Np mrd loader

Showing NP-Card for TG(22:5(7Z,10Z,13Z,16Z,19Z)/18:2(9Z,12Z)/22:5(7Z,10Z,13Z,16Z,19Z))[iso3] (NP0338836)

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Record Information
Version2.0
Created at2024-09-11 18:09:54 UTC
Updated at2024-09-11 18:09:54 UTC
NP-MRD IDNP0338836
Secondary Accession NumbersNone
Natural Product Identification
Common NameTG(22:5(7Z,10Z,13Z,16Z,19Z)/18:2(9Z,12Z)/22:5(7Z,10Z,13Z,16Z,19Z))[iso3]
DescriptionTG(22:5(7Z,10Z,13Z,16Z,19Z)/18:2(9Z,12Z)/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(22:5(7Z,10Z,13Z,16Z,19Z)/18:2(9Z,12Z)/22:5(7Z,10Z,13Z,16Z,19Z))[iso3] is an extremely weak basic (essentially neutral) compound (based on its pKa). TG(22:5(7Z,10Z,13Z,16Z,19Z)/18:2(9Z,12Z)/22:5(7Z,10Z,13Z,16Z,19Z))[iso3] can be biosynthesized from DG(22:5(7Z,10Z,13Z,16Z,19Z)/18:2(9Z,12Z)/0:0) And clupanodonoyl-CoA through its interaction with the enzyme diacylglycerol O-acyltransferase. In humans, TG(22:5(7Z,10Z,13Z,16Z,19Z)/18:2(9Z,12Z)/22:5(7Z,10Z,13Z,16Z,19Z))[iso3] is involved in the metabolic disorder called de novo triacylglycerol biosynthesis pathway.
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0338836 (TG(22:5(7Z,10Z,13Z,16Z,19Z)/18:2(9Z,12Z)/22:5(7Z,10Z,13Z,16Z,19Z))[iso3])


  Mrv0541 02251203422D          

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M  END
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3D MOL for NP0338836 (TG(22:5(7Z,10Z,13Z,16Z,19Z)/18:2(9Z,12Z)/22:5(7Z,10Z,13Z,16Z,19Z))[iso3])

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3D SDF for NP0338836 (TG(22:5(7Z,10Z,13Z,16Z,19Z)/18:2(9Z,12Z)/22:5(7Z,10Z,13Z,16Z,19Z))[iso3])

  Mrv0541 02251203422D          

 71 70  0  0  0  0            999 V2000
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 38 39  1  0  0  0  0
 40 39  1  4  0  0  0
 40 41  2  0  0  0  0
 41 42  1  0  0  0  0
 43 42  1  4  0  0  0
 43 44  2  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 21 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  2  0  0  0  0
 49 51  1  0  0  0  0
 51 52  1  0  0  0  0
 52 53  1  0  0  0  0
 53 54  1  0  0  0  0
 54 55  1  0  0  0  0
 56 55  1  4  0  0  0
 56 57  2  0  0  0  0
 57 58  1  0  0  0  0
 59 58  1  4  0  0  0
 59 60  2  0  0  0  0
 60 61  1  0  0  0  0
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 62 63  2  0  0  0  0
 63 64  1  0  0  0  0
 65 64  1  4  0  0  0
 65 66  2  0  0  0  0
 66 67  1  0  0  0  0
 68 67  1  4  0  0  0
 68 69  2  0  0  0  0
 69 70  1  0  0  0  0
 70 71  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0338836

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCCC=CCC=CCCCCCCCC(=O)OC(COC(=O)CCCCCC=CCC=CCC=CCC=CCC=CCC)COC(=O)CCCCCC=CCC=CCC=CCC=CCC=CCC

> <INCHI_IDENTIFIER>
InChI=1S/C65H102O6/c1-4-7-10-13-16-19-22-25-28-30-32-34-37-39-42-45-48-51-54-57-63(66)69-60-62(71-65(68)59-56-53-50-47-44-41-36-27-24-21-18-15-12-9-6-3)61-70-64(67)58-55-52-49-46-43-40-38-35-33-31-29-26-23-20-17-14-11-8-5-2/h7-8,10-11,16-21,25-29,32-36,39-40,42-43,62H,4-6,9,12-15,22-24,30-31,37-38,41,44-61H2,1-3H3

