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Showing NP-Card for Prostaglandin E-2 (NP0338702)

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Record Information
Version2.0
Created at2024-09-11 17:07:50 UTC
Updated at2024-09-11 17:07:51 UTC
NP-MRD IDNP0338702
Secondary Accession NumbersNone
Natural Product Identification
Common NameProstaglandin E-2
DescriptionProstaglandin E-2 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. Based on a literature review very few articles have been published on Prostaglandin E-2.
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0338702 (Prostaglandin E-2)


  Mrv2104 05262319402D          

 25 25  0  0  0  0            999 V2000
    2.6863   -0.5209    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2853    0.2009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6061    1.0021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8843    1.4031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8843    2.2853    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2051    2.2051    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9269    1.0021    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2051    1.4031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.8417    1.4031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8417    2.2051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1200    2.6061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6011    2.2051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6011    1.4031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2427    1.0021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4833    0.2009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8417   -0.2001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8417   -1.0021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1207   -1.4031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1207   -2.2051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8417   -2.6061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4833   -2.2051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2051   -2.6061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9269   -2.2051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6011   -1.0021    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
  2 16  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4 15  1  0  0  0  0
  6  8  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
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 13 14  1  0  0  0  0
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 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
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 19 20  1  0  0  0  0
 19 25  1  0  0  0  0
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 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
M  END
Download

3D MOL for NP0338702 (Prostaglandin E-2)

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3D SDF for NP0338702 (Prostaglandin E-2)

  Mrv2104 05262319402D          

 25 25  0  0  0  0            999 V2000
    2.6863   -0.5209    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2853    0.2009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6061    1.0021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8843    1.4031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8843    2.2853    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2051    2.2051    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9269    1.0021    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2051    1.4031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5635    1.0021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8417    1.4031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8417    2.2051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1200    2.6061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6011    2.2051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6011    1.4031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2427    1.0021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4833    0.2009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8417   -0.2001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8417   -1.0021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1207   -1.4031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1207   -2.2051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8417   -2.6061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4833   -2.2051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2051   -2.6061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9269   -2.2051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6011   -1.0021    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
  2 16  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4 15  1  0  0  0  0
  6  8  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  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
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 25  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  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0338702

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCCC(O)\C=C\C1C(O)CC(=O)C1C\C=C/CCCC(O)=O

> <INCHI_IDENTIFIER>
InChI=1/C20H32O5/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/h4,7,12-13,15-17,19,21,23H,2-3,5-6,8-11,14H2,1H3,(H,24,25)/b7-4-,13-12+

> <INCHI_KEY>
XEYBRNLFEZDVAW-ZQDYKODVNA-N

> <FORMULA>
C20H32O5

> <MOLECULAR_WEIGHT>
352.471

> <EXACT_MASS>
352.22497413

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
57

> <JCHEM_AVERAGE_POLARIZABILITY>
40.60339395960381

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(5Z)-7-{3-hydroxy-2-[(1E)-3-hydroxyoct-1-en-1-yl]-5-oxocyclopentyl}hept-5-enoic acid

> <JCHEM_LOGP>
3.2252701369999994

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
14.688647998816306

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.303359525645325

> <JCHEM_PKA_STRONGEST_BASIC>
-1.6263175986188916

> <JCHEM_POLAR_SURFACE_AREA>
94.83

> <JCHEM_REFRACTIVITY>
99.4351

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
(5Z)-7-{3-hydroxy-2-[(1E)-3-hydroxyoct-1-en-1-yl]-5-oxocyclopentyl}hept-5-enoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for NP0338702 (Prostaglandin E-2)
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PDB for NP0338702 (Prostaglandin E-2)
HEADER    PROTEIN                                 26-MAY-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   26-MAY-23         0                                  
HETATM    1  O   UNK     0       5.014  -0.972   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0       4.266   0.375   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.865   1.871   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       3.517   2.619   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0       3.517   4.266   0.000  0.00  0.00           O+0
HETATM    6  O   UNK     0      -4.116   4.116   0.000  0.00  0.00           O+0
HETATM    7  O   UNK     0      -5.464   1.871   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      -4.116   2.619   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -2.919   1.871   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.571   2.619   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -1.571   4.116   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -0.224   4.865   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.122   4.116   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.122   2.619   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.320   1.871   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.769   0.375   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       1.571  -0.374   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       1.571  -1.871   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       0.225  -2.619   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       0.225  -4.116   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       1.571  -4.865   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       2.769  -4.116   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       4.116  -4.865   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       5.464  -4.116   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      -1.122  -1.871   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   16                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5   15                                                  
CONECT    5    4                                                            
CONECT    6    8                                                            
CONECT    7    8                                                            
CONECT    8    6    7    9                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15    4   14   16                                                  
CONECT   16    2   15   17                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20   25                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23                                                            
CONECT   25   19                                                            
MASTER        0    0    0    0    0    0    0    0   25    0   50    0
END

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3D PDB for NP0338702 (Prostaglandin E-2)
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SMILES for NP0338702 (Prostaglandin E-2)
CCCCCC(O)\C=C\C1C(O)CC(=O)C1C\C=C/CCCC(O)=O
Download
INCHI for NP0338702 (Prostaglandin E-2)
InChI=1/C20H32O5/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/h4,7,12-13,15-17,19,21,23H,2-3,5-6,8-11,14H2,1H3,(H,24,25)/b7-4-,13-12+
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View in JSmol
SynonymsNot Available
Chemical FormulaC20H32O5
Average Mass352.4710 Da
Monoisotopic Mass352.22497 Da
IUPAC Name(5Z)-7-{3-hydroxy-2-[(1E)-3-hydroxyoct-1-en-1-yl]-5-oxocyclopentyl}hept-5-enoic acid
Traditional Name(5Z)-7-{3-hydroxy-2-[(1E)-3-hydroxyoct-1-en-1-yl]-5-oxocyclopentyl}hept-5-enoic acid
CAS Registry NumberNot Available
SMILES
CCCCCC(O)\C=C\C1C(O)CC(=O)C1C\C=C/CCCC(O)=O
InChI Identifier
InChI=1/C20H32O5/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/h4,7,12-13,15-17,19,21,23H,2-3,5-6,8-11,14H2,1H3,(H,24,25)/b7-4-,13-12+
InChI KeyXEYBRNLFEZDVAW-ZQDYKODVNA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of OriginNot Available
Chemical Taxonomy
DescriptionThis compound 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.
KingdomOrganic compounds  
Super ClassLipids and lipid-like molecules  
ClassFatty Acyls  
Sub ClassEicosanoids  
Direct ParentProstaglandins and related compounds  
Alternative Parents
Substituents
  • Prostaglandin skeleton
    • 

  • Long-chain fatty acid
    • 

  • Hydroxy fatty acid
    • 

  • Cyclopentanol
    • 

  • Fatty acid
    • 

  • Unsaturated 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 FrameworkAliphatic homomonocyclic compounds
External DescriptorsNot Available
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP3.23ChemAxon
pKa (Strongest Acidic)4.3ChemAxon
pKa (Strongest Basic)-1.6ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area94.83 ŲChemAxon
Rotatable Bond Count12ChemAxon
Refractivity99.44 m³·mol⁻¹ChemAxon
Polarizability40.6 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkProstaglandin E2  
METLIN IDNot Available
PubChem CompoundNot Available
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References