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Showing NP-Card for TG(16:1(9Z)/18:0/20:0)[iso6] (NP0334155)

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Record Information
Version2.0
Created at2024-09-09 22:25:21 UTC
Updated at2024-09-09 22:25:21 UTC
NP-MRD IDNP0334155
Secondary Accession NumbersNone
Natural Product Identification
Common NameTG(16:1(9Z)/18:0/20:0)[iso6]
DescriptionTG(16:1(9Z)/18:0/20:0)[Iso6] is a monoarachidic acid triglyceride. Triglycerides (TGs) are also known as triacylglycerols or triacylglycerides, meaning that they are glycerides in which the glycerol is esterified with three fatty acid groups (i.E. Fatty acid tri-esters of glycerol). TGs may be divided into three general types with respect to their acyl substituents. They are simple or monoacid if they contain only one type of fatty acid, diacid if they contain two types of fatty acids and triacid if three different acyl groups. Chain lengths of the fatty acids in naturally occurring triglycerides can be of varying lengths and saturations but 16, 18 and 20 carbons are the most common. TG(16:1(9Z)/18:0/20:0)[Iso6], in particular, consists of one chain of palmitoleic acid at the C-1 position, one chain of stearic acid at the C-2 position and one chain of arachidic acid at the C-3 position. TGs are the main constituent of vegetable oil and animal fats. TGs are major components of very low density lipoprotein (VLDL) and chylomicrons, play an important role in metabolism as energy sources and transporters of dietary fat. They contain more than twice the energy (9 kcal/g) of carbohydrates and proteins. In the intestine, triglycerides are split into glycerol and fatty acids (this process is called lipolysis) with the help of lipases and bile secretions, which can then move into blood vessels. The triglycerides are rebuilt in the blood from their fragments and become constituents of lipoproteins, which deliver the fatty acids to and from fat cells among other functions. Various tissues can release the free fatty acids and take them up as a source of energy. Fat cells can synthesize and store triglycerides. When the body requires fatty acids as an energy source, the hormone glucagon signals the breakdown of the triglycerides by hormone-sensitive lipase to release free fatty acids. As the brain cannot utilize fatty acids as an energy source, the glycerol component of triglycerides can be converted into glucose for brain fuel when it is broken down. (Www.Cyberlipid.Org, www.Wikipedia.Org) TAGs can serve as fatty acid stores in all cells, but primarily in adipocytes of adipose tissue. The major building block for the synthesis of triacylglycerides, in non-adipose tissue, is glycerol. Adipocytes lack glycerol kinase and so must use another route to TAG synthesis. Specifically, dihydroxyacetone phosphate (DHAP), which is produced during glycolysis, is the precursor for TAG synthesis in adipose tissue. DHAP can also serve as a TAG precursor in non-adipose tissues, but does so to a much lesser extent than glycerol. The use of DHAP for the TAG backbone depends on whether the synthesis of the TAGs occurs in the mitochondria and ER or the ER and the peroxisomes. The ER/mitochondria pathway requires the action of glycerol-3-phosphate dehydrogenase to convert DHAP to glycerol-3-phosphate. Glycerol-3-phosphate acyltransferase then esterifies a fatty acid to glycerol-3-phosphate thereby generating lysophosphatidic acid. The ER/peroxisome reaction pathway uses the peroxisomal enzyme DHAP acyltransferase to acylate DHAP to acyl-DHAP which is then reduced by acyl-DHAP reductase. The fatty acids that are incorporated into TAGs are activated to acyl-CoAs through the action of acyl-CoA synthetases. Two molecules of acyl-CoA are esterified to glycerol-3-phosphate to yield 1,2-diacylglycerol phosphate (also known as phosphatidic acid). The phosphate is then removed by phosphatidic acid phosphatase (PAP1), to generate 1,2-diacylglycerol. This diacylglycerol serves as the substrate for addition of the third fatty acid to make TAG. Intestinal monoacylglycerols, derived from dietary fats, can also serve as substrates for the synthesis of 1,2-diacylglycerols. [HMDB]
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0334155 (TG(16:1(9Z)/18:0/20:0)[iso6])


  Mrv1572004261606342D          

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M  END
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3D MOL for NP0334155 (TG(16:1(9Z)/18:0/20:0)[iso6])

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3D SDF for NP0334155 (TG(16:1(9Z)/18:0/20:0)[iso6])

  Mrv1572004261606342D          

 66 65  0  0  1  0            999 V2000
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 64 21  1  0  0  0  0
 65 24  1  0  0  0  0
 54 66  1  1  0  0  0
M  END
> <DATABASE_ID>
NP0334155

