Np mrd loader

Showing NP-Card for TG(20:4(5Z,8Z,11Z,14Z)/14:0/20:4(5Z,8Z,11Z,14Z))[iso3] (NP0338809)

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Record Information
Version2.0
Created at2024-09-11 17:56:35 UTC
Updated at2024-09-11 17:56:35 UTC
NP-MRD IDNP0338809
Secondary Accession NumbersNone
Natural Product Identification
Common NameTG(20:4(5Z,8Z,11Z,14Z)/14:0/20:4(5Z,8Z,11Z,14Z))[iso3]
DescriptionTG(20:4(5Z,8Z,11Z,14Z)/14:0/20:4(5Z,8Z,11Z,14Z))[iso3] belongs to the class of organic compounds known as triacylglycerols. These are glycerides consisting of three fatty acid chains covalently bonded to a glycerol molecule through ester linkages. TG(20:4(5Z,8Z,11Z,14Z)/14:0/20:4(5Z,8Z,11Z,14Z))[iso3] is an extremely weak basic (essentially neutral) compound (based on its pKa). TG(20:4(5Z,8Z,11Z,14Z)/14:0/20:4(5Z,8Z,11Z,14Z))[iso3] can be biosynthesized from DG(20:4(5Z,8Z,11Z,14Z)/14:0/0:0) And arachidonyl-CoA; which is mediated by the enzyme diacylglycerol O-acyltransferase. In humans, TG(20:4(5Z,8Z,11Z,14Z)/14:0/20:4(5Z,8Z,11Z,14Z))[iso3] is involved in the metabolic disorder called de novo triacylglycerol biosynthesis pathway.
Structure
Thumb
MOLSDFPDBSMILESInChI

MOL for NP0338809 (TG(20:4(5Z,8Z,11Z,14Z)/14:0/20:4(5Z,8Z,11Z,14Z))[iso3])


  Mrv0541 02251202482D          

 63 62  0  0  0  0            999 V2000
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M  END
Download

3D MOL for NP0338809 (TG(20:4(5Z,8Z,11Z,14Z)/14:0/20:4(5Z,8Z,11Z,14Z))[iso3])

Download
3D SDF for NP0338809 (TG(20:4(5Z,8Z,11Z,14Z)/14:0/20:4(5Z,8Z,11Z,14Z))[iso3])

  Mrv0541 02251202482D          

 63 62  0  0  0  0            999 V2000
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M  END
> <DATABASE_ID>
NP0338809

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCCCCCCCCCCC(=O)OC(COC(=O)CCCC=CCC=CCC=CCC=CCCCCC)COC(=O)CCCC=CCC=CCC=CCC=CCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C57H94O6/c1-4-7-10-13-16-19-22-24-26-28-30-32-35-37-40-43-46-49-55(58)61-52-54(63-57(60)51-48-45-42-39-34-21-18-15-12-9-6-3)53-62-56(59)50-47-44-41-38-36-33-31-29-27-25-23-20-17-14-11-8-5-2/h16-17,19-20,24-27,30-33,37-38,40-41,54H,4-15,18,21-23,28-29,34-36,39,42-53H2,1-3H3

> <INCHI_KEY>
DVRTXZUHGFUXSB-UHFFFAOYSA-N

> <FORMULA>
C57H94O6

> <MOLECULAR_WEIGHT>
875.3527

> <EXACT_MASS>
874.70504074

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
111.69327627330968

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-(icosa-5,8,11,14-tetraenoyloxy)-2-(tetradecanoyloxy)propyl icosa-5,8,11,14-tetraenoate

> <ALOGPS_LOGP>
10.37

> <JCHEM_LOGP>
18.696186421

> <ALOGPS_LOGS>
-8.29

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-6.56594718557974

> <JCHEM_POLAR_SURFACE_AREA>
78.9

> <JCHEM_REFRACTIVITY>
277.82910000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
48

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.54e-06 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-(icosa-5,8,11,14-tetraenoyloxy)-2-(tetradecanoyloxy)propyl icosa-5,8,11,14-tetraenoate