> <INCHI_KEY>
ZUNWODIBMWYUGB-UHFFFAOYSA-N

> <FORMULA>
C65H102O6

> <MOLECULAR_WEIGHT>
979.5018

> <EXACT_MASS>
978.767640996

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
122.75919709178197

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-(docosa-7,10,13,16,19-pentaenoyloxy)-2-(octadeca-9,12-dienoyloxy)propyl docosa-7,10,13,16,19-pentaenoate

> <ALOGPS_LOGP>
9.89

> <JCHEM_LOGP>
20.805049114333332

> <ALOGPS_LOGS>
-8.13

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-6.5658679947858

> <JCHEM_POLAR_SURFACE_AREA>
78.9

> <JCHEM_REFRACTIVITY>
319.10349999999977

> <JCHEM_ROTATABLE_BOND_COUNT>
52

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.19e-06 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-(docosa-7,10,13,16,19-pentaenoyloxy)-2-(octadeca-9,12-dienoyloxy)propyl docosa-7,10,13,16,19-pentaenoate

> <JCHEM_VEBER_RULE>
0

$$$$

Download
3D-SDF for NP0338836 (TG(22:5(7Z,10Z,13Z,16Z,19Z)/18:2(9Z,12Z)/22:5(7Z,10Z,13Z,16Z,19Z))[iso3])
Download
PDB for NP0338836 (TG(22:5(7Z,10Z,13Z,16Z,19Z)/18:2(9Z,12Z)/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      -3.080  18.672   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -2.310  17.338   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.770  17.338   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.000  16.004   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.540  16.004   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.310  14.671   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       3.850  14.671   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.620  13.337   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       6.160  13.337   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       6.930  14.671   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       8.470  14.671   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       9.240  16.004   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      10.780  16.004   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      11.550  17.338   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      13.090  17.338   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      13.860  18.672   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      15.400  18.672   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      16.170  20.005   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      15.400  21.339   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0      17.710  20.005   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0      18.480  21.339   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      17.710  22.673   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      16.170  22.673   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0      15.400  24.006   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      16.170  25.340   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0      13.860  24.006   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      13.090  25.340   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      11.550  25.340   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      10.780  26.674   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       9.240  26.674   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       8.470  25.340   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       6.930  25.340   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       6.160  24.006   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       4.620  24.006   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       3.850  25.340   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       2.310  25.340   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       1.540  26.674   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       2.310  28.007   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       1.540  29.341   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       2.310  30.675   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       3.850  30.675   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       4.620  32.008   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       6.160  32.008   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       6.930  30.675   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       8.470  30.675   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       9.240  29.341   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      20.020  21.339   0.000  0.00  0.00           C+0
HETATM   48  O   UNK     0      20.790  20.005   0.000  0.00  0.00           O+0
HETATM   49  C   UNK     0      22.330  20.005   0.000  0.00  0.00           C+0
HETATM   50  O   UNK     0      23.100  21.339   0.000  0.00  0.00           O+0
HETATM   51  C   UNK     0      23.100  18.672   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      24.640  18.672   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      25.410  17.338   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      26.950  17.338   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      27.720  16.004   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0      29.260  16.004   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0      30.030  14.671   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0      31.570  14.671   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0      32.340  16.004   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0      33.880  16.004   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0      34.650  17.338   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0      33.880  18.672   0.000  0.00  0.00           C+0
HETATM   63  C   UNK     0      34.650  20.005   0.000  0.00  0.00           C+0
HETATM   64  C   UNK     0      33.880  21.339   0.000  0.00  0.00           C+0
HETATM   65  C   UNK     0      32.340  21.339   0.000  0.00  0.00           C+0
HETATM   66  C   UNK     0      31.570  22.673   0.000  0.00  0.00           C+0
HETATM   67  C   UNK     0      30.030  22.673   0.000  0.00  0.00           C+0
HETATM   68  C   UNK     0      29.260  21.339   0.000  0.00  0.00           C+0
HETATM   69  C   UNK     0      27.720  21.339   0.000  0.00  0.00           C+0
HETATM   70  C   UNK     0      26.950  20.005   0.000  0.00  0.00           C+0
HETATM   71  C   UNK     0      25.410  20.005   0.000  0.00  0.00           C+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   47                                                  
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   45                                                       
CONECT   45   44   46                                                       
CONECT   46   45                                                            
CONECT   47   21   48                                                       
CONECT   48   47   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   68                                                       
CONECT   68   67   69                                                       
CONECT   69   68   70                                                       
CONECT   70   69   71                                                       
CONECT   71   70                                                            
MASTER        0    0    0    0    0    0    0    0   71    0  140    0
END