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]\C(CCCCCC)=C(\[H])CCCCCCCC(=O)OC[C@]([H])(COC(=O)CCCCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C57H108O6/c1-4-7-10-13-16-19-22-25-27-28-30-32-35-38-41-44-47-50-56(59)62-53-54(52-61-55(58)49-46-43-40-37-34-31-24-21-18-15-12-9-6-3)63-57(60)51-48-45-42-39-36-33-29-26-23-20-17-14-11-8-5-2/h21,24,54H,4-20,22-23,25-53H2,1-3H3/b24-21+/t54-/m1/s1

> <INCHI_KEY>
UTGDZOIOODXGAH-DQKISZOWSA-N

> <FORMULA>
C57H108O6

> <MOLECULAR_WEIGHT>
889.485

> <EXACT_MASS>
888.814591198

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
171

> <JCHEM_AVERAGE_POLARIZABILITY>
120.6078242026817

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-3-[(9E)-hexadec-9-enoyloxy]-2-(octadecanoyloxy)propyl icosanoate

> <ALOGPS_LOGP>
10.74

> <JCHEM_LOGP>
21.229638017666666

> <ALOGPS_LOGS>
-7.91

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-6.565867985366684

> <JCHEM_POLAR_SURFACE_AREA>
78.9

> <JCHEM_REFRACTIVITY>
270.01289999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
55

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.09e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-3-[(9E)-hexadec-9-enoyloxy]-2-(octadecanoyloxy)propyl icosanoate

> <JCHEM_VEBER_RULE>
0

$$$$

Download
3D-SDF for NP0334155 (TG(16:1(9Z)/18:0/20:0)[iso6])
Download
PDB for NP0334155 (TG(16:1(9Z)/18:0/20:0)[iso6])
HEADER    PROTEIN                                 26-APR-16   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   26-APR-16         0                                  
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HETATM    2  C   UNK     0      28.143 -13.900   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      14.807 -35.460   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0     -25.204 -13.900   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      26.810 -14.670   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      13.473 -34.690   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0     -23.870 -14.670   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      25.476 -13.900   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      13.473 -33.150   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0     -22.536 -13.900   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      24.142 -14.670   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      12.139 -32.380   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0     -21.203 -14.670   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      22.809 -13.900   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      12.139 -30.840   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0     -19.869 -13.900   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      21.475 -14.670   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      10.806 -30.070   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0     -18.535 -14.670   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      20.141 -13.900   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      10.806 -28.530   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0     -17.202 -13.900   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      18.808 -14.670   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       9.472 -27.760   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0     -15.868 -14.670   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      17.474 -13.900   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0     -14.534 -13.900   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0     -13.201 -14.670   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      16.140 -14.670   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0     -11.867 -13.900   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       9.472 -26.220   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0     -10.533 -14.670   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      14.807 -13.900   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       8.138 -25.450   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -9.200 -13.900   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      13.473 -14.670   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       8.138 -23.910   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      -7.866 -14.670   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      12.139 -13.900   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       6.805 -23.140   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      -6.532 -13.900   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      10.806 -14.670   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       6.805 -21.600   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      -5.198 -14.670   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       9.472 -13.900   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       5.471 -20.830   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      -3.865 -13.900   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0       8.138 -14.670   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0       5.471 -19.290   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      -2.531 -14.670   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0       6.805 -13.900   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0       2.804 -16.210   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0       1.470 -13.900   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0       2.804 -14.670   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0       4.137 -18.520   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0      -1.197 -13.900   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0       5.471 -14.670   0.000  0.00  0.00           C+0
HETATM   58  O   UNK     0       2.804 -19.290   0.000  0.00  0.00           O+0
HETATM   59  O   UNK     0      -1.197 -12.360   0.000  0.00  0.00           O+0
HETATM   60  O   UNK     0       5.471 -16.210   0.000  0.00  0.00           O+0
HETATM   61  O   UNK     0       4.137 -16.980   0.000  0.00  0.00           O+0
HETATM   62  O   UNK     0       0.136 -14.670   0.000  0.00  0.00           O+0
HETATM   63  O   UNK     0       4.137 -13.900   0.000  0.00  0.00           O+0
HETATM   64  H   UNK     0      12.139 -27.760   0.000  0.00  0.00           H+0
HETATM   65  H   UNK     0       8.138 -28.530   0.000  0.00  0.00           H+0
HETATM   66  H   UNK     0       1.470 -15.440   0.000  0.00  0.00           H+0
CONECT    1    4                                                            
CONECT    2    5                                                            
CONECT    3    6                                                            
CONECT    4    1    7                                                       
CONECT    5    2    8                                                       
CONECT    6    3    9                                                       
CONECT    7    4   10                                                       
CONECT    8    5   11                                                       
CONECT    9    6   12                                                       
CONECT   10    7   13                                                       
CONECT   11    8   14                                                       
CONECT   12    9   15                                                       
CONECT   13   10   16                                                       
CONECT   14   11   17                                                       
CONECT   15   12   18                                                       
CONECT   16   13   19                                                       
CONECT   17   14   20                                                       
CONECT   18   15   21                                                       
CONECT   19   16   22                                                       
CONECT   20   17   23                                                       
CONECT   21   18   24   64                                                  
CONECT   22   19   25                                                       
CONECT   23   20   26                                                       
CONECT   24   21   31   65                                                  
CONECT   25   22   27                                                       
CONECT   26   23   29                                                       
CONECT   27   25   28                                                       
CONECT   28   27   30                                                       
CONECT   29   26   33                                                       
CONECT   30   28   32                                                       
CONECT   31   24   34                                                       
CONECT   32   30   35                                                       
CONECT   33   29   36                                                       
CONECT   34   31   37                                                       
CONECT   35   32   38                                                       
CONECT   36   33   39                                                       
CONECT   37   34   40                                                       
CONECT   38   35   41                                                       
CONECT   39   36   42                                                       
CONECT   40   37   43                                                       
CONECT   41   38   44                                                       
CONECT   42   39   45                                                       
CONECT   43   40   46                                                       
CONECT   44   41   47                                                       
CONECT   45   42   48                                                       
CONECT   46   43   49                                                       
CONECT   47   44   50                                                       
CONECT   48   45   51                                                       
CONECT   49   46   55                                                       
CONECT   50   47   56                                                       
CONECT   51   48   57                                                       
CONECT   52   54   61                                                       
CONECT   53   54   62                                                       
CONECT   54   52   53   63   66                                             
CONECT   55   49   58   61                                                  
CONECT   56   50   59   62                                                  
CONECT   57   51   60   63                                                  
CONECT   58   55                                                            
CONECT   59   56                                                            
CONECT   60   57                                                            
CONECT   61   52   55                                                       
CONECT   62   53   56                                                       
CONECT   63   54   57                                                       
CONECT   64   21                                                            
CONECT   65   24                                                            
CONECT   66   54                                                            
MASTER        0    0    0    0    0    0    0    0   66    0  130    0
END

