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Showing NP-Card for 5Z,13Z-Docosadienoic acid (NP0341334)

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Record Information
Version2.0
Created at2024-09-12 08:41:00 UTC
Updated at2024-09-12 08:41:00 UTC
NP-MRD IDNP0341334
Secondary Accession NumbersNone
Natural Product Identification
Common Name5Z,13Z-Docosadienoic acid
Description It was first documented in 2008 (PMID: 18522410).
Structure
Thumb
MOLSDFPDBSMILESInChI

MOL for NP0341334 (5Z,13Z-Docosadienoic acid)


  Mrv1652304032019092D          

 24 23  0  0  0  0            999 V2000
    9.1505   -0.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8650    0.2001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5568   -0.2492    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8650    1.0251    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4360    0.2001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7215   -0.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0297    0.2369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3622   -0.2479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5372   -0.2479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8698    0.2369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1779   -0.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4635    0.2001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7284   -0.1744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0139    0.2381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3220   -0.2112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4970   -0.2112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1704    0.2737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8623   -0.1756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5542    0.2737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2216   -0.2112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9135    0.2381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6280   -0.1744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3199    0.2749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0118   -0.1744    0.0000 C   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  4  2  0  0  0  0
  1  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  2  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  2  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  1  0  0  0  0
 23 24  1  0  0  0  0
M  END
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3D MOL for NP0341334 (5Z,13Z-Docosadienoic acid)

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3D SDF for NP0341334 (5Z,13Z-Docosadienoic acid)

  Mrv1652304032019092D          

 24 23  0  0  0  0            999 V2000
    9.1505   -0.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8650    0.2001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5568   -0.2492    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8650    1.0251    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4360    0.2001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7215   -0.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0297    0.2369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3622   -0.2479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5372   -0.2479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8698    0.2369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1779   -0.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4635    0.2001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7284   -0.1744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0139    0.2381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3220   -0.2112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4970   -0.2112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1704    0.2737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8623   -0.1756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5542    0.2737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2216   -0.2112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9135    0.2381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6280   -0.1744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3199    0.2749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0118   -0.1744    0.0000 C   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  4  2  0  0  0  0
  1  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  2  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  2  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  1  0  0  0  0
 23 24  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0341334

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCCCCC\C=C/CCCCC\C=C/CCCCC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C22H40O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23)24/h9-10,16-17H,2-8,11-15,18-21H2,1H3,(H,23,24)/b10-9-,17-16-

> <INCHI_KEY>
ILJOFPXBYTXXCP-PWTUJKELSA-N

> <FORMULA>
C22H40O2

> <MOLECULAR_WEIGHT>
336.56

> <EXACT_MASS>
336.302830528

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
64

> <JCHEM_AVERAGE_POLARIZABILITY>
44.22167653453158

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(6Z,13Z)-docosa-6,13-dienoic acid

> <ALOGPS_LOGP>
8.56

> <JCHEM_LOGP>
8.200151454333335

> <ALOGPS_LOGS>
-7.10

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.885821319747302

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
106.9228

> <JCHEM_ROTATABLE_BOND_COUNT>
18

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.70e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(6Z,13Z)-docosa-6,13-dienoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for NP0341334 (5Z,13Z-Docosadienoic acid)
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PDB for NP0341334 (5Z,13Z-Docosadienoic acid)
HEADER    PROTEIN                                 03-APR-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   03-APR-20         0                                  
HETATM    1  C   UNK     0      17.081  -0.396   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      18.415   0.374   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0      19.706  -0.465   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0      18.415   1.914   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0      15.747   0.374   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      14.413  -0.396   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      13.122   0.442   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      11.876  -0.463   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      10.336  -0.463   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       9.090   0.442   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       7.799  -0.396   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       6.465   0.374   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       5.093  -0.326   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       3.759   0.444   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.468  -0.394   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.928  -0.394   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -0.318   0.511   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -1.610  -0.328   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -2.901   0.511   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -4.147  -0.394   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -5.439   0.444   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -6.772  -0.326   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -8.064   0.513   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -9.355  -0.326   0.000  0.00  0.00           C+0
CONECT    1    2    5                                                       
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2                                                            
CONECT    5    1    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                                                       
CONECT   23   22   24                                                       
CONECT   24   23                                                            
MASTER        0    0    0    0    0    0    0    0   24    0   46    0
END

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3D PDB for NP0341334 (5Z,13Z-Docosadienoic acid)
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SMILES for NP0341334 (5Z,13Z-Docosadienoic acid)
CCCCCCCC\C=C/CCCCC\C=C/CCCCC(O)=O
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INCHI for NP0341334 (5Z,13Z-Docosadienoic acid)
InChI=1S/C22H40O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23)24/h9-10,16-17H,2-8,11-15,18-21H2,1H3,(H,23,24)/b10-9-,17-16-
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Synonyms
ValueSource
5Z,13Z-DocosadienoateGenerator
(6Z,13Z)-Docosa-6,13-dienoateGenerator
Chemical FormulaC22H40O2
Average Mass336.5600 Da
Monoisotopic Mass336.30283 Da
IUPAC Name(6Z,13Z)-docosa-6,13-dienoic acid
Traditional Name(6Z,13Z)-docosa-6,13-dienoic acid
CAS Registry NumberNot Available
SMILES
CCCCCCCC\C=C/CCCCC\C=C/CCCCC(O)=O
InChI Identifier
InChI=1S/C22H40O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23)24/h9-10,16-17H,2-8,11-15,18-21H2,1H3,(H,23,24)/b10-9-,17-16-
InChI KeyILJOFPXBYTXXCP-PWTUJKELSA-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
logP8.56ALOGPS
logP8.2ChemAxon
logS-7.1ALOGPS
pKa (Strongest Acidic)4.89ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area37.3 ŲChemAxon
Rotatable Bond Count18ChemAxon
Refractivity106.92 m³·mol⁻¹ChemAxon
Polarizability44.22 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 References
  1. Lopez C, Briard-Bion V, Menard O, Rousseau F, Pradel P, Besle JM: Phospholipid, sphingolipid, and fatty acid compositions of the milk fat globule membrane are modified by diet. J Agric Food Chem. 2008 Jul 9;56(13):5226-36. doi: 10.1021/jf7036104. Epub 2008 Jun 4. [PubMed:18522410  ]