                            
CONECT    4   25                                                            
CONECT    5   25                                                            
CONECT    6    7    8    9                                                  
CONECT    7    6   11   12                                                  
CONECT    8    1    6   10                                                  
CONECT    9    6   13                                                       
CONECT   10    8   12                                                       
CONECT   11    7   14                                                       
CONECT   12    2    7   10                                                  
CONECT   13    9   15                                                       
CONECT   14   11   16                                                       
CONECT   15    3   13   17                                                  
CONECT   16   14   18                                                       
CONECT   17   15   19                                                       
CONECT   18   16   20                                                       
CONECT   19   17   21                                                       
CONECT   20   18   23                                                       
CONECT   21   19   22                                                       
CONECT   22   21   24                                                       
CONECT   23   20   25                                                       
CONECT   24   22                                                            
CONECT   25    4    5   23                                                  
MASTER        0    0    0    0    0    0    0    0   25    0   50    0
END

View in JSmol

Synonyms

Value	Source
(15S)-Dihydroprostaglandin e1	HMDB
11,15-Dihydroxy-9-ketoprostanoate	HMDB
11,15-Dihydroxy-9-ketoprostanoic acid	HMDB
11a,15-Dihydroxy-9-oxoprostanoate	HMDB
11a,15-Dihydroxy-9-oxoprostanoic acid	HMDB
13,14-Dihydro-pge1	HMDB
13,14-Dihydroprostaglandin e1	HMDB
3-Hydroxy-2-(3-hydroxyoctyl)-5-oxo-cyclopentaneheptanoate	HMDB
3-Hydroxy-2-(3-hydroxyoctyl)-5-oxo-cyclopentaneheptanoic acid	HMDB
Dihydro-pge1	HMDB
Dihydroprostaglandin e1	HMDB
PGE0	HMDB
Prostaglandin e0	HMDB

Chemical Formula

C₂₀H₃₆O₅

Average Mass

356.4968 Da

Monoisotopic Mass

356.25627 Da

IUPAC Name

7-[(1R,2R,3R)-3-hydroxy-2-[(3S)-3-hydroxyoctyl]-5-oxocyclopentyl]heptanoic acid

Traditional Name

dihydro-pge1

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C20H36O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h15-17,19,21,23H,2-14H2,1H3,(H,24,25)/t15-,16+,17+,19+/m0/s1

InChI Key

DPOINJQWXDTOSF-DODZYUBVSA-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
Long-chain fatty acid
Hydroxy fatty acid
Cyclopentanol
Fatty acid
Cyclic alcohol
Ketone
Cyclic ketone
Secondary alcohol
Carboxylic acid
Carboxylic acid derivative
Monocarboxylic acid or derivatives
Alcohol
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Organooxygen compound
Carbonyl group
Aliphatic homomonocyclic compound

Molecular Framework

Aliphatic homomonocyclic compounds

External Descriptors

Prostaglandins (LMFA03010144 )

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	3.38	ALOGPS
logP	3.79	ChemAxon
logS	-3.7	ALOGPS
pKa (Strongest Acidic)	4.3	ChemAxon
pKa (Strongest Basic)	-1.3	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	94.83 Å²	ChemAxon
Rotatable Bond Count	14	ChemAxon
Refractivity	97.36 m³·mol⁻¹	ChemAxon
Polarizability	42.64 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

External Links

HMDB ID

HMDB0002689

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

FDB023045

KNApSAcK ID

Not Available

Chemspider ID

141668

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

161273

PDB ID

Not Available

ChEBI ID

1000694

Good Scents ID

Not Available

References

General References

Showing NP-Card for 13,14-Dihydro PGE1 (NP0087001)

MOL for NP0087001 (13,14-Dihydro PGE1)

3D MOL for NP0087001 (13,14-Dihydro PGE1)

3D SDF for NP0087001 (13,14-Dihydro PGE1)

3D-SDF for NP0087001 (13,14-Dihydro PGE1)

PDB for NP0087001 (13,14-Dihydro PGE1)

3D PDB for NP0087001 (13,14-Dihydro PGE1)

SMILES for NP0087001 (13,14-Dihydro PGE1)

INCHI for NP0087001 (13,14-Dihydro PGE1)

Structure for NP0087001 (13,14-Dihydro PGE1)

3D Structure for NP0087001 (13,14-Dihydro PGE1)