Np mrd loader

Showing NP-Card for Glycerol 1,3-di-(9Z,12Z-octadecadienoate) 2-hexadecanoate (NP0336624)

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Record Information
Version2.0
Created at2024-09-11 07:08:10 UTC
Updated at2024-09-11 07:08:10 UTC
NP-MRD IDNP0336624
Secondary Accession NumbersNone
Natural Product Identification
Common NameGlycerol 1,3-di-(9Z,12Z-octadecadienoate) 2-hexadecanoate
DescriptionGlycerol 1,3-di-(9Z,12Z-octadecadienoate) 2-hexadecanoate, also known as 4-chloro-5,6-dihydroxy-indole-1-sulfonate or a,a'-dilinoleopalmitin, 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 1,3-di-(9Z,12Z-octadecadienoate) 2-hexadecanoate is an extremely weak basic (essentially neutral) compound (based on its pKa). Outside of the human body, Glycerol 1,3-di-(9Z,12Z-octadecadienoate) 2-hexadecanoate has been detected, but not quantified in, fats and oils. This could make glycerol 1,3-di-(9Z,12Z-octadecadienoate) 2-hexadecanoate a potential biomarker for the consumption of these foods.
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0336624 (Glycerol 1,3-di-(9Z,12Z-octadecadienoate) 2-hexadecanoate)


  Mrv0541 05061305442D          

 61 60  0  0  0  0            999 V2000
   15.7080   14.0122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.8622   -8.9624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6642   -5.0541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1654   13.3256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   15.7995   12.5862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.5815   -8.3287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8534   -4.2619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2569   11.8996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.7582   -8.3815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6767   -4.2091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

3D MOL for NP0336624 (Glycerol 1,3-di-(9Z,12Z-octadecadienoate) 2-hexadecanoate)

Download
3D SDF for NP0336624 (Glycerol 1,3-di-(9Z,12Z-octadecadienoate) 2-hexadecanoate)

  Mrv0541 05061305442D          

 61 60  0  0  0  0            999 V2000
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M  END
> <DATABASE_ID>
NP0336624

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCC\C=C\C\C=C\CCCCC)COC(=O)CCCCCCC\C=C\C\C=C\CCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C55H98O6/c1-4-7-10-13-16-19-22-25-27-30-32-35-38-41-44-47-53(56)59-50-52(61-55(58)49-46-43-40-37-34-29-24-21-18-15-12-9-6-3)51-60-54(57)48-45-42-39-36-33-31-28-26-23-20-17-14-11-8-5-2/h16-17,19-20,25-28,52H,4-15,18,21-24,29-51H2,1-3H3/b19-16+,20-17+,27-25+,28-26+

> <INCHI_KEY>
KRVYYALDCAWYEF-OZBINYCYSA-N

> <FORMULA>
C55H98O6

> <MOLECULAR_WEIGHT>
855.363

> <EXACT_MASS>
854.736340868

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
111.14101488779227

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-(hexadecanoyloxy)-3-[(9E,12E)-octadeca-9,12-dienoyloxy]propyl (9E,12E)-octadeca-9,12-dienoate

> <ALOGPS_LOGP>
10.75

> <JCHEM_LOGP>
19.254735717666666

> <ALOGPS_LOGS>
-8.11

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-6.565867985366706

> <JCHEM_POLAR_SURFACE_AREA>
78.9

> <JCHEM_REFRACTIVITY>
264.16069999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
50

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.68e-06 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-(hexadecanoyloxy)-3-[(9E,12E)-octadeca-9,12-dienoyloxy]propyl (9E,12E)-octadeca-9,12-dienoate

