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Showing NP-Card for Eicosadienoic acid (NP0333852)

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Record Information
Version2.0
Created at2024-09-09 20:56:51 UTC
Updated at2024-09-09 20:56:51 UTC
NP-MRD IDNP0333852
Secondary Accession NumbersNone
Natural Product Identification
Common NameEicosadienoic acid
DescriptionDihomo-linoleate (20:2N6) is a member of the class of compounds known as long-chain fatty acids. Long-chain fatty acids are fatty acids with an aliphatic tail that contains between 13 and 21 carbon atoms. Dihomo-linoleate (20:2N6) is practically insoluble (in water) and a weakly acidic compound (based on its pKa). Dihomo-linoleate (20:2N6) can be found in black walnut, which makes dihomo-linoleate (20:2N6) a potential biomarker for the consumption of this food product. Dihomo-linoleate (20:2N6) can be found primarily in blood and saliva.
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0333852 (Eicosadienoic acid)


  Mrv2104 05242323292D          

 26 25  0  0  0  0            999 V2000
    5.9961    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7105    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4250    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1395    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8539    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5684    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2829    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9974    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7118    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4263    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1408    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8552    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5697    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2842    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9987    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7131    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4276    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4276    3.4618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1421    3.0493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8565    3.4618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8565    4.2868    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.5710    3.0493    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.7131    5.5243    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.1421    4.6993    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.7131    3.0493    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.1421    2.2243    0.0000 H   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  1  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  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 23  1  0  0  0  0
 16 17  2  0  0  0  0
 17 24  1  0  0  0  0
 17 18  1  0  0  0  0
 18 25  1  0  0  0  0
 18 19  2  0  0  0  0
 19 26  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
M  END
Download

3D MOL for NP0333852 (Eicosadienoic acid)

Download
3D SDF for NP0333852 (Eicosadienoic acid)

  Mrv2104 05242323292D          

 26 25  0  0  0  0            999 V2000
    5.9961    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7105    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4250    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1395    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8539    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5684    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2829    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9974    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7118    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4263    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1408    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8552    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5697    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2842    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9987    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7131    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4276    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4276    3.4618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1421    3.0493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8565    3.4618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8565    4.2868    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.5710    3.0493    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.7131    5.5243    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.1421    4.6993    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.7131    3.0493    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.1421    2.2243    0.0000 H   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  1  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  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 23  1  0  0  0  0
 16 17  2  0  0  0  0
 17 24  1  0  0  0  0
 17 18  1  0  0  0  0
 18 25  1  0  0  0  0
 18 19  2  0  0  0  0
 19 26  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0333852

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]\C(CCCCCCCCCCCCCCC)=C(/[H])\C(\[H])=C(\[H])C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C20H36O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h16-19H,2-15H2,1H3,(H,21,22)/b17-16-,19-18-

> <INCHI_KEY>
LNAVIIOBBICBIS-BLLVGQQCSA-N

> <FORMULA>
C20H36O2

> <MOLECULAR_WEIGHT>
308.506

> <EXACT_MASS>
308.271530399

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
58

> <JCHEM_AVERAGE_POLARIZABILITY>
40.72857378616096

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2Z,4Z)-icosa-2,4-dienoic acid

> <JCHEM_LOGP>
7.670759270666665

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.714187204100332

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
97.69749999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
16

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(2Z,4Z)-icosa-2,4-dienoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

Download
3D-SDF for NP0333852 (Eicosadienoic acid)
Download
PDB for NP0333852 (Eicosadienoic acid)
HEADER    PROTEIN                                 24-MAY-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-MAY-23         0                                  
HETATM    1  C   UNK     0      11.193   8.002   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      12.526   8.772   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      13.860   8.002   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      15.194   8.772   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      16.527   8.002   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      17.861   8.772   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      19.195   8.002   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      20.528   8.772   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      21.862   8.002   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      23.196   8.772   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      24.529   8.002   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      25.863   8.772   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      27.197   8.002   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      28.530   8.772   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      29.864   8.002   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      31.198   8.772   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      32.532   8.002   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      32.532   6.462   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      33.865   5.692   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      35.199   6.462   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      35.199   8.002   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0      36.533   5.692   0.000  0.00  0.00           O+0
HETATM   23  H   UNK     0      31.198  10.312   0.000  0.00  0.00           H+0
HETATM   24  H   UNK     0      33.865   8.772   0.000  0.00  0.00           H+0
HETATM   25  H   UNK     0      31.198   5.692   0.000  0.00  0.00           H+0
HETATM   26  H   UNK     0      33.865   4.152   0.000  0.00  0.00           H+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                                                       
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   23   17                                                  
CONECT   17   16   24   18                                                  
CONECT   18   17   25   19                                                  
CONECT   19   18   26   20                                                  
CONECT   20   19   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20                                                            
CONECT   23   16                                                            
CONECT   24   17                                                            
CONECT   25   18                                                            
CONECT   26   19                                                            
MASTER        0    0    0    0    0    0    0    0   26    0   50    0
END

Download
3D PDB for NP0333852 (Eicosadienoic acid)
Download
SMILES for NP0333852 (Eicosadienoic acid)
[H]\C(CCCCCCCCCCCCCCC)=C(/[H])\C(\[H])=C(\[H])C(O)=O
Download
INCHI for NP0333852 (Eicosadienoic acid)
InChI=1S/C20H36O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h16-19H,2-15H2,1H3,(H,21,22)/b17-16-,19-18-
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View in JSmol
Synonyms
ValueSource
all-cis-EicosadienoateGenerator
Chemical FormulaC20H36O2
Average Mass308.5060 Da
Monoisotopic Mass308.27153 Da
IUPAC Name(2Z,4Z)-icosa-2,4-dienoic acid
Traditional Name(2Z,4Z)-icosa-2,4-dienoic acid
CAS Registry NumberNot Available
SMILES
[H]\C(CCCCCCCCCCCCCCC)=C(/[H])\C(\[H])=C(\[H])C(O)=O
InChI Identifier
InChI=1S/C20H36O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h16-19H,2-15H2,1H3,(H,21,22)/b17-16-,19-18-
InChI KeyLNAVIIOBBICBIS-BLLVGQQCSA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of OriginNot Available
Chemical Taxonomy
Description Belongs to the class of organic compounds known as long-chain fatty acids. These are fatty acids with an aliphatic tail that contains between 13 and 21 carbon atoms.
KingdomOrganic compounds  
Super ClassLipids and lipid-like molecules  
ClassFatty Acyls  
Sub ClassFatty acids and conjugates  
Direct ParentLong-chain fatty acids  
Alternative Parents
Substituents
  • Long-chain fatty acid
    • 

  • Unsaturated fatty acid
    • 

  • Straight chain fatty acid
    • 

  • Monocarboxylic acid or derivatives
    • 

  • Carboxylic acid
    • 

  • Carboxylic acid derivative
    • 

  • Organic oxygen compound
    • 

  • Organic oxide
    • 

  • Hydrocarbon derivative
    • 

  • Organooxygen compound
    • 

  • Carbonyl group
    • 

  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic 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
logP7.67ChemAxon
pKa (Strongest Acidic)4.71ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area37.3 ŲChemAxon
Rotatable Bond Count16ChemAxon
Refractivity97.7 m³·mol⁻¹ChemAxon
Polarizability40.73 ųChemAxon
Number of Rings0ChemAxon
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 Compound129726476  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References