NP-MRD: Showing NP-Card for TG(18:2(9Z,12Z)/18:0/22:6(4Z,7Z,10Z,13Z,16Z,19Z))[iso6] (NP0338825)

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Record Information

Version

2.0

Created at

2024-09-11 18:05:19 UTC

Updated at

2024-09-11 18:05:20 UTC

NP-MRD ID

NP0338825

Secondary Accession Numbers

None

Natural Product Identification

Common Name

TG(18:2(9Z,12Z)/18:0/22:6(4Z,7Z,10Z,13Z,16Z,19Z))[iso6]

Description

TG(18:2(9Z,12Z)/18:0/22:6(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(18:2(9Z,12Z)/18:0/22:6(4Z,7Z,10Z,13Z,16Z,19Z))[iso6] is an extremely weak basic (essentially neutral) compound (based on its pKa). TG(18:2(9Z,12Z)/18:0/22:6(4Z,7Z,10Z,13Z,16Z,19Z))[iso6] can be biosynthesized from DG(18:2(9Z,12Z)/18:0/0:0) And docosahexaenoyl-CoA through the action of the enzyme diacylglycerol O-acyltransferase. In humans, TG(18:2(9Z,12Z)/18:0/22:6(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 02251203292D          

 68 67  0  0  1  0            999 V2000
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 21 68  1  6  0  0  0
M  END


  Mrv0541 02251203292D          

 68 67  0  0  1  0            999 V2000
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 21 68  1  6  0  0  0
M  END
> <DATABASE_ID>
NP0338825

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C61H102O6/c1-4-7-10-13-16-19-22-25-28-29-30-31-34-36-39-42-45-48-51-54-60(63)66-57-58(67-61(64)55-52-49-46-43-40-37-33-27-24-21-18-15-12-9-6-3)56-65-59(62)53-50-47-44-41-38-35-32-26-23-20-17-14-11-8-5-2/h7,10,16-17,19-20,25-26,28,30-32,36,39,45,48,58H,4-6,8-9,11-15,18,21-24,27,29,33-35,37-38,40-44,46-47,49-57H2,1-3H3/t58-/m1/s1

> <INCHI_KEY>
IOCGWRUDFTUZNM-QPUWJJAWSA-N

> <FORMULA>
C61H102O6

> <MOLECULAR_WEIGHT>
931.459

> <EXACT_MASS>
930.767640996

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
120.20483715151295

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R)-3-(octadeca-9,12-dienoyloxy)-2-(octadecanoyloxy)propyl docosa-4,7,10,13,16,19-hexaenoate

> <ALOGPS_LOGP>
10.69

> <JCHEM_LOGP>
20.474461081

> <ALOGPS_LOGS>
-8.26

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-6.5670139285984925

> <JCHEM_POLAR_SURFACE_AREA>
78.9

> <JCHEM_REFRACTIVITY>
296.2330999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
52

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.08e-06 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-3-(octadeca-9,12-dienoyloxy)-2-(octadecanoyloxy)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     -10.777  18.573   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -9.240  18.672   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -8.557  20.052   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -7.020  20.150   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -6.337  21.531   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -4.800  21.629   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -4.117  23.009   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -2.580  23.108   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.897  24.488   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -0.360  24.587   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.323  25.967   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.859  26.066   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.542  27.446   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.079  27.545   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       4.762  28.925   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       6.299  29.023   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       6.982  30.404   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       8.519  30.502   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       9.373  29.220   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0       9.202  31.882   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0      10.739  31.981   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      11.593  30.699   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      10.910  29.319   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0      11.764  28.037   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      13.300  28.136   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0      11.081  26.657   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      11.934  25.375   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      11.251  23.995   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      12.105  22.714   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      11.422  21.333   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      12.276  20.052   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      11.593  18.672   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      12.447  17.390   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      11.764  16.010   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      12.617  14.728   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      14.154  14.827   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      15.008  13.545   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      16.545  13.643   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      17.399  12.362   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      18.935  12.460   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      19.789  11.179   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      21.326  11.277   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      11.422  33.361   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0      10.568  34.643   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0      11.251  36.023   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0      12.788  36.122   0.000  0.00  0.00           O+0
HETATM   47  C   UNK     0      10.397  37.305   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      11.081  38.685   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      10.227  39.967   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      10.910  41.347   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      10.056  42.629   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      10.739  44.009   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      12.276  44.107   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      12.959  45.487   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      12.105  46.769   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0      12.788  48.149   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0      11.934  49.431   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0      10.397  49.332   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0       9.544  50.614   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0       8.007  50.516   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0       7.324  49.135   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0       5.787  49.037   0.000  0.00  0.00           C+0
HETATM   63  C   UNK     0       5.104  47.657   0.000  0.00  0.00           C+0
HETATM   64  C   UNK     0       5.958  46.375   0.000  0.00  0.00           C+0
HETATM   65  C   UNK     0       5.275  44.995   0.000  0.00  0.00           C+0
HETATM   66  C   UNK     0       6.128  43.713   0.000  0.00  0.00           C+0
HETATM   67  C   UNK     0       5.445  42.333   0.000  0.00  0.00           C+0
HETATM   68  H   UNK     0      10.056  30.601   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   43   68                                             
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                                                            
CONECT   43   21   44                                                       
CONECT   44   43   45                                                       
CONECT   45   44   46   47                                                  
CONECT   46   45                                                            
CONECT   47   45   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   64                                                       
CONECT   64   63   65                                                       
CONECT   65   64   66                                                       
CONECT   66   65   67                                                       
CONECT   67   66                                                            
CONECT   68   21                                                            
MASTER        0    0    0    0    0    0    0    0   68    0  134    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₆₁H₁₀₂O₆

