NP-MRD: Showing NP-Card for Glycerol 1,3-dihexadecanoate 2-(9Z,12Z-octadecadienoate) (NP0046111)

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Record Information

Version

2.0

Created at

2022-03-17 19:48:34 UTC

Updated at

2022-03-17 19:48:34 UTC

NP-MRD ID

NP0046111

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Glycerol 1,3-dihexadecanoate 2-(9Z,12Z-octadecadienoate)

Description

Glycerol 1,3-dihexadecanoate 2-(9Z,12Z-octadecadienoate), also known as a,a'-dipalmitolinolein, 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-dihexadecanoate 2-(9Z,12Z-octadecadienoate) is an extremely weak basic (essentially neutral) compound (based on its pKa). Outside of the human body, Glycerol 1,3-dihexadecanoate 2-(9Z,12Z-octadecadienoate) has been detected, but not quantified in, cocoa and cocoa products and fats and oils. This could make glycerol 1,3-dihexadecanoate 2-(9Z,12Z-octadecadienoate) a potential biomarker for the consumption of these foods.

Structure

MOL SDF PDB SMILES InChI


  Mrv0541 05061305442D          

 59 58  0  0  0  0            999 V2000
   12.6394    0.9435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6500  -12.2565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2105  -12.2565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9249    1.3560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6500  -11.4315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2105  -11.4315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9249    2.1810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9355  -11.0190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4960  -11.0190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2105    2.5935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9355  -10.1940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4960  -10.1940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2105    3.4185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2211   -9.7815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7815   -9.7815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4960    3.8310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2211   -8.9565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7815   -8.9565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4960    4.6560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4934   -8.5440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0671   -8.5440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7815    5.0685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4934   -7.7190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0671   -7.7190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0671    4.6560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3526    5.0685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2079   -7.3065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3526   -7.3065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6381    4.6560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2079   -6.4815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3526   -6.4815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6381    3.8310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9224   -6.0690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6381   -6.0690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9237    3.4185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9224   -5.2440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6381   -5.2440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9237    2.5935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6368   -4.8315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9237   -4.8315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2092    2.1810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6368   -4.0065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9237   -4.0065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2092    1.3560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3513   -3.5940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2092   -3.5940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4947    0.9435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0658   -1.5315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4947   -1.5315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7802   -1.1190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3513   -2.7690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2092   -2.7690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4947    0.1185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6368   -2.3565    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9237   -2.3565    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2092   -0.2940    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0658   -2.3565    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4947   -2.3565    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7802   -0.2940    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0
  5  2  1  0  0  0  0
  6  3  1  0  0  0  0
  7  4  1  0  0  0  0
  8  5  1  0  0  0  0
  9  6  1  0  0  0  0
 10  7  1  0  0  0  0
 11  8  1  0  0  0  0
 12  9  1  0  0  0  0
 13 10  1  0  0  0  0
 14 11  1  0  0  0  0
 15 12  1  0  0  0  0
 16 13  1  0  0  0  0
 17 14  1  0  0  0  0
 18 15  1  0  0  0  0
 19 16  2  0  0  0  0
 20 17  1  0  0  0  0
 21 18  1  0  0  0  0
 22 19  1  0  0  0  0
 23 20  1  0  0  0  0
 24 21  1  0  0  0  0
 25 22  1  0  0  0  0
 26 25  2  0  0  0  0
 27 23  1  0  0  0  0
 28 24  1  0  0  0  0
 29 26  1  0  0  0  0
 30 27  1  0  0  0  0
 31 28  1  0  0  0  0
 32 29  1  0  0  0  0
 33 30  1  0  0  0  0
 34 31  1  0  0  0  0
 35 32  1  0  0  0  0
 36 33  1  0  0  0  0
 37 34  1  0  0  0  0
 38 35  1  0  0  0  0
 39 36  1  0  0  0  0
 40 37  1  0  0  0  0
 41 38  1  0  0  0  0
 42 39  1  0  0  0  0
 43 40  1  0  0  0  0
 44 41  1  0  0  0  0
 45 42  1  0  0  0  0
 46 43  1  0  0  0  0
 47 44  1  0  0  0  0
 50 48  1  0  0  0  0
 50 49  1  0  0  0  0
 51 45  1  0  0  0  0
 52 46  1  0  0  0  0
 53 47  1  0  0  0  0
 54 51  2  0  0  0  0
 55 52  2  0  0  0  0
 56 53  2  0  0  0  0
 57 48  1  0  0  0  0
 57 51  1  0  0  0  0
 58 49  1  0  0  0  0
 58 52  1  0  0  0  0
 59 50  1  0  0  0  0
 59 53  1  0  0  0  0
M  END


