Np mrd loader

Showing NP-Card for TG(16:1(9Z)/16:0/18:3(9Z,12Z,15Z))[iso6] (NP0338849)

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Record Information
Version2.0
Created at2024-09-11 18:14:58 UTC
Updated at2024-09-11 18:14:59 UTC
NP-MRD IDNP0338849
Secondary Accession NumbersNone
Natural Product Identification
Common NameTG(16:1(9Z)/16:0/18:3(9Z,12Z,15Z))[iso6]
DescriptionTG(16:1(9Z)/16:0/18:3(9Z,12Z,15Z))[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(16:1(9Z)/16:0/18:3(9Z,12Z,15Z))[iso6] is an extremely weak basic (essentially neutral) compound (based on its pKa). TG(16:1(9Z)/16:0/18:3(9Z,12Z,15Z))[iso6] can be biosynthesized from DG(16:1(9Z)/16:0/0:0) And α-linolenoyl-CoA; which is catalyzed by the enzyme diacylglycerol O-acyltransferase. In humans, TG(16:1(9Z)/16:0/18:3(9Z,12Z,15Z))[iso6] is involved in the metabolic disorder called de novo triacylglycerol biosynthesis pathway.
Structure
Thumb
MOLSDFPDBSMILESInChI

MOL for NP0338849 (TG(16:1(9Z)/16:0/18:3(9Z,12Z,15Z))[iso6])


  Mrv0541 02251203592D          

 60 59  0  0  1  0            999 V2000
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   -3.7125   -7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2427   -7.1810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4205   -7.2488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9506   -6.5707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1284   -6.6385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6586   -5.9604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1636   -6.0282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6335   -5.3500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4557   -5.4179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9255   -4.7397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7477   -4.8075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2175   -4.1294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0397   -4.1972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5096   -3.5190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 58 59  1  0  0  0  0
 19 60  1  1  0  0  0
M  END
Download

3D MOL for NP0338849 (TG(16:1(9Z)/16:0/18:3(9Z,12Z,15Z))[iso6])

Download
3D SDF for NP0338849 (TG(16:1(9Z)/16:0/18:3(9Z,12Z,15Z))[iso6])

  Mrv0541 02251203592D          

 60 59  0  0  1  0            999 V2000
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M  END
> <DATABASE_ID>
NP0338849

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C53H94O6/c1-4-7-10-13-16-19-22-25-26-29-31-34-37-40-43-46-52(55)58-49-50(59-53(56)47-44-41-38-35-32-28-24-21-18-15-12-9-6-3)48-57-51(54)45-42-39-36-33-30-27-23-20-17-14-11-8-5-2/h7,10,16,19-20,23,25-26,50H,4-6,8-9,11-15,17-18,21-22,24,27-49H2,1-3H3/t50-/m1/s1

> <INCHI_KEY>
LCCSSJALYOQLAY-VCZQVZGSSA-N

> <FORMULA>
C53H94O6

> <MOLECULAR_WEIGHT>
827.3099

> <EXACT_MASS>
826.70504074

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
109.37746351403139

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R)-3-(hexadec-9-enoyloxy)-2-(hexadecanoyloxy)propyl octadeca-9,12,15-trienoate

> <ALOGPS_LOGP>
10.69

> <JCHEM_LOGP>
18.365598387666672

> <ALOGPS_LOGS>
-8.08

> <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>
254.95870000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
48

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.93e-06 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-3-(hexadec-9-enoyloxy)-2-(hexadecanoyloxy)propyl octadeca-9,12,15-trienoate