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for NP0336624 (Glycerol 1,3-di-(9Z,12Z-octadecadienoate) 2-hexadecanoate)
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PDB for NP0336624 (Glycerol 1,3-di-(9Z,12Z-octadecadienoate) 2-hexadecanoate)
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      29.322  26.156   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      48.276 -16.730   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      16.173  -9.434   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      30.175  24.874   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      46.739 -16.829   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      17.710  -9.336   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      29.492  23.494   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      45.885 -15.547   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      18.393  -7.956   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      30.346  22.213   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      44.349 -15.645   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      19.930  -7.857   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      29.663  20.832   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      43.495 -14.364   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      20.613  -6.477   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      30.517  19.551   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      41.958 -14.462   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      22.150  -6.378   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      29.834  18.170   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      41.104 -13.181   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      22.833  -4.998   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      30.688  16.889   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      39.567 -13.279   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      24.370  -4.899   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      32.225  16.987   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      38.714 -11.998   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      33.078  15.706   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      39.397 -10.617   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      25.053  -3.519   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      34.615  15.804   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      38.543  -9.336   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      35.469  14.523   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      39.226  -7.956   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      26.590  -3.420   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      34.786  13.142   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      38.372  -6.674   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      27.273  -2.040   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      35.640  11.861   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      39.055  -5.294   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      28.809  -1.942   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      34.957  10.481   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      38.201  -4.012   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      29.492  -0.561   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      35.811   9.199   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      36.664  -4.111   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      31.029  -0.463   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      35.127   7.819   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      35.811  -2.829   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      31.712   0.917   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      36.152   3.875   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      36.323   1.213   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      35.469   2.495   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      35.981   6.537   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      36.494  -1.449   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      33.249   1.016   0.000  0.00  0.00           C+0
HETATM   56  O   UNK     0      37.518   6.636   0.000  0.00  0.00           O+0
HETATM   57  O   UNK     0      38.031  -1.350   0.000  0.00  0.00           O+0
HETATM   58  O   UNK     0      34.103  -0.266   0.000  0.00  0.00           O+0
HETATM   59  O   UNK     0      35.298   5.157   0.000  0.00  0.00           O+0
HETATM   60  O   UNK     0      35.640  -0.167   0.000  0.00  0.00           O+0
HETATM   61  O   UNK     0      33.932   2.396   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   29                                                       
CONECT   25   22   27                                                       
CONECT   26   23   28                                                       
CONECT   27   25   30                                                       
CONECT   28   26   31                                                       
CONECT   29   24   34                                                       
CONECT   30   27   32                                                       
CONECT   31   28   33                                                       
CONECT   32   30   35                                                       
CONECT   33   31   36                                                       
CONECT   34   29   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   53                                                       
CONECT   48   45   54                                                       
CONECT   49   46   55                                                       
CONECT   50   52   59                                                       
CONECT   51   52   60                                                       
CONECT   52   50   51   61                                                  
CONECT   53   47   56   59                                                  
CONECT   54   48   57   60                                                  
CONECT   55   49   58   61                                                  
CONECT   56   53                                                            
CONECT   57   54                                                            
CONECT   58   55                                                            
CONECT   59   50   53                                                       
CONECT   60   51   54                                                       
CONECT   61   52   55                                                       
MASTER        0    0    0    0    0    0    0    0   61    0  120    0
END

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3D PDB for NP0336624 (Glycerol 1,3-di-(9Z,12Z-octadecadienoate) 2-hexadecanoate)
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SMILES for NP0336624 (Glycerol 1,3-di-(9Z,12Z-octadecadienoate) 2-hexadecanoate)
CCCCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCC\C=C\C\C=C\CCCCC)COC(=O)CCCCCCC\C=C\C\C=C\CCCCC
Download
INCHI for NP0336624 (Glycerol 1,3-di-(9Z,12Z-octadecadienoate) 2-hexadecanoate)
InChI=1S/C55H98O6/c1-4-7-10-13-16-19-22-25-27-30-32-35-38-41-44-47-53(56)59-50-52(61-55(58)49-46-43-40-37-34-29-24-21-18-15-12-9-6-3)51-60-54(57)48-45-42-39-36-33-31-28-26-23-20-17-14-11-8-5-2/h16-17,19-20,25-28,52H,4-15,18,21-24,29-51H2,1-3H3/b19-16+,20-17+,27-25+,28-26+
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View in JSmol
Synonyms
ValueSource
Glycerol 1,3-di-(9Z,12Z-octadecadienoic acid) 2-hexadecanoic acidGenerator
4-Chloro-5,6-dihydroxy-indole-1-sulfonateHMDB
9,12-Octadecadienoic acid 2-[(1-oxohexadecyl)oxy]-1,3-propanediyl esterHMDB
a,A'-dilinoleopalmitinHMDB
BerulideHMDB
Glycerol 2-hexadecanoate 1,3-di-(9Z,12Z-octadecadienoate)HMDB
2-(Hexadecanoyloxy)-3-[(9E,12E)-octadeca-9,12-dienoyloxy]propyl (9E,12E)-octadeca-9,12-dienoic acidGenerator
Chemical FormulaC55H98O6
Average Mass855.3630 Da
Monoisotopic Mass854.73634 Da
IUPAC Name2-(hexadecanoyloxy)-3-[(9E,12E)-octadeca-9,12-dienoyloxy]propyl (9E,12E)-octadeca-9,12-dienoate
Traditional Name2-(hexadecanoyloxy)-3-[(9E,12E)-octadeca-9,12-dienoyloxy]propyl (9E,12E)-octadeca-9,12-dienoate
CAS Registry NumberNot Available
SMILES
CCCCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCC\C=C\C\C=C\CCCCC)COC(=O)CCCCCCC\C=C\C\C=C\CCCCC
InChI Identifier
InChI=1S/C55H98O6/c1-4-7-10-13-16-19-22-25-27-30-32-35-38-41-44-47-53(56)59-50-52(61-55(58)49-46-43-40-37-34-29-24-21-18-15-12-9-6-3)51-60-54(57)48-45-42-39-36-33-31-28-26-23-20-17-14-11-8-5-2/h16-17,19-20,25-28,52H,4-15,18,21-24,29-51H2,1-3H3/b19-16+,20-17+,27-25+,28-26+
InChI KeyKRVYYALDCAWYEF-OZBINYCYSA-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
    • 

  • Octadecanoid
    • 

  • 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
logP10.75ALOGPS
logP19.25ChemAxon
logS-8.1ALOGPS
pKa (Strongest Basic)-6.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area78.9 ŲChemAxon
Rotatable Bond Count50ChemAxon
Refractivity264.16 m³·mol⁻¹ChemAxon
Polarizability111.14 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
HMDB IDHMDB0031118  
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB003127  
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound15607289  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References