Np mrd loader

Showing NP-Card for TG(18:2(9Z,12Z)/18:1(9Z)/20:2(11Z,14Z))[iso6] (NP0338759)

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Record Information
Version2.0
Created at2024-09-11 17:33:33 UTC
Updated at2024-09-11 17:33:34 UTC
NP-MRD IDNP0338759
Secondary Accession NumbersNone
Natural Product Identification
Common NameTG(18:2(9Z,12Z)/18:1(9Z)/20:2(11Z,14Z))[iso6]
DescriptionTG(18:2(9Z,12Z)/18:1(9Z)/20:2(11Z,14Z))[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)/18:1(9Z)/20:2(11Z,14Z))[iso6] is an extremely weak basic (essentially neutral) compound (based on its pKa). TG(18:2(9Z,12Z)/18:1(9Z)/20:2(11Z,14Z))[iso6] can be biosynthesized from DG(18:2(9Z,12Z)/18:1(9Z)/0:0) And eicosadienoyl-CoA; which is catalyzed by the enzyme diacylglycerol O-acyltransferase. In humans, TG(18:2(9Z,12Z)/18:1(9Z)/20:2(11Z,14Z))[iso6] is involved in the metabolic disorder called de novo triacylglycerol biosynthesis pathway.
Structure
Thumb
MOLSDFPDBSMILESInChI

MOL for NP0338759 (TG(18:2(9Z,12Z)/18:1(9Z)/20:2(11Z,14Z))[iso6])


  Mrv0541 02251201102D          

 66 65  0  0  1  0            999 V2000
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M  END
Download

3D MOL for NP0338759 (TG(18:2(9Z,12Z)/18:1(9Z)/20:2(11Z,14Z))[iso6])

Download
3D SDF for NP0338759 (TG(18:2(9Z,12Z)/18:1(9Z)/20:2(11Z,14Z))[iso6])

  Mrv0541 02251201102D          

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M  END
> <DATABASE_ID>
NP0338759

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C59H104O6/c1-4-7-10-13-16-19-22-25-28-29-32-34-37-40-43-46-49-52-58(61)64-55-56(65-59(62)53-50-47-44-41-38-35-31-27-24-21-18-15-12-9-6-3)54-63-57(60)51-48-45-42-39-36-33-30-26-23-20-17-14-11-8-5-2/h16-17,19-20,25-28,30-31,56H,4-15,18,21-24,29,32-55H2,1-3H3/t56-/m1/s1

> <INCHI_KEY>
XSSVDQWPTCJEQD-LXXIDKMWSA-N

> <FORMULA>
C59H104O6

> <MOLECULAR_WEIGHT>
909.4535

> <EXACT_MASS>
908.78329106

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
121.47564430502666

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-(octadec-9-enoyloxy)-3-(octadeca-9,12-dienoyloxy)propyl icosa-11,14-dienoate

> <ALOGPS_LOGP>
10.81

> <JCHEM_LOGP>
20.671088721

> <ALOGPS_LOGS>
-8.19

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-6.565867985366706

> <JCHEM_POLAR_SURFACE_AREA>
78.9

> <JCHEM_REFRACTIVITY>
283.6813

> <JCHEM_ROTATABLE_BOND_COUNT>
53

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.92e-06 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-(octadec-9-enoyloxy)-3-(octadeca-9,12-dienoyloxy)propyl icosa-11,14-dienoate