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for NP0338849 (TG(16:1(9Z)/16:0/18:3(9Z,12Z,15Z))[iso6])
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PDB for NP0338849 (TG(16:1(9Z)/16:0/18:3(9Z,12Z,15Z))[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                                  
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HETATM    2  C   UNK     0      -6.930 -14.671   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -6.053 -13.405   0.000  0.00  0.00           C+0
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HETATM    6  C   UNK     0      -2.106 -12.392   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       0.305 -11.253   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.183  -9.987   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.717 -10.113   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       3.594  -8.847   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       5.129  -8.974   0.000  0.00  0.00           C+0
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HETATM   17  O   UNK     0      10.611  -8.088   0.000  0.00  0.00           O+0
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HETATM   24  C   UNK     0      14.995  -1.759   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      15.873  -0.493   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      15.215   0.900   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      16.092   2.166   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      15.434   3.558   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      16.311   4.824   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      15.653   6.216   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      16.530   7.482   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      18.065   7.356   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      18.942   8.622   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      18.284  10.014   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      16.750  10.141   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      16.092  11.533   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      14.557  11.660   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      13.899  13.052   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      13.022  -6.949   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0      12.145  -8.214   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0      12.803  -9.607   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0      14.338  -9.734   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0      11.926 -10.873   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      12.584 -12.265   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      11.707 -13.531   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      12.364 -14.924   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      11.487 -16.190   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0       9.953 -16.063   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0       9.295 -14.671   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0       7.760 -14.544   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0       7.102 -13.151   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0       5.568 -13.025   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0       4.691 -14.291   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0       3.156 -14.164   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0       2.279 -15.430   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0       2.936 -16.822   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0       2.059 -18.088   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0       2.717 -19.481   0.000  0.00  0.00           C+0
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HETATM   60  H   UNK     0      11.707  -4.164   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   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19                                                       
CONECT   19   18   20   39   60                                             
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   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                                                            
CONECT   39   19   40                                                       
CONECT   40   39   41                                                       
CONECT   41   40   42   43                                                  
CONECT   42   41                                                            
CONECT   43   41   44                                                       
CONECT   44   43   45                                                       
CONECT   45   44   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                                                            
CONECT   60   19                                                            
MASTER        0    0    0    0    0    0    0    0   60    0  118    0
END

Download
3D PDB for NP0338849 (TG(16:1(9Z)/16:0/18:3(9Z,12Z,15Z))[iso6])
Download
SMILES for NP0338849 (TG(16:1(9Z)/16:0/18:3(9Z,12Z,15Z))[iso6])
[H][C@@](COC(=O)CCCCCCCC=CCCCCCC)(COC(=O)CCCCCCCC=CCC=CCC=CCC)OC(=O)CCCCCCCCCCCCCCC
Download
INCHI for NP0338849 (TG(16:1(9Z)/16:0/18:3(9Z,12Z,15Z))[iso6])
InChI=1S/C53H94O6/c1-4-7-10-13-16-19-22-25-26-29-31-34-37-40-43-46-52(55)58-49-50(59-53(56)47-44-41-38-35-32-28-24-21-18-15-12-9-6-3)48-57-51(54)45-42-39-36-33-30-27-23-20-17-14-11-8-5-2/h7,10,16,19-20,23,25-26,50H,4-6,8-9,11-15,17-18,21-22,24,27-49H2,1-3H3/t50-/m1/s1
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View in JSmol
SynonymsNot Available
Chemical FormulaC53H94O6
Average Mass827.3099 Da
Monoisotopic Mass826.70504 Da
IUPAC Name(2R)-3-(hexadec-9-enoyloxy)-2-(hexadecanoyloxy)propyl octadeca-9,12,15-trienoate
Traditional Name(2R)-3-(hexadec-9-enoyloxy)-2-(hexadecanoyloxy)propyl octadeca-9,12,15-trienoate
CAS Registry NumberNot Available
SMILES
[H][C@@](COC(=O)CCCCCCCC=CCCCCCC)(COC(=O)CCCCCCCC=CCC=CCC=CCC)OC(=O)CCCCCCCCCCCCCCC
InChI Identifier
InChI=1S/C53H94O6/c1-4-7-10-13-16-19-22-25-26-29-31-34-37-40-43-46-52(55)58-49-50(59-53(56)47-44-41-38-35-32-28-24-21-18-15-12-9-6-3)48-57-51(54)45-42-39-36-33-30-27-23-20-17-14-11-8-5-2/h7,10,16,19-20,23,25-26,50H,4-6,8-9,11-15,17-18,21-22,24,27-49H2,1-3H3/t50-/m1/s1
InChI KeyLCCSSJALYOQLAY-VCZQVZGSSA-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
    • 

  • Octadecanoid
    • 

  • 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
logP10.69ALOGPS
logP18.37ChemAxon
logS-8.1ALOGPS
pKa (Strongest Basic)-6.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area78.9 ŲChemAxon
Rotatable Bond Count48ChemAxon
Refractivity254.96 m³·mol⁻¹ChemAxon
Polarizability109.38 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 IDFDB027575  
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