Average Mass

931.4590 Da

Monoisotopic Mass

930.76764 Da

IUPAC Name

(2R)-3-(octadeca-9,12-dienoyloxy)-2-(octadecanoyloxy)propyl docosa-4,7,10,13,16,19-hexaenoate

Traditional Name

(2R)-3-(octadeca-9,12-dienoyloxy)-2-(octadecanoyloxy)propyl docosa-4,7,10,13,16,19-hexaenoate

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C61H102O6/c1-4-7-10-13-16-19-22-25-28-29-30-31-34-36-39-42-45-48-51-54-60(63)66-57-58(67-61(64)55-52-49-46-43-40-37-33-27-24-21-18-15-12-9-6-3)56-65-59(62)53-50-47-44-41-38-35-32-26-23-20-17-14-11-8-5-2/h7,10,16-17,19-20,25-26,28,30-32,36,39,45,48,58H,4-6,8-9,11-15,18,21-24,27,29,33-35,37-38,40-44,46-47,49-57H2,1-3H3/t58-/m1/s1

InChI Key

IOCGWRUDFTUZNM-QPUWJJAWSA-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	10.69	ALOGPS
logP	20.47	ChemAxon
logS	-8.3	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	52	ChemAxon
Refractivity	296.23 m³·mol⁻¹	ChemAxon
Polarizability	120.2 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

FDB027629

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(18:2(9Z,12Z)/18:0/22:6(4Z,7Z,10Z,13Z,16Z,19Z))[iso6] (NP0338825)

MOL for NP0338825 (TG(18:2(9Z,12Z)/18:0/22:6(4Z,7Z,10Z,13Z,16Z,19Z))[iso6])

3D MOL for NP0338825 (TG(18:2(9Z,12Z)/18:0/22:6(4Z,7Z,10Z,13Z,16Z,19Z))[iso6])

3D SDF for NP0338825 (TG(18:2(9Z,12Z)/18:0/22:6(4Z,7Z,10Z,13Z,16Z,19Z))[iso6])

3D-SDF for NP0338825 (TG(18:2(9Z,12Z)/18:0/22:6(4Z,7Z,10Z,13Z,16Z,19Z))[iso6])

PDB for NP0338825 (TG(18:2(9Z,12Z)/18:0/22:6(4Z,7Z,10Z,13Z,16Z,19Z))[iso6])

3D PDB for NP0338825 (TG(18:2(9Z,12Z)/18:0/22:6(4Z,7Z,10Z,13Z,16Z,19Z))[iso6])

SMILES for NP0338825 (TG(18:2(9Z,12Z)/18:0/22:6(4Z,7Z,10Z,13Z,16Z,19Z))[iso6])

INCHI for NP0338825 (TG(18:2(9Z,12Z)/18:0/22:6(4Z,7Z,10Z,13Z,16Z,19Z))[iso6])

Structure for NP0338825 (TG(18:2(9Z,12Z)/18:0/22:6(4Z,7Z,10Z,13Z,16Z,19Z))[iso6])

3D Structure for NP0338825 (TG(18:2(9Z,12Z)/18:0/22:6(4Z,7Z,10Z,13Z,16Z,19Z))[iso6])