Np mrd loader

Showing NP-Card for TG(18:2(9Z,12Z)/18:1(9Z)/20:3(8Z,11Z,14Z))[iso6] (NP0338820)

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Record Information
Version2.0
Created at2024-09-11 18:02:08 UTC
Updated at2024-09-11 18:02:09 UTC
NP-MRD IDNP0338820
Secondary Accession NumbersNone
Natural Product Identification
Common NameTG(18:2(9Z,12Z)/18:1(9Z)/20:3(8Z,11Z,14Z))[iso6]
DescriptionTG(18:2(9Z,12Z)/18:1(9Z)/20:3(8Z,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)/20:3(8Z,11Z,14Z))[iso6] is an extremely weak basic (essentially neutral) compound (based on its pKa). TG(18:2(9Z,12Z)/18:1(9Z)/20:3(8Z,11Z,14Z))[iso6] can be biosynthesized from DG(18:2(9Z,12Z)/18:1(9Z)/0:0) And dihomo-γ-linolenoyl-CoA; which is catalyzed by the enzyme diacylglycerol O-acyltransferase. In humans, TG(18:2(9Z,12Z)/18:1(9Z)/20:3(8Z,11Z,14Z))[iso6] is involved in the metabolic disorder called de novo triacylglycerol biosynthesis pathway.
Structure
Thumb
MOLSDFPDBSMILESInChI

MOL for NP0338820 (TG(18:2(9Z,12Z)/18:1(9Z)/20:3(8Z,11Z,14Z))[iso6])


  Mrv0541 02251203062D          

 66 65  0  0  1  0            999 V2000
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M  END
Download

3D MOL for NP0338820 (TG(18:2(9Z,12Z)/18:1(9Z)/20:3(8Z,11Z,14Z))[iso6])

Download
3D SDF for NP0338820 (TG(18:2(9Z,12Z)/18:1(9Z)/20:3(8Z,11Z,14Z))[iso6])

  Mrv0541 02251203062D          

 66 65  0  0  1  0            999 V2000
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M  END
> <DATABASE_ID>
NP0338820

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C59H102O6/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/h16-17,19-20,25-28,30-32,34,56H,4-15,18,21-24,29,33,35-55H2,1-3H3/t56-/m1/s1

> <INCHI_KEY>
BAYJGANIIKHKCP-LXXIDKMWSA-N

> <FORMULA>
C59H102O6

> <MOLECULAR_WEIGHT>
907.4376

> <EXACT_MASS>
906.767640996

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
119.02882990144914

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R)-2-(octadec-9-enoyloxy)-3-(octadeca-9,12-dienoyloxy)propyl icosa-8,11,14-trienoate

> <ALOGPS_LOGP>
10.74

> <JCHEM_LOGP>
20.30916706433333

> <ALOGPS_LOGS>
-8.05

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-6.565867985382565

> <JCHEM_POLAR_SURFACE_AREA>
78.9

> <JCHEM_REFRACTIVITY>
284.7979

> <JCHEM_ROTATABLE_BOND_COUNT>
52

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.10e-06 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-2-(octadec-9-enoyloxy)-3-(octadeca-9,12-dienoyloxy)propyl icosa-8,11,14-trienoate

