Np mrd loader

Showing NP-Card for TG(18:1(9Z)/18:1(9Z)/22:5(7Z,10Z,13Z,16Z,19Z))[iso3] (NP0338735)

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Record Information
Version2.0
Created at2024-09-11 17:24:23 UTC
Updated at2024-09-11 17:24:23 UTC
NP-MRD IDNP0338735
Secondary Accession NumbersNone
Natural Product Identification
Common NameTG(18:1(9Z)/18:1(9Z)/22:5(7Z,10Z,13Z,16Z,19Z))[iso3]
DescriptionTG(18:1(9Z)/18:1(9Z)/22:5(7Z,10Z,13Z,16Z,19Z))[iso3] 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(18:1(9Z)/18:1(9Z)/22:5(7Z,10Z,13Z,16Z,19Z))[iso3] is an extremely weak basic (essentially neutral) compound (based on its pKa). TG(18:1(9Z)/18:1(9Z)/22:5(7Z,10Z,13Z,16Z,19Z))[iso3] can be biosynthesized from DG(18:1(9Z)/18:1(9Z)/0:0) And clupanodonoyl-CoA; which is catalyzed by the enzyme diacylglycerol O-acyltransferase. In humans, TG(18:1(9Z)/18:1(9Z)/22:5(7Z,10Z,13Z,16Z,19Z))[iso3] is involved in the metabolic disorder called de novo triacylglycerol biosynthesis pathway.
Structure
Thumb
MOLSDFPDBSMILESInChI

MOL for NP0338735 (TG(18:1(9Z)/18:1(9Z)/22:5(7Z,10Z,13Z,16Z,19Z))[iso3])


  Mrv0541 02251200222D          

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M  END
Download

3D MOL for NP0338735 (TG(18:1(9Z)/18:1(9Z)/22:5(7Z,10Z,13Z,16Z,19Z))[iso3])

Download
3D SDF for NP0338735 (TG(18:1(9Z)/18:1(9Z)/22:5(7Z,10Z,13Z,16Z,19Z))[iso3])

  Mrv0541 02251200222D          

 68 67  0  0  1  0            999 V2000
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 66 67  1  0  0  0  0
 22 68  1  1  0  0  0
M  END
> <DATABASE_ID>
NP0338735

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C61H104O6/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/h7,10,16,19,25-28,30-33,36,39,58H,4-6,8-9,11-15,17-18,20-24,29,34-35,37-38,40-57H2,1-3H3/t58-/m1/s1

> <INCHI_KEY>
XSJRKDQVEHTWNV-QPUWJJAWSA-N

> <FORMULA>
C61H104O6

> <MOLECULAR_WEIGHT>
933.4749

> <EXACT_MASS>
932.78329106

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
122.02935741711468

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R)-2,3-bis(octadec-9-enoyloxy)propyl docosa-7,10,13,16,19-pentaenoate

> <ALOGPS_LOGP>
10.74

> <JCHEM_LOGP>
20.836382737666668

> <ALOGPS_LOGS>
-8.08

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-6.565867990076264

> <JCHEM_POLAR_SURFACE_AREA>
78.9

> <JCHEM_REFRACTIVITY>
295.11650000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
53

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.75e-06 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-2,3-bis(octadec-9-enoyloxy)propyl docosa-7,10,13,16,19-pentaenoate