> <JCHEM_VEBER_RULE>
0

$$$$

Download
3D-SDF for NP0338759 (TG(18:2(9Z,12Z)/18:1(9Z)/20:2(11Z,14Z))[iso6])
Download
PDB for NP0338759 (TG(18:2(9Z,12Z)/18:1(9Z)/20:2(11Z,14Z))[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      14.697  -3.655   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      14.988  -2.143   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      16.443  -1.639   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      16.734  -0.127   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      18.189   0.378   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      18.480   1.890   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      19.935   2.394   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      20.226   3.906   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      21.681   4.410   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      21.972   5.923   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      23.428   6.427   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      23.719   7.939   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      25.174   8.443   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      25.465   9.955   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      26.920  10.459   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      27.211  11.971   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      28.666  12.475   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      28.957  13.988   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      27.793  14.996   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0      30.412  14.492   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0      30.703  16.004   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      29.539  17.012   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      28.084  16.508   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0      26.920  17.516   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      27.211  19.029   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0      25.465  17.012   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      24.301  18.020   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      22.846  17.516   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      21.681  18.525   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      20.226  18.020   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      19.062  19.029   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      17.607  18.525   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      17.316  17.012   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      18.480  16.004   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      18.189  14.492   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      16.734  13.988   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      16.443  12.475   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      14.988  11.971   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      13.823  12.980   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      12.368  12.475   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      11.204  13.484   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       9.749  12.980   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       8.585  13.988   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       7.130  13.484   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      32.159  16.508   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0      33.323  15.500   0.000  0.00  0.00           O+0
HETATM   47  C   UNK     0      34.778  16.004   0.000  0.00  0.00           C+0
HETATM   48  O   UNK     0      35.069  17.516   0.000  0.00  0.00           O+0
HETATM   49  C   UNK     0      35.942  14.996   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      37.397  15.500   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      37.688  17.012   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      39.143  17.516   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      40.307  16.508   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      41.763  17.012   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      42.927  16.004   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0      44.382  16.508   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0      45.546  15.500   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0      47.001  16.004   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0      47.292  17.516   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0      48.747  18.020   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0      49.038  19.533   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0      50.494  20.037   0.000  0.00  0.00           C+0
HETATM   63  C   UNK     0      50.785  21.549   0.000  0.00  0.00           C+0
HETATM   64  C   UNK     0      52.240  22.053   0.000  0.00  0.00           C+0
HETATM   65  C   UNK     0      52.531  23.565   0.000  0.00  0.00           C+0
HETATM   66  H   UNK     0      29.248  15.500   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   66                                             
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                                                            
CONECT   66   21                                                            
MASTER        0    0    0    0    0    0    0    0   66    0  130    0
END

Download
3D PDB for NP0338759 (TG(18:2(9Z,12Z)/18:1(9Z)/20:2(11Z,14Z))[iso6])
Download
SMILES for NP0338759 (TG(18:2(9Z,12Z)/18:1(9Z)/20:2(11Z,14Z))[iso6])
[H][C@](COC(=O)CCCCCCCCCC=CCC=CCCCCC)(COC(=O)CCCCCCCC=CCC=CCCCCC)OC(=O)CCCCCCCC=CCCCCCCCC
Download
INCHI for NP0338759 (TG(18:2(9Z,12Z)/18:1(9Z)/20:2(11Z,14Z))[iso6])
InChI=1S/C59H104O6/c1-4-7-10-13-16-19-22-25-28-29-32-34-37-40-43-46-49-52-58(61)64-55-56(65-59(62)53-50-47-44-41-38-35-31-27-24-21-18-15-12-9-6-3)54-63-57(60)51-48-45-42-39-36-33-30-26-23-20-17-14-11-8-5-2/h16-17,19-20,25-28,30-31,56H,4-15,18,21-24,29,32-55H2,1-3H3/t56-/m1/s1
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View in JSmol
SynonymsNot Available
Chemical FormulaC59H104O6
Average Mass909.4535 Da
Monoisotopic Mass908.78329 Da
IUPAC Name(2S)-2-(octadec-9-enoyloxy)-3-(octadeca-9,12-dienoyloxy)propyl icosa-11,14-dienoate
Traditional Name(2S)-2-(octadec-9-enoyloxy)-3-(octadeca-9,12-dienoyloxy)propyl icosa-11,14-dienoate
CAS Registry NumberNot Available
SMILES
[H][C@](COC(=O)CCCCCCCCCC=CCC=CCCCCC)(COC(=O)CCCCCCCC=CCC=CCCCCC)OC(=O)CCCCCCCC=CCCCCCCCC
InChI Identifier
InChI=1S/C59H104O6/c1-4-7-10-13-16-19-22-25-28-29-32-34-37-40-43-46-49-52-58(61)64-55-56(65-59(62)53-50-47-44-41-38-35-31-27-24-21-18-15-12-9-6-3)54-63-57(60)51-48-45-42-39-36-33-30-26-23-20-17-14-11-8-5-2/h16-17,19-20,25-28,30-31,56H,4-15,18,21-24,29,32-55H2,1-3H3/t56-/m1/s1
InChI KeyXSSVDQWPTCJEQD-LXXIDKMWSA-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
logP10.81ALOGPS
logP20.67ChemAxon
logS-8.2ALOGPS
pKa (Strongest Basic)-6.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area78.9 ŲChemAxon
Rotatable Bond Count53ChemAxon
Refractivity283.68 m³·mol⁻¹ChemAxon
Polarizability121.48 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 IDFDB027635  
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