> <JCHEM_VEBER_RULE>
0

$$$$

Download
3D-SDF for NP0338809 (TG(20:4(5Z,8Z,11Z,14Z)/14:0/20:4(5Z,8Z,11Z,14Z))[iso3])
Download
PDB for NP0338809 (TG(20:4(5Z,8Z,11Z,14Z)/14:0/20:4(5Z,8Z,11Z,14Z))[iso3])
HEADER    PROTEIN                                 25-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   25-FEB-12         0                                  
HETATM    1  C   UNK     0     -10.775  13.463   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -9.240  13.337   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -8.363  14.603   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -6.828  14.476   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -5.951  15.742   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -4.416  15.615   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -3.539  16.881   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -2.005  16.755   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.127  18.020   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.407  17.894   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.284  19.160   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.819  19.033   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       3.696  20.299   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       5.231  20.173   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       5.889  18.780   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0       6.108  21.438   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0       7.643  21.312   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       8.520  22.578   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       7.862  23.970   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       8.739  25.236   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      10.274  25.109   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       8.081  26.628   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       8.958  27.894   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       8.301  29.287   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       9.177  30.553   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      10.712  30.426   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      11.589  31.692   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      10.932  33.084   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      11.809  34.350   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      11.151  35.743   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      12.028  37.009   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      13.563  36.882   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      14.440  38.148   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      15.974  38.021   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      16.632  36.629   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      18.167  36.502   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      18.825  35.110   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      20.360  34.983   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      21.017  33.591   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      22.552  33.464   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       8.301  19.919   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0       7.423  18.653   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0       8.081  17.261   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0       9.616  17.134   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0       7.204  15.995   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       7.862  14.603   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       6.985  13.337   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0       7.643  11.944   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0       6.766  10.678   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0       7.423   9.286   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0       8.958   9.159   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0       9.616   7.767   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      11.151   7.640   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      11.809   6.248   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      10.932   4.982   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0      11.589   3.590   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0      13.124   3.463   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0      13.782   2.071   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0      15.317   1.944   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0      15.974   0.551   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0      17.509   0.425   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0      18.167  -0.967   0.000  0.00  0.00           C+0
HETATM   63  C   UNK     0      19.702  -1.094   0.000  0.00  0.00           C+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   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17                                                       
CONECT   17   16   18   41                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   39                                                       
CONECT   39   38   40                                                       
CONECT   40   39                                                            
CONECT   41   17   42                                                       
CONECT   42   41   43                                                       
CONECT   43   42   44   45                                                  
CONECT   44   43                                                            
CONECT   45   43   46                                                       
CONECT   46   45   47                                                       
CONECT   47   46   48                                                       
CONECT   48   47   49                                                       
CONECT   49   48   50                                                       
CONECT   50   49   51                                                       
CONECT   51   50   52                                                       
CONECT   52   51   53                                                       
CONECT   53   52   54                                                       
CONECT   54   53   55                                                       
CONECT   55   54   56                                                       
CONECT   56   55   57                                                       
CONECT   57   56   58                                                       
CONECT   58   57   59                                                       
CONECT   59   58   60                                                       
CONECT   60   59   61                                                       
CONECT   61   60   62                                                       
CONECT   62   61   63                                                       
CONECT   63   62                                                            
MASTER        0    0    0    0    0    0    0    0   63    0  124    0
END

Download
3D PDB for NP0338809 (TG(20:4(5Z,8Z,11Z,14Z)/14:0/20:4(5Z,8Z,11Z,14Z))[iso3])
Download
SMILES for NP0338809 (TG(20:4(5Z,8Z,11Z,14Z)/14:0/20:4(5Z,8Z,11Z,14Z))[iso3])
CCCCCCCCCCCCCC(=O)OC(COC(=O)CCCC=CCC=CCC=CCC=CCCCCC)COC(=O)CCCC=CCC=CCC=CCC=CCCCCC
Download
INCHI for NP0338809 (TG(20:4(5Z,8Z,11Z,14Z)/14:0/20:4(5Z,8Z,11Z,14Z))[iso3])
InChI=1S/C57H94O6/c1-4-7-10-13-16-19-22-24-26-28-30-32-35-37-40-43-46-49-55(58)61-52-54(63-57(60)51-48-45-42-39-34-21-18-15-12-9-6-3)53-62-56(59)50-47-44-41-38-36-33-31-29-27-25-23-20-17-14-11-8-5-2/h16-17,19-20,24-27,30-33,37-38,40-41,54H,4-15,18,21-23,28-29,34-36,39,42-53H2,1-3H3
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View in JSmol
SynonymsNot Available
Chemical FormulaC57H94O6
Average Mass875.3527 Da
Monoisotopic Mass874.70504 Da
IUPAC Name3-(icosa-5,8,11,14-tetraenoyloxy)-2-(tetradecanoyloxy)propyl icosa-5,8,11,14-tetraenoate
Traditional Name3-(icosa-5,8,11,14-tetraenoyloxy)-2-(tetradecanoyloxy)propyl icosa-5,8,11,14-tetraenoate
CAS Registry NumberNot Available
SMILES
CCCCCCCCCCCCCC(=O)OC(COC(=O)CCCC=CCC=CCC=CCC=CCCCCC)COC(=O)CCCC=CCC=CCC=CCC=CCCCCC
InChI Identifier
InChI=1S/C57H94O6/c1-4-7-10-13-16-19-22-24-26-28-30-32-35-37-40-43-46-49-55(58)61-52-54(63-57(60)51-48-45-42-39-34-21-18-15-12-9-6-3)53-62-56(59)50-47-44-41-38-36-33-31-29-27-25-23-20-17-14-11-8-5-2/h16-17,19-20,24-27,30-33,37-38,40-41,54H,4-15,18,21-23,28-29,34-36,39,42-53H2,1-3H3
InChI KeyDVRTXZUHGFUXSB-UHFFFAOYSA-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 triacylglycerols. These are glycerides consisting of three fatty acid chains covalently bonded to a glycerol molecule through ester linkages.
KingdomOrganic compounds  
Super ClassLipids and lipid-like molecules  
ClassGlycerolipids  
Sub ClassTriradylcglycerols  
Direct ParentTriacylglycerols  
Alternative Parents
Substituents
  • Triacyl-sn-glycerol
    • 

  • Tricarboxylic acid or derivatives
    • 

  • Fatty acid ester
    • 

  • Fatty acyl
    • 

  • Carboxylic acid ester
    • 

  • 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
logP10.37ALOGPS
logP18.7ChemAxon
logS-8.3ALOGPS
pKa (Strongest Basic)-6.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area78.9 ŲChemAxon
Rotatable Bond Count48ChemAxon
Refractivity277.83 m³·mol⁻¹ChemAxon
Polarizability111.69 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 IDFDB027669  
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound76042984  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available