Np mrd loader

Showing NP-Card for TG(22:5(7Z,10Z,13Z,16Z,19Z)/16:0/22:5(7Z,10Z,13Z,16Z,19Z))[iso3] (NP0338981)

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Record Information
Version2.0
Created at2024-09-11 19:05:16 UTC
Updated at2024-09-11 19:05:17 UTC
NP-MRD IDNP0338981
Secondary Accession NumbersNone
Natural Product Identification
Common NameTG(22:5(7Z,10Z,13Z,16Z,19Z)/16:0/22:5(7Z,10Z,13Z,16Z,19Z))[iso3]
DescriptionTG(22:5(7Z,10Z,13Z,16Z,19Z)/16:0/22:5(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)/16:0/22:5(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)/16:0/22:5(7Z,10Z,13Z,16Z,19Z))[iso3] can be biosynthesized from DG(22:5(7Z,10Z,13Z,16Z,19Z)/16:0/0:0) And clupanodonoyl-CoA; which is mediated by the enzyme diacylglycerol O-acyltransferase. In humans, TG(22:5(7Z,10Z,13Z,16Z,19Z)/16:0/22:5(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 NP0338981 (TG(22:5(7Z,10Z,13Z,16Z,19Z)/16:0/22:5(7Z,10Z,13Z,16Z,19Z))[iso3])


  Mrv0541 02251207222D          

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M  END
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3D MOL for NP0338981 (TG(22:5(7Z,10Z,13Z,16Z,19Z)/16:0/22:5(7Z,10Z,13Z,16Z,19Z))[iso3])

Download
3D SDF for NP0338981 (TG(22:5(7Z,10Z,13Z,16Z,19Z)/16:0/22:5(7Z,10Z,13Z,16Z,19Z))[iso3])

  Mrv0541 02251207222D          

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 54 55  2  0  0  0  0
 55 56  1  0  0  0  0
 57 56  1  4  0  0  0
 57 58  2  0  0  0  0
 58 59  1  0  0  0  0
 60 59  1  4  0  0  0
 60 61  2  0  0  0  0
 61 62  1  0  0  0  0
 63 62  1  4  0  0  0
 63 64  2  0  0  0  0
 64 65  1  0  0  0  0
 66 65  1  4  0  0  0
 66 67  2  0  0  0  0
 67 68  1  0  0  0  0
 68 69  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0338981

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C63H102O6/c1-4-7-10-13-16-19-22-25-27-29-31-33-35-38-40-43-46-49-52-55-61(64)67-58-60(69-63(66)57-54-51-48-45-42-37-24-21-18-15-12-9-6-3)59-68-62(65)56-53-50-47-44-41-39-36-34-32-30-28-26-23-20-17-14-11-8-5-2/h7-8,10-11,16-17,19-20,25-28,31-34,38-41,60H,4-6,9,12-15,18,21-24,29-30,35-37,42-59H2,1-3H3

> <INCHI_KEY>
PTTJPMSHTWJLSB-UHFFFAOYSA-N

> <FORMULA>
C63H102O6

> <MOLECULAR_WEIGHT>
955.4804

> <EXACT_MASS>
954.767640996

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
121.56856295570222

> <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-(hexadecanoyloxy)propyl docosa-7,10,13,16,19-pentaenoate

> <ALOGPS_LOGP>
10.33

> <JCHEM_LOGP>
20.63975509766667

> <ALOGPS_LOGS>
-8.27

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-6.565867994785779

> <JCHEM_POLAR_SURFACE_AREA>
78.9

> <JCHEM_REFRACTIVITY>
307.6682999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
52

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.17e-06 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-(docosa-7,10,13,16,19-pentaenoyloxy)-2-(hexadecanoyloxy)propyl docosa-7,10,13,16,19-pentaenoate

