Np mrd loader

Showing NP-Card for 9(10)-EpODE (NP0338804)

Jump To Section:
IdentificationSpectraBioTaxonomyChemoTaxonomyPhysical propertiesLinksReferencesXML
Record Information
Version2.0
Created at2024-09-11 17:54:21 UTC
Updated at2024-09-11 17:54:21 UTC
NP-MRD IDNP0338804
Secondary Accession NumbersNone
Natural Product Identification
Common Name9(10)-EpODE
Description 9(10)-EpODE was first documented in 2021 (PMID: 33782432). Based on a literature review a small amount of articles have been published on 9(10)-EpODE (PMID: 38338410) (PMID: 33625776).
Structure
Thumb
MOLSDFPDBSMILESInChI

MOL for NP0338804 (9(10)-EpODE)


  Mrv2104 05262320262D          

 21 21  0  0  0  0            999 V2000
   -3.4618    0.2211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4618   -0.6039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7474   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7474   -1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0329   -2.2539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3184   -1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6039   -2.2539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1105   -1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1105   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3020   -0.3020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5230   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664    0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3809   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0954    0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8099   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5243    0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2388   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9533    0.1105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2388   -1.1270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  2  1  4  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  6  5  1  4  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  1  0  0  0  0
 10 11  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 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
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  2  0  0  0  0
M  END
Download

3D MOL for NP0338804 (9(10)-EpODE)

Download
3D SDF for NP0338804 (9(10)-EpODE)

  Mrv2104 05262320262D          

 21 21  0  0  0  0            999 V2000
   -3.4618    0.2211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4618   -0.6039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7474   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7474   -1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0329   -2.2539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3184   -1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6039   -2.2539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1105   -1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1105   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3020   -0.3020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5230   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664    0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3809   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0954    0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8099   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5243    0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2388   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9533    0.1105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2388   -1.1270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  2  1  4  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  6  5  1  4  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  1  0  0  0  0
 10 11  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 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
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0338804

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCC=CCC=CCC1OC1CCCCCCCC(O)=O

> <INCHI_IDENTIFIER>
InChI=1/C18H30O3/c1-2-3-4-5-7-10-13-16-17(21-16)14-11-8-6-9-12-15-18(19)20/h3-4,7,10,16-17H,2,5-6,8-9,11-15H2,1H3,(H,19,20)

> <INCHI_KEY>
JTEGNNHWOIJBJZ-UHFFFAOYNA-N

> <FORMULA>
C18H30O3

> <MOLECULAR_WEIGHT>
294.435

> <EXACT_MASS>
294.219494826

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
51

> <JCHEM_AVERAGE_POLARIZABILITY>
36.84201864484615

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
8-[3-(octa-2,5-dien-1-yl)oxiran-2-yl]octanoic acid

> <JCHEM_LOGP>
5.121958232666666

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.615325352098631

> <JCHEM_PKA_STRONGEST_BASIC>
-4.204825775766038

> <JCHEM_POLAR_SURFACE_AREA>
49.83

> <JCHEM_REFRACTIVITY>
88.0397

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
8-[3-(octa-2,5-dien-1-yl)oxiran-2-yl]octanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

Download
3D-SDF for NP0338804 (9(10)-EpODE)
Download
PDB for NP0338804 (9(10)-EpODE)
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      -6.462   0.413   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -6.462  -1.127   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -5.128  -1.897   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -5.128  -3.437   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -3.795  -4.207   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -2.461  -3.437   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.127  -4.207   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.206  -3.437   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.206  -1.897   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      -0.564  -0.564   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       0.976  -0.564   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.310   0.206   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       3.644  -0.564   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.977   0.206   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       6.311  -0.564   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       7.645   0.206   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       8.978  -0.564   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      10.312   0.206   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      11.646  -0.564   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      12.979   0.206   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0      11.646  -2.104   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   11                                                  
CONECT   10    9   11                                                       
CONECT   11   10    9   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   21                                                  
CONECT   20   19                                                            
CONECT   21   19                                                            
MASTER        0    0    0    0    0    0    0    0   21    0   42    0
END

