Np mrd loader

Showing NP-Card for TG(20:4(5Z,8Z,11Z,14Z)/18:2(9Z,12Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z))[iso6] (NP0338835)

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Record Information
Version2.0
Created at2024-09-11 18:09:24 UTC
Updated at2024-09-11 18:09:24 UTC
NP-MRD IDNP0338835
Secondary Accession NumbersNone
Natural Product Identification
Common NameTG(20:4(5Z,8Z,11Z,14Z)/18:2(9Z,12Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z))[iso6]
DescriptionTG(20:4(5Z,8Z,11Z,14Z)/18:2(9Z,12Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z))[iso6] belongs to the class of organic compounds known as alkyldiacylglycerols. These are triradylglycerols that carry exactly two acyl chains attached to the glycerol moiety through an ester linkage, and one attached through an ester linkage. TG(20:4(5Z,8Z,11Z,14Z)/18:2(9Z,12Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z))[iso6] is an extremely weak basic (essentially neutral) compound (based on its pKa). TG(20:4(5Z,8Z,11Z,14Z)/18:2(9Z,12Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z))[iso6] can be biosynthesized from DG(20:4(5Z,8Z,11Z,14Z)/18:2(9Z,12Z)/0:0) And docosahexaenoyl-CoA; which is catalyzed by the enzyme diacylglycerol O-acyltransferase. In humans, TG(20:4(5Z,8Z,11Z,14Z)/18:2(9Z,12Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z))[iso6] is involved in the metabolic disorder called de novo triacylglycerol biosynthesis pathway.
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0338835 (TG(20:4(5Z,8Z,11Z,14Z)/18:2(9Z,12Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z))[iso6])


  Mrv0541 02251203422D          

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M  END
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3D MOL for NP0338835 (TG(20:4(5Z,8Z,11Z,14Z)/18:2(9Z,12Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z))[iso6])

Download
3D SDF for NP0338835 (TG(20:4(5Z,8Z,11Z,14Z)/18:2(9Z,12Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z))[iso6])

  Mrv0541 02251203422D          

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 48 49  1  0  0  0  0
 50 49  1  4  0  0  0
 50 51  2  0  0  0  0
 51 52  1  0  0  0  0
 53 52  1  4  0  0  0
 53 54  2  0  0  0  0
 54 55  1  0  0  0  0
 56 55  1  4  0  0  0
 56 57  2  0  0  0  0
 57 58  1  0  0  0  0
 59 58  1  4  0  0  0
 59 60  2  0  0  0  0
 60 61  1  0  0  0  0
 62 61  1  4  0  0  0
 62 63  2  0  0  0  0
 63 64  1  0  0  0  0
 65 64  1  4  0  0  0
 65 66  2  0  0  0  0
 66 67  1  0  0  0  0
 67 68  1  0  0  0  0
 21 69  1  6  0  0  0
M  END
> <DATABASE_ID>
NP0338835

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H][C@@](COCCCCC=CCC=CCC=CCC=CCCCCC)(COC(=O)CCC=CCC=CCC=CCC=CCC=CCC=CCC)OC(=O)CCCCCCCC=CCC=CCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C63H100O5/c1-4-7-10-13-16-19-22-25-28-30-32-33-36-38-41-44-47-50-53-56-62(64)67-60-61(68-63(65)57-54-51-48-45-42-39-35-27-24-21-18-15-12-9-6-3)59-66-58-55-52-49-46-43-40-37-34-31-29-26-23-20-17-14-11-8-5-2/h7,10,16-21,25-29,32-35,37-38,41,43,46-47,50,61H,4-6,8-9,11-15,22-24,30-31,36,39-40,42,44-45,48-49,51-60H2,1-3H3/t61-/m1/s1

> <INCHI_KEY>
CAWPONGFPIWJBR-QRXDBQBNSA-N

> <FORMULA>
C63H100O5

> <MOLECULAR_WEIGHT>
937.4651

> <EXACT_MASS>
936.75707631

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
118.15159933559966

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R)-3-(icosa-5,8,11,14-tetraen-1-yloxy)-2-(octadeca-9,12-dienoyloxy)propyl docosa-4,7,10,13,16,19-hexaenoate

