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Showing NP-Card for (all-Z)-13,16,19-Docosatrienoic acid (NP0334036)

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Record Information
Version2.0
Created at2024-09-09 21:46:19 UTC
Updated at2024-09-09 21:46:19 UTC
NP-MRD IDNP0334036
Secondary Accession NumbersNone
Natural Product Identification
Common Name(all-Z)-13,16,19-Docosatrienoic acid
DescriptionIsolated from rape seed oil. Found in lipids of egg yolk A poly-unsaturated fatty acid. Application of docosatrienic acid was shown to dose-dependently decrease the peak K+ current amplitide and accelerate the potassium activation and inactivation kinetics at all membrane potentials
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0334036 ((all-Z)-13,16,19-Docosatrienoic acid)


  Mrv2104 05252300182D          

 30 29  0  0  0  0            999 V2000
    3.3296    0.2724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0441   -0.1401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0441   -0.9651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7586   -1.3776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4730   -0.9651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4730   -0.1401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1875    0.2724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1875    1.0974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9020    1.5099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9020    2.3349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1875    2.7474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1875    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9020    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6164    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3309    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0454    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7599    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4743    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1888    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9033    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6177    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3322    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0467    3.9849    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3322    2.7474    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3296   -1.3776    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7586   -2.2026    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7586    0.2724    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9020   -0.1401    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6164    1.0974    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6164    2.7474    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 25  1  0  0  0  0
  3  4  2  0  0  0  0
  4 26  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6 27  1  0  0  0  0
  6  7  2  0  0  0  0
  7 28  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 29  1  0  0  0  0
  9 10  2  0  0  0  0
 10 30  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 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
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
M  END
Download

3D MOL for NP0334036 ((all-Z)-13,16,19-Docosatrienoic acid)

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3D SDF for NP0334036 ((all-Z)-13,16,19-Docosatrienoic acid)

  Mrv2104 05252300182D          

 30 29  0  0  0  0            999 V2000
    3.3296    0.2724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0441   -0.1401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0441   -0.9651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7586   -1.3776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4730   -0.9651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4730   -0.1401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1875    0.2724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1875    1.0974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9020    1.5099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9020    2.3349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1875    2.7474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1875    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9020    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6164    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3309    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0454    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7599    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4743    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1888    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9033    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6177    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3322    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0467    3.9849    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3322    2.7474    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3296   -1.3776    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7586   -2.2026    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7586    0.2724    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9020   -0.1401    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6164    1.0974    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6164    2.7474    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 25  1  0  0  0  0
  3  4  2  0  0  0  0
  4 26  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6 27  1  0  0  0  0
  6  7  2  0  0  0  0
  7 28  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 29  1  0  0  0  0
  9 10  2  0  0  0  0
 10 30  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 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
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0334036

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C22H38O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23)24/h3-4,6-7,9-10H,2,5,8,11-21H2,1H3,(H,23,24)/b4-3-,7-6+,10-9-

> <INCHI_KEY>
WBBQTNCISCKUMU-PCMISOECSA-N

> <FORMULA>
C22H38O2

> <MOLECULAR_WEIGHT>
334.544

> <EXACT_MASS>
334.287180464

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
62

> <JCHEM_AVERAGE_POLARIZABILITY>
43.02384847193015

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(13Z,16E,19Z)-docosa-13,16,19-trienoic acid

> <JCHEM_LOGP>
7.838229797666668

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.952019655228562

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
108.03939999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
17

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(13Z,16E,19Z)-docosa-13,16,19-trienoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