Download
3D PDB for NP0338804 (9(10)-EpODE)
Download
SMILES for NP0338804 (9(10)-EpODE)
CCC=CCC=CCC1OC1CCCCCCCC(O)=O
Download
INCHI for NP0338804 (9(10)-EpODE)
InChI=1/C18H30O3/c1-2-3-4-5-7-10-13-16-17(21-16)14-11-8-6-9-12-15-18(19)20/h3-4,7,10,16-17H,2,5-6,8-9,11-15H2,1H3,(H,19,20)
Download
View in JSmol
SynonymsNot Available
Chemical FormulaC18H30O3
Average Mass294.4350 Da
Monoisotopic Mass294.21949 Da
IUPAC Name8-[3-(octa-2,5-dien-1-yl)oxiran-2-yl]octanoic acid
Traditional Name8-[3-(octa-2,5-dien-1-yl)oxiran-2-yl]octanoic acid
CAS Registry NumberNot Available
SMILES
CCC=CCC=CCC1OC1CCCCCCCC(O)=O
InChI Identifier
InChI=1/C18H30O3/c1-2-3-4-5-7-10-13-16-17(21-16)14-11-8-6-9-12-15-18(19)20/h3-4,7,10,16-17H,2,5-6,8-9,11-15H2,1H3,(H,19,20)
InChI KeyJTEGNNHWOIJBJZ-UHFFFAOYNA-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 medium-chain fatty acids. These are fatty acids with an aliphatic tail that contains between 4 and 12 carbon atoms.
KingdomOrganic compounds  
Super ClassLipids and lipid-like molecules  
ClassFatty Acyls  
Sub ClassFatty acids and conjugates  
Direct ParentMedium-chain fatty acids  
Alternative Parents
Substituents
  • Medium-chain fatty acid
    • 

  • Epoxy fatty acid
    • 

  • Heterocyclic fatty acid
    • 

  • Carboxylic acid derivative
    • 

  • Carboxylic acid
    • 

  • Dialkyl ether
    • 

  • Oxirane
    • 

  • Ether
    • 

  • Monocarboxylic acid or derivatives
    • 

  • Oxacycle
    • 

  • Organoheterocyclic compound
    • 

  • Organic oxide
    • 

  • Carbonyl group
    • 

  • Organooxygen compound
    • 

  • Hydrocarbon derivative
    • 

  • Organic oxygen compound
    • 

  • Aliphatic heteromonocyclic compound
Molecular FrameworkAliphatic heteromonocyclic 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
logP5.12ChemAxon
pKa (Strongest Acidic)4.62ChemAxon
pKa (Strongest Basic)-4.2ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area49.83 ŲChemAxon
Rotatable Bond Count13ChemAxon
Refractivity88.04 m³·mol⁻¹ChemAxon
Polarizability36.84 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
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 LinkNot Available
METLIN IDNot Available
PubChem CompoundNot Available
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. Wei J, Xu R, Zhang Y, Zhao L, Li S, Zhao Z: Ultra-High-Performance Liquid Chromatography-Electrospray Ionization-High-Resolution Mass Spectrometry for Distinguishing the Origin of Ellagic Acid Extracts: Pomegranate Peels or Gallnuts. Molecules. 2024 Jan 31;29(3):666. doi: 10.3390/molecules29030666. [PubMed:38338410  ] 
  2. Tiwari S, Yang J, Morisseau C, Durbin-Johnson B, Hammock BD, Gomes AV: Ibuprofen alters epoxide hydrolase activity and epoxy-oxylipin metabolites associated with different metabolic pathways in murine livers. Sci Rep. 2021 Mar 29;11(1):7042. doi: 10.1038/s41598-021-86284-1. [PubMed:33782432  ] 
  3. Walker RE, Savinova OV, Pedersen TL, Newman JW, Shearer GC: Effects of inflammation and soluble epoxide hydrolase inhibition on oxylipin composition of very low-density lipoproteins in isolated perfused rat livers. Physiol Rep. 2021 Feb;9(4):e14480. doi: 10.14814/phy2.14480. [PubMed:33625776  ]