> <ALOGPS_LOGP>
10.07

> <JCHEM_LOGP>
20.29670738033333

> <ALOGPS_LOGS>
-8.13

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.140455777605868

> <JCHEM_POLAR_SURFACE_AREA>
61.830000000000005

> <JCHEM_REFRACTIVITY>
310.14689999999985

> <JCHEM_ROTATABLE_BOND_COUNT>
50

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.88e-06 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-3-(icosa-5,8,11,14-tetraen-1-yloxy)-2-(octadeca-9,12-dienoyloxy)propyl docosa-4,7,10,13,16,19-hexaenoate

> <JCHEM_VEBER_RULE>
0

$$$$

Download
3D-SDF for NP0338835 (TG(20:4(5Z,8Z,11Z,14Z)/18:2(9Z,12Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z))[iso6])
Download
PDB for NP0338835 (TG(20:4(5Z,8Z,11Z,14Z)/18:2(9Z,12Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z))[iso6])
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      -5.129  18.341   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -4.471  16.949   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -2.936  16.822   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.279  15.430   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.744  15.303   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.086  13.911   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.449  13.784   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.106  12.392   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       3.641  12.265   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.518  13.531   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       6.053  13.405   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       6.930  14.671   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       8.465  14.544   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       9.342  15.810   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      10.877  15.683   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      11.754  16.949   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      13.288  16.822   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      14.165  18.088   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      13.508  19.481   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0      15.700  17.962   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0      16.577  19.228   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      18.112  19.101   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      18.770  17.709   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0      20.305  17.582   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      20.962  16.190   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      22.497  16.063   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      23.155  14.671   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      24.690  14.544   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      25.347  13.151   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      26.882  13.025   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      27.759  14.291   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      29.294  14.164   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      30.171  15.430   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      31.706  15.303   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      32.364  13.911   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      33.898  13.784   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      34.775  15.050   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      36.310  14.924   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      37.187  16.190   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      38.722  16.063   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      39.599  17.329   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      41.134  17.202   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      42.011  18.468   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      15.919  20.620   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0      14.385  20.747   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0      13.727  22.139   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0      14.604  23.405   0.000  0.00  0.00           O+0
HETATM   48  C   UNK     0      12.192  22.266   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      11.534  23.658   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      10.000  23.785   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0       9.342  25.177   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0       7.807  25.304   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0       7.149  26.696   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0       8.026  27.962   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0       7.368  29.355   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0       5.834  29.481   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0       5.176  30.874   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0       3.641  31.000   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0       2.764  29.734   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0       1.229  29.861   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0       0.352  28.595   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0       1.010  27.203   0.000  0.00  0.00           C+0
HETATM   63  C   UNK     0       0.133  25.937   0.000  0.00  0.00           C+0
HETATM   64  C   UNK     0       0.791  24.544   0.000  0.00  0.00           C+0
HETATM   65  C   UNK     0       2.326  24.418   0.000  0.00  0.00           C+0
HETATM   66  C   UNK     0       2.983  23.025   0.000  0.00  0.00           C+0
HETATM   67  C   UNK     0       4.518  22.899   0.000  0.00  0.00           C+0
HETATM   68  C   UNK     0       5.176  21.506   0.000  0.00  0.00           C+0
HETATM   69  H   UNK     0      17.235  17.835   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   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21                                                       
CONECT   21   20   22   44   69                                             
CONECT   22   21   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   41                                                       
CONECT   41   40   42                                                       
CONECT   42   41   43                                                       
CONECT   43   42                                                            
CONECT   44   21   45                                                       
CONECT   45   44   46                                                       
CONECT   46   45   47   48                                                  
CONECT   47   46                                                            
CONECT   48   46   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   64                                                       
CONECT   64   63   65                                                       
CONECT   65   64   66                                                       
CONECT   66   65   67                                                       
CONECT   67   66   68                                                       
CONECT   68   67                                                            
CONECT   69   21                                                            
MASTER        0    0    0    0    0    0    0    0   69    0  136    0
END