Download
3D-SDF for NP0334036 ((all-Z)-13,16,19-Docosatrienoic acid)
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PDB for NP0334036 ((all-Z)-13,16,19-Docosatrienoic acid)
HEADER    PROTEIN                                 25-MAY-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   25-MAY-23         0                                  
HETATM    1  C   UNK     0       6.215   0.508   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       7.549  -0.262   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       7.549  -1.802   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       8.883  -2.572   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      10.216  -1.802   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      10.216  -0.262   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      11.550   0.508   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      11.550   2.048   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      12.884   2.818   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      12.884   4.358   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      11.550   5.128   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      11.550   6.668   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      12.884   7.438   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      14.217   6.668   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      15.551   7.438   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      16.885   6.668   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      18.218   7.438   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      19.552   6.668   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      20.886   7.438   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      22.219   6.668   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      23.553   7.438   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      24.887   6.668   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      26.220   7.438   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0      24.887   5.128   0.000  0.00  0.00           O+0
HETATM   25  H   UNK     0       6.215  -2.572   0.000  0.00  0.00           H+0
HETATM   26  H   UNK     0       8.883  -4.112   0.000  0.00  0.00           H+0
HETATM   27  H   UNK     0       8.883   0.508   0.000  0.00  0.00           H+0
HETATM   28  H   UNK     0      12.884  -0.262   0.000  0.00  0.00           H+0
HETATM   29  H   UNK     0      14.217   2.048   0.000  0.00  0.00           H+0
HETATM   30  H   UNK     0      14.217   5.128   0.000  0.00  0.00           H+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2   25    4                                                  
CONECT    4    3   26    5                                                  
CONECT    5    4    6                                                       
CONECT    6    5   27    7                                                  
CONECT    7    6   28    8                                                  
CONECT    8    7    9                                                       
CONECT    9    8   29   10                                                  
CONECT   10    9   30   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                                                            
CONECT   26    4                                                            
CONECT   27    6                                                            
CONECT   28    7                                                            
CONECT   29    9                                                            
CONECT   30   10                                                            
MASTER        0    0    0    0    0    0    0    0   30    0   58    0
END

Download
3D PDB for NP0334036 ((all-Z)-13,16,19-Docosatrienoic acid)
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SMILES for NP0334036 ((all-Z)-13,16,19-Docosatrienoic acid)
[H]\C(CC)=C(/[H])C\C([H])=C(/[H])C\C([H])=C(\[H])CCCCCCCCCCCC(O)=O
Download
INCHI for NP0334036 ((all-Z)-13,16,19-Docosatrienoic acid)
InChI=1S/C22H38O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23)24/h3-4,6-7,9-10H,2,5,8,11-21H2,1H3,(H,23,24)/b4-3-,7-6+,10-9-
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View in JSmol
Synonyms
ValueSource
(all-Z)-13,16,19-DocosatrienoateGenerator
Chemical FormulaC22H38O2
Average Mass334.5440 Da
Monoisotopic Mass334.28718 Da
IUPAC Name(13Z,16E,19Z)-docosa-13,16,19-trienoic acid
Traditional Name(13Z,16E,19Z)-docosa-13,16,19-trienoic acid
CAS Registry NumberNot Available
SMILES
[H]\C(CC)=C(/[H])C\C([H])=C(/[H])C\C([H])=C(\[H])CCCCCCCCCCCC(O)=O
InChI Identifier
InChI=1S/C22H38O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23)24/h3-4,6-7,9-10H,2,5,8,11-21H2,1H3,(H,23,24)/b4-3-,7-6+,10-9-
InChI KeyWBBQTNCISCKUMU-PCMISOECSA-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 very long-chain fatty acids. These are fatty acids with an aliphatic tail that contains at least 22 carbon atoms.
KingdomOrganic compounds  
Super ClassLipids and lipid-like molecules  
ClassFatty Acyls  
Sub ClassFatty acids and conjugates  
Direct ParentVery long-chain fatty acids  
Alternative Parents
Substituents
  • Very 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
logP7.84ChemAxon
pKa (Strongest Acidic)4.95ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area37.3 ŲChemAxon
Rotatable Bond Count17ChemAxon
Refractivity108.04 m³·mol⁻¹ChemAxon
Polarizability43.02 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 CompoundNot Available
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available