NP-MRD: Showing NP-Card for TG(20:4(5Z,8Z,11Z,14Z)/18:1(9Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z))[iso6] (NP0338766)

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Record Information

Version

2.0

Created at

2024-09-11 17:37:15 UTC

Updated at

2024-09-11 17:37:15 UTC

NP-MRD ID

NP0338766

Secondary Accession Numbers

None

Natural Product Identification

Common Name

TG(20:4(5Z,8Z,11Z,14Z)/18:1(9Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z))[iso6]

Description

TG(20:4(5Z,8Z,11Z,14Z)/18:1(9Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z))[iso6] 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)/18:1(9Z)/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)/18:1(9Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z))[iso6] can be biosynthesized from DG(20:4(5Z,8Z,11Z,14Z)/18:1(9Z)/0:0) And docosahexaenoyl-CoA through the action of the enzyme diacylglycerol O-acyltransferase. In humans, TG(20:4(5Z,8Z,11Z,14Z)/18:1(9Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z))[iso6] is involved in the metabolic disorder called de novo triacylglycerol biosynthesis pathway.

Structure

MOL SDF PDB SMILES InChI


  Mrv0541 02251201242D          

 70 69  0  0  1  0            999 V2000
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M  END


  Mrv0541 02251201242D          

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 57 58  2  0  0  0  0
 58 59  1  0  0  0  0
 60 59  1  4  0  0  0
 60 61  2  0  0  0  0
 61 62  1  0  0  0  0
 63 62  1  4  0  0  0
 63 64  2  0  0  0  0
 64 65  1  0  0  0  0
 66 65  1  4  0  0  0
 66 67  2  0  0  0  0
 67 68  1  0  0  0  0
 68 69  1  0  0  0  0
 21 70  1  6  0  0  0
M  END
> <DATABASE_ID>
NP0338766

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C63H100O6/c1-4-7-10-13-16-19-22-25-28-30-31-33-36-38-41-44-47-50-53-56-62(65)68-59-60(69-63(66)57-54-51-48-45-42-39-34-27-24-21-18-15-12-9-6-3)58-67-61(64)55-52-49-46-43-40-37-35-32-29-26-23-20-17-14-11-8-5-2/h7,10,16-17,19-20,25-29,31,33-35,37-38,41,43,46-47,50,60H,4-6,8-9,11-15,18,21-24,30,32,36,39-40,42,44-45,48-49,51-59H2,1-3H3/t60-/m1/s1

> <INCHI_KEY>
PEWDINSOXAERHQ-AKAJXFOGSA-N

> <FORMULA>
C63H100O6

> <MOLECULAR_WEIGHT>
953.4645

> <EXACT_MASS>
952.751990932

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
120.52625454433117

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R)-3-(icosa-5,8,11,14-tetraenoyloxy)-2-(octadec-9-enoyloxy)propyl docosa-4,7,10,13,16,19-hexaenoate

> <ALOGPS_LOGP>
10.11

> <JCHEM_LOGP>
20.277833441000002

> <ALOGPS_LOGS>
-8.18

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-6.567053631527699

> <JCHEM_POLAR_SURFACE_AREA>
78.9

> <JCHEM_REFRACTIVITY>
308.7848999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
51

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.33e-06 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-3-(icosa-5,8,11,14-tetraenoyloxy)-2-(octadec-9-enoyloxy)propyl docosa-4,7,10,13,16,19-hexaenoate

