Np mrd loader

Showing NP-Card for TG(i-20:0/i-21:0/i-12:0) (NP0340084)

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Record Information
Version2.0
Created at2024-09-12 01:25:22 UTC
Updated at2024-09-12 01:25:22 UTC
NP-MRD IDNP0340084
Secondary Accession NumbersNone
Natural Product Identification
Common NameTG(i-20:0/i-21:0/i-12:0)
DescriptionTG(i-20:0/I-21:0/I-12:0) 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(i-20:0/I-21:0/I-12:0) Is an extremely weak basic (essentially neutral) compound (based on its pKa). TG(I-20:0/I-21:0/I-12:0) Can be biosynthesized from DG(I-20:0/I-21:0/0:0) And isododecanoyl-CoA; which is mediated by the enzyme diacylglycerol O-acyltransferase. In humans, TG(I-20:0/I-21:0/I-12:0) Is involved in the metabolic disorder called de novo triacylglycerol biosynthesis pathway.
Structure
Thumb
MOLSDFPDBSMILESInChI

MOL for NP0340084 (TG(i-20:0/i-21:0/i-12:0))

1-18-methylnonadecanoyl-2-19-methyleicosanoyl-3-10-methylundecanoyl-sn-glycerol TG(i-20:0/i-21:0/i-12:0)
  Mrv1652303042002492D          

 63 62  0  0  1  0            999 V2000
   24.1443   -6.4802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1832   -7.0352    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   22.2219   -6.4804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.1442   -5.3703    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.2606   -7.0352    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.4330   -8.1452    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.9384   -8.1590    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

3D MOL for NP0340084 (TG(i-20:0/i-21:0/i-12:0))

Download
3D SDF for NP0340084 (TG(i-20:0/i-21:0/i-12:0))
1-18-methylnonadecanoyl-2-19-methyleicosanoyl-3-10-methylundecanoyl-sn-glycerol TG(i-20:0/i-21:0/i-12:0)
  Mrv1652303042002492D          

 63 62  0  0  1  0            999 V2000
   24.1443   -6.4802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1832   -7.0352    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   24.1442   -5.3703    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
NP0340084

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H][C@](COC(=O)CCCCCCCCCCCCCCCCC(C)C)(COC(=O)CCCCCCCCC(C)C)OC(=O)CCCCCCCCCCCCCCCCCC(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C56H108O6/c1-50(2)42-36-30-24-20-16-12-8-7-9-15-19-23-27-35-41-47-56(59)62-53(49-61-55(58)46-40-34-29-28-32-38-44-52(5)6)48-60-54(57)45-39-33-26-22-18-14-11-10-13-17-21-25-31-37-43-51(3)4/h50-53H,7-49H2,1-6H3/t53-/m0/s1

> <INCHI_KEY>
SUPWNKXRCWZBHV-DTSDQNDWSA-N

> <FORMULA>
C56H108O6

> <MOLECULAR_WEIGHT>
877.474

> <EXACT_MASS>
876.814591198

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
170

> <JCHEM_AVERAGE_POLARIZABILITY>
119.3361168754914

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-1-[(18-methylnonadecanoyl)oxy]-3-[(10-methylundecanoyl)oxy]propan-2-yl 19-methylicosanoate

> <ALOGPS_LOGP>
10.29

> <JCHEM_LOGP>
20.674342303333333

> <ALOGPS_LOGS>
-7.94

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-6.565867985366662

> <JCHEM_POLAR_SURFACE_AREA>
78.9

> <JCHEM_REFRACTIVITY>
264.1381

> <JCHEM_ROTATABLE_BOND_COUNT>
52

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.00e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-1-[(18-methylnonadecanoyl)oxy]-3-[(10-methylundecanoyl)oxy]propan-2-yl 19-methylicosanoate