> <JCHEM_VEBER_RULE>
0

$$$$

Download
3D-SDF for NP0338735 (TG(18:1(9Z)/18:1(9Z)/22:5(7Z,10Z,13Z,16Z,19Z))[iso3])
Download
PDB for NP0338735 (TG(18:1(9Z)/18:1(9Z)/22:5(7Z,10Z,13Z,16Z,19Z))[iso3])
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       2.214   7.438   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.881   6.668   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.881   5.128   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.214   4.358   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       3.548   5.128   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.882   4.358   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       6.215   5.128   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       7.549   4.358   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       8.883   5.128   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      10.216   4.358   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      11.550   5.128   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      11.550   6.668   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      12.884   7.438   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      12.884   8.978   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      14.217   9.748   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      14.217  11.288   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      15.551  12.058   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      15.551  13.598   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      14.217  14.368   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0      16.885  14.368   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0      16.885  15.908   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      18.218  16.678   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      18.218  18.218   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      19.552  18.988   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0      19.552  20.528   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      18.218  21.298   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0      20.886  21.298   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      20.886  22.838   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      22.219  23.608   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      22.219  25.148   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      23.553  25.918   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      24.887  25.148   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      24.887  23.608   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      26.221  22.838   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      27.554  23.608   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      28.888  22.838   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      30.222  23.608   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      30.222  25.148   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      31.555  25.918   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      31.555  27.458   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      30.222  28.228   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      30.222  29.768   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      28.888  30.538   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      27.554  29.768   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      26.221  30.538   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      24.887  29.768   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      23.553  30.538   0.000  0.00  0.00           C+0
HETATM   48  O   UNK     0      19.552  15.908   0.000  0.00  0.00           O+0
HETATM   49  C   UNK     0      19.552  14.368   0.000  0.00  0.00           C+0
HETATM   50  O   UNK     0      18.218  13.598   0.000  0.00  0.00           O+0
HETATM   51  C   UNK     0      20.886  13.598   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      20.886  12.058   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      22.219  11.288   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      22.219   9.748   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      23.553   8.978   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0      23.553   7.438   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0      24.887   6.668   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0      24.887   5.128   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0      26.221   4.358   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0      26.221   2.818   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0      24.887   2.048   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0      24.887   0.508   0.000  0.00  0.00           C+0
HETATM   63  C   UNK     0      23.553  -0.262   0.000  0.00  0.00           C+0
HETATM   64  C   UNK     0      23.553  -1.802   0.000  0.00  0.00           C+0
HETATM   65  C   UNK     0      22.219  -2.572   0.000  0.00  0.00           C+0
HETATM   66  C   UNK     0      22.219  -4.112   0.000  0.00  0.00           C+0
HETATM   67  C   UNK     0      20.886  -4.882   0.000  0.00  0.00           C+0
HETATM   68  H   UNK     0      19.552  17.448   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                                                       
CONECT   22   21   23   48   68                                             
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25   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   45                                                       
CONECT   45   44   46                                                       
CONECT   46   45   47                                                       
CONECT   47   46                                                            
CONECT   48   22   49                                                       
CONECT   49   48   50   51                                                  
CONECT   50   49                                                            
CONECT   51   49   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   22                                                            
MASTER        0    0    0    0    0    0    0    0   68    0  134    0
END

Download
3D PDB for NP0338735 (TG(18:1(9Z)/18:1(9Z)/22:5(7Z,10Z,13Z,16Z,19Z))[iso3])
Download
SMILES for NP0338735 (TG(18:1(9Z)/18:1(9Z)/22:5(7Z,10Z,13Z,16Z,19Z))[iso3])
[H][C@@](COC(=O)CCCCCCCC=CCCCCCCCC)(COC(=O)CCCCCC=CCC=CCC=CCC=CCC=CCC)OC(=O)CCCCCCCC=CCCCCCCCC
Download
INCHI for NP0338735 (TG(18:1(9Z)/18:1(9Z)/22:5(7Z,10Z,13Z,16Z,19Z))[iso3])
InChI=1S/C61H104O6/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/h7,10,16,19,25-28,30-33,36,39,58H,4-6,8-9,11-15,17-18,20-24,29,34-35,37-38,40-57H2,1-3H3/t58-/m1/s1
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View in JSmol
SynonymsNot Available
Chemical FormulaC61H104O6
Average Mass933.4749 Da
Monoisotopic Mass932.78329 Da
IUPAC Name(2R)-2,3-bis(octadec-9-enoyloxy)propyl docosa-7,10,13,16,19-pentaenoate
Traditional Name(2R)-2,3-bis(octadec-9-enoyloxy)propyl docosa-7,10,13,16,19-pentaenoate
CAS Registry NumberNot Available
SMILES
[H][C@@](COC(=O)CCCCCCCC=CCCCCCCCC)(COC(=O)CCCCCC=CCC=CCC=CCC=CCC=CCC)OC(=O)CCCCCCCC=CCCCCCCCC
InChI Identifier
InChI=1S/C61H104O6/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/h7,10,16,19,25-28,30-33,36,39,58H,4-6,8-9,11-15,17-18,20-24,29,34-35,37-38,40-57H2,1-3H3/t58-/m1/s1
InChI KeyXSJRKDQVEHTWNV-QPUWJJAWSA-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
logP20.84ChemAxon
logS-8.1ALOGPS
pKa (Strongest Basic)-6.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area78.9 ŲChemAxon
Rotatable Bond Count53ChemAxon
Refractivity295.12 m³·mol⁻¹ChemAxon
Polarizability122.03 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 IDFDB027619  
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