> <JCHEM_VEBER_RULE>
0

$$$$

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      -6.006   7.708   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -5.129   8.974   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -3.594   8.847   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.717  10.113   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.183   9.987   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.305  11.253   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.229  11.126   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  O   UNK     0      21.182  18.848   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0      20.962  16.190   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      22.497  16.063   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      23.155  14.671   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      24.690  14.544   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      25.347  13.151   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      26.882  13.025   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      27.759  14.291   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      29.294  14.164   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      30.171  15.430   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      31.706  15.303   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      32.364  13.911   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      33.898  13.784   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      34.775  15.050   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      36.310  14.924   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      37.187  16.190   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      38.722  16.063   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      39.599  17.329   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      41.134  17.202   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      42.011  18.468   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      15.919  20.620   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0      14.385  20.747   0.000  0.00  0.00           O+0
HETATM   47  C   UNK     0      13.727  22.139   0.000  0.00  0.00           C+0
HETATM   48  O   UNK     0      14.604  23.405   0.000  0.00  0.00           O+0
HETATM   49  C   UNK     0      12.192  22.266   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      11.534  23.658   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      10.000  23.785   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0       9.342  25.177   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0       7.807  25.304   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0       7.149  26.696   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0       8.026  27.962   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0       7.368  29.355   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0       5.834  29.481   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0       5.176  30.874   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0       3.641  31.000   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0       2.764  29.734   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0       1.229  29.861   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0       0.352  28.595   0.000  0.00  0.00           C+0
HETATM   63  C   UNK     0       1.010  27.203   0.000  0.00  0.00           C+0
HETATM   64  C   UNK     0       0.133  25.937   0.000  0.00  0.00           C+0
HETATM   65  C   UNK     0       0.791  24.544   0.000  0.00  0.00           C+0
HETATM   66  C   UNK     0       2.326  24.418   0.000  0.00  0.00           C+0
HETATM   67  C   UNK     0       2.983  23.025   0.000  0.00  0.00           C+0
HETATM   68  C   UNK     0       4.518  22.899   0.000  0.00  0.00           C+0
HETATM   69  C   UNK     0       5.176  21.506   0.000  0.00  0.00           C+0
HETATM   70  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   45   70                                             
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24   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   44                                                       
CONECT   44   43                                                            
CONECT   45   21   46                                                       
CONECT   46   45   47                                                       
CONECT   47   46   48   49                                                  
CONECT   48   47                                                            
CONECT   49   47   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   69                                                       
CONECT   69   68                                                            
CONECT   70   21                                                            
MASTER        0    0    0    0    0    0    0    0   70    0  138    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₆₃H₁₀₀O₆

Average Mass

953.4645 Da

Monoisotopic Mass

952.75199 Da

IUPAC Name

(2R)-3-(icosa-5,8,11,14-tetraenoyloxy)-2-(octadec-9-enoyloxy)propyl docosa-4,7,10,13,16,19-hexaenoate

Traditional Name

(2R)-3-(icosa-5,8,11,14-tetraenoyloxy)-2-(octadec-9-enoyloxy)propyl docosa-4,7,10,13,16,19-hexaenoate

CAS Registry Number

Not Available

SMILES

[H][C@@](COC(=O)CCCC=CCC=CCC=CCC=CCCCCC)(COC(=O)CCC=CCC=CCC=CCC=CCC=CCC=CCC)OC(=O)CCCCCCCC=CCCCCCCCC

InChI Identifier

InChI=1S/C63H100O6/c1-4-7-10-13-16-19-22-25-28-30-31-33-36-38-41-44-47-50-53-56-62(65)68-59-60(69-63(66)57-54-51-48-45-42-39-34-27-24-21-18-15-12-9-6-3)58-67-61(64)55-52-49-46-43-40-37-35-32-29-26-23-20-17-14-11-8-5-2/h7,10,16-17,19-20,25-29,31,33-35,37-38,41,43,46-47,50,60H,4-6,8-9,11-15,18,21-24,30,32,36,39-40,42,44-45,48-49,51-59H2,1-3H3/t60-/m1/s1

InChI Key

PEWDINSOXAERHQ-AKAJXFOGSA-N

Experimental Spectra

Not Available

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Not 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.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Glycerolipids

Sub Class

Triradylcglycerols

Direct Parent

Triacylglycerols

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 Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	10.11	ALOGPS
logP	20.28	ChemAxon
logS	-8.2	ALOGPS
pKa (Strongest Basic)	-6.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	78.9 Å²	ChemAxon
Rotatable Bond Count	51	ChemAxon
Refractivity	308.78 m³·mol⁻¹	ChemAxon
Polarizability	120.53 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

FDB027677

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for TG(20:4(5Z,8Z,11Z,14Z)/18:1(9Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z))[iso6] (NP0338766)

MOL for NP0338766 (TG(20:4(5Z,8Z,11Z,14Z)/18:1(9Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z))[iso6])

3D MOL for NP0338766 (TG(20:4(5Z,8Z,11Z,14Z)/18:1(9Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z))[iso6])

3D SDF for NP0338766 (TG(20:4(5Z,8Z,11Z,14Z)/18:1(9Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z))[iso6])

3D-SDF for NP0338766 (TG(20:4(5Z,8Z,11Z,14Z)/18:1(9Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z))[iso6])

PDB for NP0338766 (TG(20:4(5Z,8Z,11Z,14Z)/18:1(9Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z))[iso6])

3D PDB for NP0338766 (TG(20:4(5Z,8Z,11Z,14Z)/18:1(9Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z))[iso6])

SMILES for NP0338766 (TG(20:4(5Z,8Z,11Z,14Z)/18:1(9Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z))[iso6])

INCHI for NP0338766 (TG(20:4(5Z,8Z,11Z,14Z)/18:1(9Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z))[iso6])

Structure for NP0338766 (TG(20:4(5Z,8Z,11Z,14Z)/18:1(9Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z))[iso6])

3D Structure for NP0338766 (TG(20:4(5Z,8Z,11Z,14Z)/18:1(9Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z))[iso6])