Download
3D PDB for NP0338836 (TG(22:5(7Z,10Z,13Z,16Z,19Z)/18:2(9Z,12Z)/22:5(7Z,10Z,13Z,16Z,19Z))[iso3])
Download
SMILES for NP0338836 (TG(22:5(7Z,10Z,13Z,16Z,19Z)/18:2(9Z,12Z)/22:5(7Z,10Z,13Z,16Z,19Z))[iso3])
CCCCCC=CCC=CCCCCCCCC(=O)OC(COC(=O)CCCCCC=CCC=CCC=CCC=CCC=CCC)COC(=O)CCCCCC=CCC=CCC=CCC=CCC=CCC
Download
INCHI for NP0338836 (TG(22:5(7Z,10Z,13Z,16Z,19Z)/18:2(9Z,12Z)/22:5(7Z,10Z,13Z,16Z,19Z))[iso3])
InChI=1S/C65H102O6/c1-4-7-10-13-16-19-22-25-28-30-32-34-37-39-42-45-48-51-54-57-63(66)69-60-62(71-65(68)59-56-53-50-47-44-41-36-27-24-21-18-15-12-9-6-3)61-70-64(67)58-55-52-49-46-43-40-38-35-33-31-29-26-23-20-17-14-11-8-5-2/h7-8,10-11,16-21,25-29,32-36,39-40,42-43,62H,4-6,9,12-15,22-24,30-31,37-38,41,44-61H2,1-3H3
Download
View in JSmol
SynonymsNot Available
Chemical FormulaC65H102O6
Average Mass979.5018 Da
Monoisotopic Mass978.76764 Da
IUPAC Name3-(docosa-7,10,13,16,19-pentaenoyloxy)-2-(octadeca-9,12-dienoyloxy)propyl docosa-7,10,13,16,19-pentaenoate
Traditional Name3-(docosa-7,10,13,16,19-pentaenoyloxy)-2-(octadeca-9,12-dienoyloxy)propyl docosa-7,10,13,16,19-pentaenoate
CAS Registry NumberNot Available
SMILES
CCCCCC=CCC=CCCCCCCCC(=O)OC(COC(=O)CCCCCC=CCC=CCC=CCC=CCC=CCC)COC(=O)CCCCCC=CCC=CCC=CCC=CCC=CCC
InChI Identifier
InChI=1S/C65H102O6/c1-4-7-10-13-16-19-22-25-28-30-32-34-37-39-42-45-48-51-54-57-63(66)69-60-62(71-65(68)59-56-53-50-47-44-41-36-27-24-21-18-15-12-9-6-3)61-70-64(67)58-55-52-49-46-43-40-38-35-33-31-29-26-23-20-17-14-11-8-5-2/h7-8,10-11,16-21,25-29,32-36,39-40,42-43,62H,4-6,9,12-15,22-24,30-31,37-38,41,44-61H2,1-3H3
InChI KeyZUNWODIBMWYUGB-UHFFFAOYSA-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
logP9.89ALOGPS
logP20.81ChemAxon
logS-8.1ALOGPS
pKa (Strongest Basic)-6.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area78.9 ŲChemAxon
Rotatable Bond Count52ChemAxon
Refractivity319.1 m³·mol⁻¹ChemAxon
Polarizability122.76 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 IDFDB027697  
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound76043011  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available