Showing NP-Card for 19(20)-EpDPE (NP0339364)

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Record Information
Version2.0
Created at2024-09-11 21:27:35 UTC
Updated at2024-09-11 21:27:35 UTC
NP-MRD IDNP0339364
Secondary Accession NumbersNone
Natural Product Identification
Common Name19(20)-EpDPE
Description 19(20)-EpDPE was first documented in 2022 (PMID: 36077177). Based on a literature review very few articles have been published on 19(20)-EpDPE.
Structure
Thumb
MOLSDFPDBSMILESInChI

MOL for NP0339364 (19(20)-EpDPE)

  Mrv2104 05262323592D          

 25 25  0  0  0  0            999 V2000
    5.7051  -10.6232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4196  -10.2107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1341  -10.6232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9591  -10.6232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6736  -10.2107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3880  -10.6232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1025  -10.6232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8170  -10.2107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5314  -10.6232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2459  -10.6232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9604  -10.2107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6749  -10.6232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3894  -10.6232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1038  -10.2107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8183  -10.6232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5328  -10.6232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2472  -10.2107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9617  -10.6232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6762  -10.6232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3907  -10.2107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1052  -10.6232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8197  -10.2107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5341  -10.6232    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.8197   -9.3857    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5466  -11.3377    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  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  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  2  0  0  0  0
 25  3  1  0  0  0  0
 25  4  1  0  0  0  0
M  END
Download

3D MOL for NP0339364 (19(20)-EpDPE)

Download
3D SDF for NP0339364 (19(20)-EpDPE)
  Mrv2104 05262323592D          

 25 25  0  0  0  0            999 V2000
    5.7051  -10.6232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4196  -10.2107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1341  -10.6232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9591  -10.6232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6736  -10.2107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3880  -10.6232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1025  -10.6232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8170  -10.2107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5314  -10.6232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2459  -10.6232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9604  -10.2107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6749  -10.6232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3894  -10.6232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1038  -10.2107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8183  -10.6232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5328  -10.6232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2472  -10.2107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9617  -10.6232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6762  -10.6232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3907  -10.2107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1052  -10.6232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8197  -10.2107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5341  -10.6232    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.8197   -9.3857    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5466  -11.3377    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  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  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  2  0  0  0  0
 25  3  1  0  0  0  0
 25  4  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0339364

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCC1OC1C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCC(O)=O

> <INCHI_IDENTIFIER>
InChI=1/C22H32O3/c1-2-20-21(25-20)18-16-14-12-10-8-6-4-3-5-7-9-11-13-15-17-19-22(23)24/h3-4,7-10,13-16,20-21H,2,5-6,11-12,17-19H2,1H3,(H,23,24)/b4-3-,9-7-,10-8-,15-13-,16-14-

> <INCHI_KEY>
OSXOPUBJJDUAOJ-MBYQGORINA-N

> <FORMULA>
C22H32O3

> <MOLECULAR_WEIGHT>
344.495

> <EXACT_MASS>
344.23514489

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
57

> <JCHEM_AVERAGE_POLARIZABILITY>
40.01894903502075

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(4Z,7Z,10Z,13Z,16Z)-18-(3-ethyloxiran-2-yl)octadeca-4,7,10,13,16-pentaenoic acid

> <JCHEM_LOGP>
5.814467922666665

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.8854984146981835

> <JCHEM_PKA_STRONGEST_BASIC>
-4.204751930851099

> <JCHEM_POLAR_SURFACE_AREA>
49.83

> <JCHEM_REFRACTIVITY>
109.79350000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(4Z,7Z,10Z,13Z,16Z)-18-(3-ethyloxiran-2-yl)octadeca-4,7,10,13,16-pentaenoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

Download
3D-SDF for NP0339364 (19(20)-EpDPE)
Download
PDB for NP0339364 (19(20)-EpDPE)
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  C   UNK     0      10.650 -19.830   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      11.983 -19.060   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      13.317 -19.830   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      14.857 -19.830   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      16.191 -19.060   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      17.524 -19.830   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      18.858 -19.830   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      20.192 -19.060   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      21.525 -19.830   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      22.859 -19.830   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      24.193 -19.060   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      25.526 -19.830   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      26.860 -19.830   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      28.194 -19.060   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      29.527 -19.830   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      30.861 -19.830   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      32.195 -19.060   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      33.529 -19.830   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      34.862 -19.830   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      36.196 -19.060   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      37.530 -19.830   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      38.863 -19.060   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      40.197 -19.830   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0      38.863 -17.520   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0      14.087 -21.164   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   25                                                  
CONECT    4    3    5   25                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    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   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22                                                            
CONECT   25    3    4                                                       
MASTER        0    0    0    0    0    0    0    0   25    0   50    0
END

Download
3D PDB for NP0339364 (19(20)-EpDPE)
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SMILES for NP0339364 (19(20)-EpDPE)
CCC1OC1C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCC(O)=O
Download
INCHI for NP0339364 (19(20)-EpDPE)
InChI=1/C22H32O3/c1-2-20-21(25-20)18-16-14-12-10-8-6-4-3-5-7-9-11-13-15-17-19-22(23)24/h3-4,7-10,13-16,20-21H,2,5-6,11-12,17-19H2,1H3,(H,23,24)/b4-3-,9-7-,10-8-,15-13-,16-14-
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View in JSmol
SynonymsNot Available
Chemical FormulaC22H32O3
Average Mass344.4950 Da
Monoisotopic Mass344.23514 Da
IUPAC Name(4Z,7Z,10Z,13Z,16Z)-18-(3-ethyloxiran-2-yl)octadeca-4,7,10,13,16-pentaenoic acid
Traditional Name(4Z,7Z,10Z,13Z,16Z)-18-(3-ethyloxiran-2-yl)octadeca-4,7,10,13,16-pentaenoic acid
CAS Registry NumberNot Available
SMILES
CCC1OC1C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCC(O)=O
InChI Identifier
InChI=1/C22H32O3/c1-2-20-21(25-20)18-16-14-12-10-8-6-4-3-5-7-9-11-13-15-17-19-22(23)24/h3-4,7-10,13-16,20-21H,2,5-6,11-12,17-19H2,1H3,(H,23,24)/b4-3-,9-7-,10-8-,15-13-,16-14-
InChI KeyOSXOPUBJJDUAOJ-MBYQGORINA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of OriginNot Available
Chemical Taxonomy
ClassificationNot classified
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
logP5.81ChemAxon
pKa (Strongest Acidic)4.89ChemAxon
pKa (Strongest Basic)-4.2ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area49.83 ŲChemAxon
Rotatable Bond Count14ChemAxon
Refractivity109.79 m³·mol⁻¹ChemAxon
Polarizability40.02 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
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 LinkNot Available
METLIN IDNot Available
PubChem CompoundNot Available
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. Watkins BA, Friedman AN, Kim J, Borkowski K, Kaiser S, Fiehn O, Newman JW: Blood Levels of Endocannabinoids, Oxylipins, and Metabolites Are Altered in Hemodialysis Patients. Int J Mol Sci. 2022 Aug 29;23(17):9781. doi: 10.3390/ijms23179781. [PubMed:36077177  ]