Download
3D PDB for NP0334155 (TG(16:1(9Z)/18:0/20:0)[iso6])
Download
SMILES for NP0334155 (TG(16:1(9Z)/18:0/20:0)[iso6])
[H]\C(CCCCCC)=C(\[H])CCCCCCCC(=O)OC[C@]([H])(COC(=O)CCCCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCC
Download
INCHI for NP0334155 (TG(16:1(9Z)/18:0/20:0)[iso6])
InChI=1S/C57H108O6/c1-4-7-10-13-16-19-22-25-27-28-30-32-35-38-41-44-47-50-56(59)62-53-54(52-61-55(58)49-46-43-40-37-34-31-24-21-18-15-12-9-6-3)63-57(60)51-48-45-42-39-36-33-29-26-23-20-17-14-11-8-5-2/h21,24,54H,4-20,22-23,25-53H2,1-3H3/b24-21+/t54-/m1/s1
Download
View in JSmol
Synonyms
ValueSource
(2S)-3-[(9E)-Hexadec-9-enoyloxy]-2-(octadecanoyloxy)propyl icosanoic acidGenerator
Chemical FormulaC57H108O6
Average Mass889.4850 Da
Monoisotopic Mass888.81459 Da
IUPAC Name(2S)-3-[(9E)-hexadec-9-enoyloxy]-2-(octadecanoyloxy)propyl icosanoate
Traditional Name(2S)-3-[(9E)-hexadec-9-enoyloxy]-2-(octadecanoyloxy)propyl icosanoate
CAS Registry NumberNot Available
SMILES
[H]\C(CCCCCC)=C(\[H])CCCCCCCC(=O)OC[C@]([H])(COC(=O)CCCCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCC
InChI Identifier
InChI=1S/C57H108O6/c1-4-7-10-13-16-19-22-25-27-28-30-32-35-38-41-44-47-50-56(59)62-53-54(52-61-55(58)49-46-43-40-37-34-31-24-21-18-15-12-9-6-3)63-57(60)51-48-45-42-39-36-33-29-26-23-20-17-14-11-8-5-2/h21,24,54H,4-20,22-23,25-53H2,1-3H3/b24-21+/t54-/m1/s1
InChI KeyUTGDZOIOODXGAH-DQKISZOWSA-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
logP21.23ChemAxon
logS-7.9ALOGPS
pKa (Strongest Basic)-6.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area78.9 ŲChemAxon
Rotatable Bond Count55ChemAxon
Refractivity270.01 m³·mol⁻¹ChemAxon
Polarizability120.61 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 IDNot Available
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound134771574  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available