Showing NP-Card for Glycerol triheptadecanoate (NP0336093)

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Record Information
Version2.0
Created at2024-09-11 04:42:27 UTC
Updated at2024-09-11 04:42:27 UTC
NP-MRD IDNP0336093
Secondary Accession NumbersNone
Natural Product Identification
Common NameGlycerol triheptadecanoate
DescriptionGlycerol triheptadecanoate, also known as triheptadecanoin, 8CI or trimargarin, 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. Glycerol triheptadecanoate is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral.
Structure
Thumb
MOLSDFPDBSMILESInChI

MOL for NP0336093 (Glycerol triheptadecanoate)

  Mrv0541 05061305432D          

 60 59  0  0  0  0            999 V2000
  -13.0895    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0604    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  -12.3750    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.2303   -3.5803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6605    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6315    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2303   -2.7553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9461    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 60 51  1  0  0  0  0
 60 54  1  0  0  0  0
M  END
Download

3D MOL for NP0336093 (Glycerol triheptadecanoate)

Download
3D SDF for NP0336093 (Glycerol triheptadecanoate)
  Mrv0541 05061305432D          

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M  END
> <DATABASE_ID>
NP0336093

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C54H104O6/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-52(55)58-49-51(60-54(57)48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3)50-59-53(56)47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h51H,4-50H2,1-3H3

> <INCHI_KEY>
FBFWDBGUSMGXPI-UHFFFAOYSA-N

> <FORMULA>
C54H104O6

> <MOLECULAR_WEIGHT>
849.4

> <EXACT_MASS>
848.78329106

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
116.82392132950261

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1,3-bis(heptadecanoyloxy)propan-2-yl heptadecanoate

> <ALOGPS_LOGP>
10.64

> <JCHEM_LOGP>
20.25785367933333

> <ALOGPS_LOGS>
-7.89

> <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>
255.09330000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
53

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.11e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,3-bis(heptadecanoyloxy)propan-2-yl heptadecanoate

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for NP0336093 (Glycerol triheptadecanoate)
Download
PDB for NP0336093 (Glycerol triheptadecanoate)
HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0     -24.434  14.107   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      26.246  14.107   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0     -11.097  -7.453   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0     -23.100  13.337   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      24.913  13.337   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -9.763  -6.683   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0     -21.766  14.107   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      23.579  14.107   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -9.763  -5.143   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0     -20.433  13.337   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      22.245  13.337   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -8.429  -4.373   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0     -19.099  14.107   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      20.911  14.107   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -8.429  -2.833   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0     -17.765  13.337   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      19.578  13.337   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -7.096  -2.063   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0     -16.432  14.107   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      18.244  14.107   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -7.096  -0.523   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0     -15.098  13.337   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      16.910  13.337   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -5.762   0.247   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0     -13.764  14.107   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      15.577  14.107   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -5.762   1.787   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0     -12.431  13.337   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      14.243  13.337   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -4.428   2.557   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0     -11.097  14.107   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      12.909  14.107   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -4.428   4.097   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -9.763  13.337   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      11.576  13.337   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -3.095   4.867   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      -8.429  14.107   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      10.242  14.107   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      -3.095   6.407   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      -7.096  13.337   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       8.908  13.337   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      -1.761   7.177   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      -5.762  14.107   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       7.575  14.107   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      -1.761   8.717   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      -4.428  13.337   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       6.241  13.337   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      -0.427   9.487   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      -0.427  14.107   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0       2.240  14.107   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0       0.906  13.337   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      -3.095  14.107   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0       4.907  14.107   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      -0.427  11.027   0.000  0.00  0.00           C+0
HETATM   55  O   UNK     0      -3.095  15.647   0.000  0.00  0.00           O+0
HETATM   56  O   UNK     0       4.907  15.647   0.000  0.00  0.00           O+0
HETATM   57  O   UNK     0      -1.761  11.797   0.000  0.00  0.00           O+0
HETATM   58  O   UNK     0      -1.761  13.337   0.000  0.00  0.00           O+0
HETATM   59  O   UNK     0       3.574  13.337   0.000  0.00  0.00           O+0
HETATM   60  O   UNK     0       0.906  11.797   0.000  0.00  0.00           O+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                                                       
CONECT   22   19   25                                                       
CONECT   23   20   26                                                       
CONECT   24   21   27                                                       
CONECT   25   22   28                                                       
CONECT   26   23   29                                                       
CONECT   27   24   30                                                       
CONECT   28   25   31                                                       
CONECT   29   26   32                                                       
CONECT   30   27   33                                                       
CONECT   31   28   34                                                       
CONECT   32   29   35                                                       
CONECT   33   30   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   52                                                       
CONECT   47   44   53                                                       
CONECT   48   45   54                                                       
CONECT   49   51   58                                                       
CONECT   50   51   59                                                       
CONECT   51   49   50   60                                                  
CONECT   52   46   55   58                                                  
CONECT   53   47   56   59                                                  
CONECT   54   48   57   60                                                  
CONECT   55   52                                                            
CONECT   56   53                                                            
CONECT   57   54                                                            
CONECT   58   49   52                                                       
CONECT   59   50   53                                                       
CONECT   60   51   54                                                       
MASTER        0    0    0    0    0    0    0    0   60    0  118    0
END

Download
3D PDB for NP0336093 (Glycerol triheptadecanoate)
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SMILES for NP0336093 (Glycerol triheptadecanoate)
CCCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCC
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INCHI for NP0336093 (Glycerol triheptadecanoate)
InChI=1S/C54H104O6/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-52(55)58-49-51(60-54(57)48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3)50-59-53(56)47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h51H,4-50H2,1-3H3
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View in JSmol
Synonyms
ValueSource
Glycerol triheptadecanoic acidGenerator
1,2,3-Propanetriyl triheptadecanoateHMDB
Triheptadecanoin, 8ciHMDB
TrimargarinHMDB
Chemical FormulaC54H104O6
Average Mass849.4000 Da
Monoisotopic Mass848.78329 Da
IUPAC Name1,3-bis(heptadecanoyloxy)propan-2-yl heptadecanoate
Traditional Name1,3-bis(heptadecanoyloxy)propan-2-yl heptadecanoate
CAS Registry NumberNot Available
SMILES
CCCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCC
InChI Identifier
InChI=1S/C54H104O6/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-52(55)58-49-51(60-54(57)48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3)50-59-53(56)47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h51H,4-50H2,1-3H3
InChI KeyFBFWDBGUSMGXPI-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 Descriptors
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
logP10.64ALOGPS
logP20.26ChemAxon
logS-7.9ALOGPS
pKa (Strongest Basic)-6.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area78.9 ŲChemAxon
Rotatable Bond Count53ChemAxon
Refractivity255.09 m³·mol⁻¹ChemAxon
Polarizability116.82 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
HMDB IDHMDB0031106  
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB003113  
KNApSAcK IDNot Available
Chemspider ID2860372  
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound3625612  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References