Download
3D PDB for NP0338835 (TG(20:4(5Z,8Z,11Z,14Z)/18:2(9Z,12Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z))[iso6])
Download
SMILES for NP0338835 (TG(20:4(5Z,8Z,11Z,14Z)/18:2(9Z,12Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z))[iso6])
[H][C@@](COCCCCC=CCC=CCC=CCC=CCCCCC)(COC(=O)CCC=CCC=CCC=CCC=CCC=CCC=CCC)OC(=O)CCCCCCCC=CCC=CCCCCC
Download
INCHI for NP0338835 (TG(20:4(5Z,8Z,11Z,14Z)/18:2(9Z,12Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z))[iso6])
InChI=1S/C63H100O5/c1-4-7-10-13-16-19-22-25-28-30-32-33-36-38-41-44-47-50-53-56-62(64)67-60-61(68-63(65)57-54-51-48-45-42-39-35-27-24-21-18-15-12-9-6-3)59-66-58-55-52-49-46-43-40-37-34-31-29-26-23-20-17-14-11-8-5-2/h7,10,16-21,25-29,32-35,37-38,41,43,46-47,50,61H,4-6,8-9,11-15,22-24,30-31,36,39-40,42,44-45,48-49,51-60H2,1-3H3/t61-/m1/s1
Download
View in JSmol
SynonymsNot Available
Chemical FormulaC63H100O5
Average Mass937.4651 Da
Monoisotopic Mass936.75708 Da
IUPAC Name(2R)-3-(icosa-5,8,11,14-tetraen-1-yloxy)-2-(octadeca-9,12-dienoyloxy)propyl docosa-4,7,10,13,16,19-hexaenoate
Traditional Name(2R)-3-(icosa-5,8,11,14-tetraen-1-yloxy)-2-(octadeca-9,12-dienoyloxy)propyl docosa-4,7,10,13,16,19-hexaenoate
CAS Registry NumberNot Available
SMILES
[H][C@@](COCCCCC=CCC=CCC=CCC=CCCCCC)(COC(=O)CCC=CCC=CCC=CCC=CCC=CCC=CCC)OC(=O)CCCCCCCC=CCC=CCCCCC
InChI Identifier
InChI=1S/C63H100O5/c1-4-7-10-13-16-19-22-25-28-30-32-33-36-38-41-44-47-50-53-56-62(64)67-60-61(68-63(65)57-54-51-48-45-42-39-35-27-24-21-18-15-12-9-6-3)59-66-58-55-52-49-46-43-40-37-34-31-29-26-23-20-17-14-11-8-5-2/h7,10,16-21,25-29,32-35,37-38,41,43,46-47,50,61H,4-6,8-9,11-15,22-24,30-31,36,39-40,42,44-45,48-49,51-60H2,1-3H3/t61-/m1/s1
InChI KeyCAWPONGFPIWJBR-QRXDBQBNSA-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 alkyldiacylglycerols. These are triradylglycerols that carry exactly two acyl chains attached to the glycerol moiety through an ester linkage,  and one attached through an ester linkage.
KingdomOrganic compounds  
Super ClassLipids and lipid-like molecules  
ClassGlycerolipids  
Sub ClassTriradylcglycerols  
Direct ParentAlkyldiacylglycerols  
Alternative Parents
Substituents
  • Alkyldiacylglycerol
    • 

  • Glycerol ether
    • 

  • Fatty acid ester
    • 

  • Fatty acyl
    • 

  • Dicarboxylic acid or derivatives
    • 

  • Carboxylic acid ester
    • 

  • Ether
    • 

  • Dialkyl ether
    • 

  • 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
logP10.07ALOGPS
logP20.3ChemAxon
logS-8.1ALOGPS
pKa (Strongest Basic)-4.1ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area61.83 ŲChemAxon
Rotatable Bond Count50ChemAxon
Refractivity310.15 m³·mol⁻¹ChemAxon
Polarizability118.15 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 IDFDB027681  
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