> <JCHEM_VEBER_RULE>
0

$$$$

Download
3D-SDF for NP0338820 (TG(18:2(9Z,12Z)/18:1(9Z)/20:3(8Z,11Z,14Z))[iso6])
Download
PDB for NP0338820 (TG(18:2(9Z,12Z)/18:1(9Z)/20:3(8Z,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      44.796  35.103   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      44.796  33.563   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      43.463  32.793   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      43.463  31.253   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      42.129  30.483   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      42.129  28.943   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      40.795  28.173   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      40.795  26.633   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      39.462  25.863   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      39.462  24.323   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      38.128  23.553   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      38.128  22.013   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      36.794  21.243   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      36.794  19.703   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      35.461  18.933   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      35.461  17.393   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      34.127  16.623   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      34.127  15.083   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      35.461  14.313   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0      32.793  14.313   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0      32.793  12.773   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      31.459  12.003   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      30.126  12.773   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0      28.792  12.003   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      28.792  10.463   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0      27.458  12.773   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      26.125  12.003   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      24.791  12.773   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      23.457  12.003   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      22.124  12.773   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      20.790  12.003   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      19.456  12.773   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      18.123  12.003   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      16.789  12.773   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      15.455  12.003   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      14.122  12.773   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      14.122  14.313   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      12.788  15.083   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      11.454  14.313   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      11.454  12.773   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      10.121  12.003   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      10.121  10.463   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      34.127  12.003   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0      35.461  12.773   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0      36.794  12.003   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0      36.794  10.463   0.000  0.00  0.00           O+0
HETATM   47  C   UNK     0      38.128  12.773   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      39.462  12.003   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      40.795  12.773   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      42.129  12.003   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      43.463  12.773   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      44.796  12.003   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      46.130  12.773   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      47.464  12.003   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      48.797  12.773   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0      50.131  12.003   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0      50.131  10.463   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0      51.465   9.693   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0      52.798  10.463   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0      54.132   9.693   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0      55.466  10.463   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0      56.799   9.693   0.000  0.00  0.00           C+0
HETATM   63  C   UNK     0      58.133  10.463   0.000  0.00  0.00           C+0
HETATM   64  C   UNK     0      59.467   9.693   0.000  0.00  0.00           C+0
HETATM   65  C   UNK     0      60.800  10.463   0.000  0.00  0.00           C+0
HETATM   66  H   UNK     0      31.459  13.543   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   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                                                            
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                                                            
CONECT   66   21                                                            
MASTER        0    0    0    0    0    0    0    0   66    0  130    0
END

Download
3D PDB for NP0338820 (TG(18:2(9Z,12Z)/18:1(9Z)/20:3(8Z,11Z,14Z))[iso6])
Download
SMILES for NP0338820 (TG(18:2(9Z,12Z)/18:1(9Z)/20:3(8Z,11Z,14Z))[iso6])
[H][C@@](COC(=O)CCCCCCCC=CCC=CCCCCC)(COC(=O)CCCCCCC=CCC=CCC=CCCCCC)OC(=O)CCCCCCCC=CCCCCCCCC
Download
INCHI for NP0338820 (TG(18:2(9Z,12Z)/18:1(9Z)/20:3(8Z,11Z,14Z))[iso6])
InChI=1S/C59H102O6/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/h16-17,19-20,25-28,30-32,34,56H,4-15,18,21-24,29,33,35-55H2,1-3H3/t56-/m1/s1
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View in JSmol
SynonymsNot Available
Chemical FormulaC59H102O6
Average Mass907.4376 Da
Monoisotopic Mass906.76764 Da
IUPAC Name(2R)-2-(octadec-9-enoyloxy)-3-(octadeca-9,12-dienoyloxy)propyl icosa-8,11,14-trienoate
Traditional Name(2R)-2-(octadec-9-enoyloxy)-3-(octadeca-9,12-dienoyloxy)propyl icosa-8,11,14-trienoate
CAS Registry NumberNot Available
SMILES
[H][C@@](COC(=O)CCCCCCCC=CCC=CCCCCC)(COC(=O)CCCCCCC=CCC=CCC=CCCCCC)OC(=O)CCCCCCCC=CCCCCCCCC
InChI Identifier
InChI=1S/C59H102O6/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/h16-17,19-20,25-28,30-32,34,56H,4-15,18,21-24,29,33,35-55H2,1-3H3/t56-/m1/s1
InChI KeyBAYJGANIIKHKCP-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
logP10.74ALOGPS
logP20.31ChemAxon
logS-8ALOGPS
pKa (Strongest Basic)-6.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area78.9 ŲChemAxon
Rotatable Bond Count52ChemAxon
Refractivity284.8 m³·mol⁻¹ChemAxon
Polarizability119.03 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 IDFDB027636  
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