Np mrd loader

Showing NP-Card for Glycerol 1,2-dioctadecanoate 3-(9Z-octadecenoate) (NP0047958)

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Record Information
Version2.0
Created at2022-03-17 20:48:43 UTC
Updated at2022-03-17 20:48:43 UTC
NP-MRD IDNP0047958
Secondary Accession NumbersNone
Natural Product Identification
Common NameGlycerol 1,2-dioctadecanoate 3-(9Z-octadecenoate)
DescriptionGlycerol 1,2-dioctadecanoate 3-(9Z-octadecenoate), also known as 1,2-distearoyl-3-oleoylglycerol or 1-oleodistearin, 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 1,2-dioctadecanoate 3-(9Z-octadecenoate) is an extremely weak basic (essentially neutral) compound (based on its pKa). Outside of the human body, Glycerol 1,2-dioctadecanoate 3-(9Z-octadecenoate) has been detected, but not quantified in, cocoa and cocoa products and fats and oils. This could make glycerol 1,2-dioctadecanoate 3-(9Z-octadecenoate) a potential biomarker for the consumption of these foods.
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0047958 (Glycerol 1,2-dioctadecanoate 3-(9Z-octadecenoate))


  Mrv0541 05061307462D          

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M  END
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3D MOL for NP0047958 (Glycerol 1,2-dioctadecanoate 3-(9Z-octadecenoate))

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3D SDF for NP0047958 (Glycerol 1,2-dioctadecanoate 3-(9Z-octadecenoate))

  Mrv0541 05061307462D          

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M  END
> <DATABASE_ID>
NP0047958

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCC\C=C\CCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C57H108O6/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-55(58)61-52-54(63-57(60)51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3)53-62-56(59)50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h25,28,54H,4-24,26-27,29-53H2,1-3H3/b28-25+

> <INCHI_KEY>
YFFIQXNTTVSKJC-AZPGRJICSA-N

> <FORMULA>
C57H108O6

> <MOLECULAR_WEIGHT>
889.4638

> <EXACT_MASS>
888.814591188

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
120.70192662830802

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2,3-bis(octadecanoyloxy)propyl (9E)-octadec-9-enoate

> <ALOGPS_LOGP>
10.73

> <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>
2,3-bis(octadecanoyloxy)propyl (9E)-octadec-9-enoate

> <JCHEM_VEBER_RULE>
0

$$$$

Download
3D-SDF for NP0047958 (Glycerol 1,2-dioctadecanoate 3-(9Z-octadecenoate))
Download
PDB for NP0047958 (Glycerol 1,2-dioctadecanoate 3-(9Z-octadecenoate))
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      22.330  14.671   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0     -23.870 -12.003   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      20.790 -12.003   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      20.790  14.671   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0     -23.100 -10.669   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      20.020 -10.669   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      20.020  13.337   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0     -21.560 -10.669   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      18.480 -10.669   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      18.480  13.337   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0     -20.790  -9.336   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      17.710  -9.336   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      17.710  12.003   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0     -19.250  -9.336   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      16.170  -9.336   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      16.170  12.003   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0     -18.480  -8.002   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      15.400  -8.002   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      15.400  10.669   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0     -16.940  -8.002   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      13.860  -8.002   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      13.860  10.669   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0     -16.170  -6.668   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      13.090  -6.668   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      13.090   9.336   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0     -14.630  -6.668   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      11.550  -6.668   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      11.550   9.336   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0     -13.860  -5.335   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      10.780  -5.335   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      10.780   8.002   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0     -12.320  -5.335   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       9.240  -5.335   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       9.240   8.002   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0     -11.550  -4.001   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       8.470  -4.001   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       8.470   6.668   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0     -10.010  -4.001   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       6.930  -4.001   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       6.930   6.668   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      -9.240  -2.667   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       6.160  -2.667   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       6.160   5.335   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      -7.700  -2.667   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       4.620  -2.667   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       4.620   5.335   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      -6.930  -1.334   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0       3.850  -1.334   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0       3.850   4.001   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      -5.390  -1.334   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0       2.310  -1.334   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0       0.000   2.667   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      -2.310   1.334   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      -0.770   1.334   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0       2.310   4.001   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0      -4.620   0.000   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0       1.540   0.000   0.000  0.00  0.00           C+0
HETATM   58  O   UNK     0       1.540   5.335   0.000  0.00  0.00           O+0
HETATM   59  O   UNK     0      -5.390   1.334   0.000  0.00  0.00           O+0
HETATM   60  O   UNK     0       2.310   1.334   0.000  0.00  0.00           O+0
HETATM   61  O   UNK     0       1.540   2.667   0.000  0.00  0.00           O+0
HETATM   62  O   UNK     0      -3.080   0.000   0.000  0.00  0.00           O+0
HETATM   63  O   UNK     0       0.000   0.000   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   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                                                  
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                                                       
MASTER        0    0    0    0    0    0    0    0   63    0  124    0
END

Download
3D PDB for NP0047958 (Glycerol 1,2-dioctadecanoate 3-(9Z-octadecenoate))
Download
SMILES for NP0047958 (Glycerol 1,2-dioctadecanoate 3-(9Z-octadecenoate))
CCCCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCC\C=C\CCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCC
Download
INCHI for NP0047958 (Glycerol 1,2-dioctadecanoate 3-(9Z-octadecenoate))
InChI=1S/C57H108O6/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-55(58)61-52-54(63-57(60)51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3)53-62-56(59)50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h25,28,54H,4-24,26-27,29-53H2,1-3H3/b28-25+
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View in JSmol
Synonyms
ValueSource
Glycerol 1,2-dioctadecanoic acid 3-(9Z-octadecenoic acid)Generator
1,2-Distearoyl-3-oleoylglycerolHMDB
1-OleodistearinHMDB
1-Oleoyl-2,3-distearoylglycerolHMDB
9-Octadecenoic acid 2,3-bis[(1-oxooctadecyl)oxy]propyl esterHMDB
a,b-DistearooleinHMDB
2,3-Bis(octadecanoyloxy)propyl (9E)-octadec-9-enoic acidGenerator
Chemical FormulaC57H108O6
Average Mass889.4638 Da
Monoisotopic Mass888.81459 Da
IUPAC Name2,3-bis(octadecanoyloxy)propyl (9E)-octadec-9-enoate
Traditional Name2,3-bis(octadecanoyloxy)propyl (9E)-octadec-9-enoate
CAS Registry Number28880-75-3
SMILES
CCCCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCC\C=C\CCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCC
InChI Identifier
InChI=1S/C57H108O6/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-55(58)61-52-54(63-57(60)51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3)53-62-56(59)50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h25,28,54H,4-24,26-27,29-53H2,1-3H3/b28-25+
InChI KeyYFFIQXNTTVSKJC-AZPGRJICSA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Theobroma cacaoFooDB
    • Shmuel Yannai Dictionary of Food Compounds with CD-ROM: Additives, Flavors, and Ingredients. Chap...
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
logP10.73ALOGPS
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
Polarizability120.7 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
HMDB IDHMDB0034386  
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB012770  
KNApSAcK IDNot Available
Chemspider ID4705395  
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound5798023  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References