> <JCHEM_VEBER_RULE>
0

$$$$

Download
3D-SDF for NP0340084 (TG(i-20:0/i-21:0/i-12:0))
Download
PDB for NP0340084 (TG(i-20:0/i-21:0/i-12:0))
HEADER    PROTEIN                                 04-MAR-20   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: 1-18-methylnonadecanoyl-2-19-methyleicosanoyl-3-10
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-MAR-20         0                                  
HETATM    1  C   UNK     0      45.069 -12.096   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      43.275 -13.132   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      41.481 -12.097   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0      45.069 -10.025   0.000  0.00  0.00           O+0
HETATM    5  O   UNK     0      39.686 -13.132   0.000  0.00  0.00           O+0
HETATM    6  O   UNK     0      41.875 -15.204   0.000  0.00  0.00           O+0
HETATM    7  H   UNK     0      44.685 -15.230   0.000  0.00  0.00           H+0
HETATM    8  C   UNK     0      43.736  -9.255   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      43.736  -7.815   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0      42.402 -10.026   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      41.069  -9.255   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      39.736 -10.026   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      38.403  -9.255   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      37.070 -10.026   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      35.737  -9.255   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      34.404 -10.026   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      33.071  -9.255   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      31.738 -10.026   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      30.405  -9.255   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      29.072 -10.026   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      27.739  -9.255   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      26.406 -10.026   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      25.073  -9.255   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      23.740 -10.026   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      22.407  -9.255   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      21.074 -10.026   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      19.741  -9.255   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      19.741 -10.795   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      40.541 -15.974   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      40.541 -17.415   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0      39.208 -15.203   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      37.875 -15.974   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      36.542 -15.203   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      35.209 -15.974   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      33.876 -15.203   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      32.543 -15.974   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      31.210 -15.203   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      29.877 -15.974   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      28.544 -15.203   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      27.211 -15.974   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      25.878 -15.203   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      24.545 -15.974   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      23.211 -15.203   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      21.878 -15.974   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      20.545 -15.203   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      19.212 -15.974   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      17.879 -15.203   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      16.546 -15.974   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      15.213 -15.203   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      15.213 -16.743   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      38.353 -12.362   0.000  0.00  0.00           C+0
HETATM   52  O   UNK     0      38.353 -10.922   0.000  0.00  0.00           O+0
HETATM   53  C   UNK     0      37.020 -13.133   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      35.687 -12.362   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      34.354 -13.133   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0      33.021 -12.362   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0      31.688 -13.133   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0      30.355 -12.362   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0      29.021 -13.133   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0      27.688 -12.362   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0      26.355 -13.133   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0      25.022 -12.362   0.000  0.00  0.00           C+0
HETATM   63  C   UNK     0      25.022 -13.902   0.000  0.00  0.00           C+0
CONECT    1    2    4                                                       
CONECT    2    1    6    7    3                                             
CONECT    3    2    5                                                       
CONECT    4    1    8                                                       
CONECT    5    3   51                                                       
CONECT    6    2   29                                                       
CONECT    7    2                                                            
CONECT    8    4    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   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                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26                                                            
CONECT   29    6   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29   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   48                                                       
CONECT   48   47   49   50                                                  
CONECT   49   48                                                            
CONECT   50   48                                                            
CONECT   51    5   52   53                                                  
CONECT   52   51                                                            
CONECT   53   51   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   63                                                  
CONECT   62   61                                                            
CONECT   63   61                                                            
MASTER        0    0    0    0    0    0    0    0   63    0  124    0
END

Download
3D PDB for NP0340084 (TG(i-20:0/i-21:0/i-12:0))
Download
SMILES for NP0340084 (TG(i-20:0/i-21:0/i-12:0))
[H][C@](COC(=O)CCCCCCCCCCCCCCCCC(C)C)(COC(=O)CCCCCCCCC(C)C)OC(=O)CCCCCCCCCCCCCCCCCC(C)C
Download
INCHI for NP0340084 (TG(i-20:0/i-21:0/i-12:0))
InChI=1S/C56H108O6/c1-50(2)42-36-30-24-20-16-12-8-7-9-15-19-23-27-35-41-47-56(59)62-53(49-61-55(58)46-40-34-29-28-32-38-44-52(5)6)48-60-54(57)45-39-33-26-22-18-14-11-10-13-17-21-25-31-37-43-51(3)4/h50-53H,7-49H2,1-6H3/t53-/m0/s1
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View in JSmol
Synonyms
ValueSource
1-isoeicosanoyl-2-isoheneicosanoyl-3-isododecanoyl-glycerolSMPDB, HMDB
TG(i-20:0/i-21:0/i-12:0)SMPDB
TG(53:0)SMPDB, HMDB
Tag(i-20:0/i-21:0/i-12:0)SMPDB, HMDB
Tag(53:0)SMPDB, HMDB
Triacylglycerol(i-20:0/i-21:0/i-12:0)SMPDB, HMDB
Triacylglycerol(53:0)SMPDB, HMDB
TriacylglycerolSMPDB, HMDB
TriglycerideSMPDB, HMDB
Tracylglycerol(53:0)Lipid Annotator, HMDB
Tracylglycerol(i-20:0/i-21:0/i-12:0)Lipid Annotator, HMDB
Chemical FormulaC56H108O6
Average Mass877.4740 Da
Monoisotopic Mass876.81459 Da
IUPAC Name(2S)-1-[(18-methylnonadecanoyl)oxy]-3-[(10-methylundecanoyl)oxy]propan-2-yl 19-methylicosanoate
Traditional Name(2S)-1-[(18-methylnonadecanoyl)oxy]-3-[(10-methylundecanoyl)oxy]propan-2-yl 19-methylicosanoate
CAS Registry NumberNot Available
SMILES
[H][C@](COC(=O)CCCCCCCCCCCCCCCCC(C)C)(COC(=O)CCCCCCCCC(C)C)OC(=O)CCCCCCCCCCCCCCCCCC(C)C
InChI Identifier
InChI=1S/C56H108O6/c1-50(2)42-36-30-24-20-16-12-8-7-9-15-19-23-27-35-41-47-56(59)62-53(49-61-55(58)46-40-34-29-28-32-38-44-52(5)6)48-60-54(57)45-39-33-26-22-18-14-11-10-13-17-21-25-31-37-43-51(3)4/h50-53H,7-49H2,1-6H3/t53-/m0/s1
InChI KeySUPWNKXRCWZBHV-DTSDQNDWSA-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
logP10.29ALOGPS
logP20.67ChemAxon
logS-7.9ALOGPS
pKa (Strongest Basic)-6.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area78.9 ŲChemAxon
Rotatable Bond Count52ChemAxon
Refractivity264.14 m³·mol⁻¹ChemAxon
Polarizability119.34 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
HMDB IDHMDB0065502  
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB037530  
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound131773084  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available