> <JCHEM_VEBER_RULE>
0

$$$$

Download
3D-SDF for NP0338981 (TG(22:5(7Z,10Z,13Z,16Z,19Z)/16:0/22:5(7Z,10Z,13Z,16Z,19Z))[iso3])
Download
PDB for NP0338981 (TG(22:5(7Z,10Z,13Z,16Z,19Z)/16:0/22:5(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     -10.780  16.004   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -9.240  16.004   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -8.470  17.338   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -6.930  17.338   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -6.160  18.672   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -4.620  18.672   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -3.850  20.005   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -2.310  20.005   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.540  21.339   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.000  21.339   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.770  22.673   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.310  22.673   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       3.080  24.006   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.620  24.006   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       5.390  25.340   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       6.930  25.340   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       7.700  24.006   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0       7.700  26.674   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0       9.240  26.674   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      10.010  28.007   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       9.240  29.341   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0      10.010  30.675   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      11.550  30.675   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       9.240  32.008   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      10.010  33.342   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       9.240  34.676   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      10.010  36.009   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       9.240  37.343   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       7.700  37.343   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       6.930  38.677   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       5.390  38.677   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       4.620  40.010   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       5.390  41.344   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       4.620  42.678   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       5.390  44.011   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       6.930  44.011   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       7.700  45.345   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       9.240  45.345   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      10.010  44.011   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      11.550  44.011   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      12.320  42.678   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      11.550  41.344   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      12.320  40.010   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      11.550  38.677   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      10.010  25.340   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0       9.240  24.006   0.000  0.00  0.00           O+0
HETATM   47  C   UNK     0      10.010  22.673   0.000  0.00  0.00           C+0
HETATM   48  O   UNK     0      11.550  22.673   0.000  0.00  0.00           O+0
HETATM   49  C   UNK     0       9.240  21.339   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      10.010  20.005   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0       9.240  18.672   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      10.010  17.338   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0       9.240  16.004   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      10.010  14.671   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0       9.240  13.337   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0      10.010  12.003   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0      11.550  12.003   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0      12.320  10.669   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0      13.860  10.669   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0      14.630  12.003   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0      16.170  12.003   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0      16.940  13.337   0.000  0.00  0.00           C+0
HETATM   63  C   UNK     0      16.170  14.671   0.000  0.00  0.00           C+0
HETATM   64  C   UNK     0      16.940  16.004   0.000  0.00  0.00           C+0
HETATM   65  C   UNK     0      16.170  17.338   0.000  0.00  0.00           C+0
HETATM   66  C   UNK     0      14.630  17.338   0.000  0.00  0.00           C+0
HETATM   67  C   UNK     0      13.860  18.672   0.000  0.00  0.00           C+0
HETATM   68  C   UNK     0      12.320  18.672   0.000  0.00  0.00           C+0
HETATM   69  C   UNK     0      11.550  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   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19                                                       
CONECT   19   18   20   45                                                  
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   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   19   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   66                                                       
CONECT   66   65   67                                                       
CONECT   67   66   68                                                       
CONECT   68   67   69                                                       
CONECT   69   68                                                            
MASTER        0    0    0    0    0    0    0    0   69    0  136    0
END

Download
3D PDB for NP0338981 (TG(22:5(7Z,10Z,13Z,16Z,19Z)/16:0/22:5(7Z,10Z,13Z,16Z,19Z))[iso3])
Download
SMILES for NP0338981 (TG(22:5(7Z,10Z,13Z,16Z,19Z)/16:0/22:5(7Z,10Z,13Z,16Z,19Z))[iso3])
CCCCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCC=CCC=CCC=CCC=CCC=CCC)COC(=O)CCCCCC=CCC=CCC=CCC=CCC=CCC
Download
INCHI for NP0338981 (TG(22:5(7Z,10Z,13Z,16Z,19Z)/16:0/22:5(7Z,10Z,13Z,16Z,19Z))[iso3])
InChI=1S/C63H102O6/c1-4-7-10-13-16-19-22-25-27-29-31-33-35-38-40-43-46-49-52-55-61(64)67-58-60(69-63(66)57-54-51-48-45-42-37-24-21-18-15-12-9-6-3)59-68-62(65)56-53-50-47-44-41-39-36-34-32-30-28-26-23-20-17-14-11-8-5-2/h7-8,10-11,16-17,19-20,25-28,31-34,38-41,60H,4-6,9,12-15,18,21-24,29-30,35-37,42-59H2,1-3H3
Download
View in JSmol
SynonymsNot Available
Chemical FormulaC63H102O6
Average Mass955.4804 Da
Monoisotopic Mass954.76764 Da
IUPAC Name3-(docosa-7,10,13,16,19-pentaenoyloxy)-2-(hexadecanoyloxy)propyl docosa-7,10,13,16,19-pentaenoate
Traditional Name3-(docosa-7,10,13,16,19-pentaenoyloxy)-2-(hexadecanoyloxy)propyl docosa-7,10,13,16,19-pentaenoate
CAS Registry NumberNot Available
SMILES
CCCCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCC=CCC=CCC=CCC=CCC=CCC)COC(=O)CCCCCC=CCC=CCC=CCC=CCC=CCC
InChI Identifier
InChI=1S/C63H102O6/c1-4-7-10-13-16-19-22-25-27-29-31-33-35-38-40-43-46-49-52-55-61(64)67-58-60(69-63(66)57-54-51-48-45-42-37-24-21-18-15-12-9-6-3)59-68-62(65)56-53-50-47-44-41-39-36-34-32-30-28-26-23-20-17-14-11-8-5-2/h7-8,10-11,16-17,19-20,25-28,31-34,38-41,60H,4-6,9,12-15,18,21-24,29-30,35-37,42-59H2,1-3H3
InChI KeyPTTJPMSHTWJLSB-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
logP10.33ALOGPS
logP20.64ChemAxon
logS-8.3ALOGPS
pKa (Strongest Basic)-6.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area78.9 ŲChemAxon
Rotatable Bond Count52ChemAxon
Refractivity307.67 m³·mol⁻¹ChemAxon
Polarizability121.57 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 IDFDB027693  
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound76043007  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available