  Mrv0541 05061305442D          

 59 58  0  0  0  0            999 V2000
   12.6394    0.9435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6500  -12.2565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2105  -12.2565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9249    1.3560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6500  -11.4315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2105  -11.4315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9249    2.1810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9355  -11.0190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4960  -11.0190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2105    2.5935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9355  -10.1940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4960  -10.1940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2105    3.4185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2211   -9.7815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7815   -9.7815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4960    3.8310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2211   -8.9565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7815   -8.9565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4960    4.6560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4934   -8.5440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0671   -8.5440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7815    5.0685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4934   -7.7190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0671   -7.7190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0671    4.6560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3526    5.0685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2079   -7.3065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3526   -7.3065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6381    4.6560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2079   -6.4815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3526   -6.4815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6381    3.8310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9224   -6.0690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6381   -6.0690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9237    3.4185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9224   -5.2440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6381   -5.2440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9237    2.5935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6368   -4.8315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9237   -4.8315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2092    2.1810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6368   -4.0065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9237   -4.0065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2092    1.3560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3513   -3.5940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2092   -3.5940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4947    0.9435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0658   -1.5315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4947   -1.5315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7802   -1.1190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3513   -2.7690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2092   -2.7690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4947    0.1185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6368   -2.3565    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9237   -2.3565    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2092   -0.2940    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0658   -2.3565    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4947   -2.3565    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7802   -0.2940    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0
  5  2  1  0  0  0  0
  6  3  1  0  0  0  0
  7  4  1  0  0  0  0
  8  5  1  0  0  0  0
  9  6  1  0  0  0  0
 10  7  1  0  0  0  0
 11  8  1  0  0  0  0
 12  9  1  0  0  0  0
 13 10  1  0  0  0  0
 14 11  1  0  0  0  0
 15 12  1  0  0  0  0
 16 13  1  0  0  0  0
 17 14  1  0  0  0  0
 18 15  1  0  0  0  0
 19 16  2  0  0  0  0
 20 17  1  0  0  0  0
 21 18  1  0  0  0  0
 22 19  1  0  0  0  0
 23 20  1  0  0  0  0
 24 21  1  0  0  0  0
 25 22  1  0  0  0  0
 26 25  2  0  0  0  0
 27 23  1  0  0  0  0
 28 24  1  0  0  0  0
 29 26  1  0  0  0  0
 30 27  1  0  0  0  0
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 32 29  1  0  0  0  0
 33 30  1  0  0  0  0
 34 31  1  0  0  0  0
 35 32  1  0  0  0  0
 36 33  1  0  0  0  0
 37 34  1  0  0  0  0
 38 35  1  0  0  0  0
 39 36  1  0  0  0  0
 40 37  1  0  0  0  0
 41 38  1  0  0  0  0
 42 39  1  0  0  0  0
 43 40  1  0  0  0  0
 44 41  1  0  0  0  0
 45 42  1  0  0  0  0
 46 43  1  0  0  0  0
 47 44  1  0  0  0  0
 50 48  1  0  0  0  0
 50 49  1  0  0  0  0
 51 45  1  0  0  0  0
 52 46  1  0  0  0  0
 53 47  1  0  0  0  0
 54 51  2  0  0  0  0
 55 52  2  0  0  0  0
 56 53  2  0  0  0  0
 57 48  1  0  0  0  0
 57 51  1  0  0  0  0
 58 49  1  0  0  0  0
 58 52  1  0  0  0  0
 59 50  1  0  0  0  0
 59 53  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0046111

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C53H98O6/c1-4-7-10-13-16-19-22-25-26-29-32-35-38-41-44-47-53(56)59-50(48-57-51(54)45-42-39-36-33-30-27-23-20-17-14-11-8-5-2)49-58-52(55)46-43-40-37-34-31-28-24-21-18-15-12-9-6-3/h16,19,25-26,50H,4-15,17-18,20-24,27-49H2,1-3H3/b19-16+,26-25+

> <INCHI_KEY>
HTGAUBMLVQRATC-GUKKWNCZSA-N

> <FORMULA>
C53H98O6

> <MOLECULAR_WEIGHT>
831.3416

> <EXACT_MASS>
830.736340868

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
110.12688188001796

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1,3-bis(hexadecanoyloxy)propan-2-yl (9E,12E)-octadeca-9,12-dienoate

> <ALOGPS_LOGP>
10.72

> <JCHEM_LOGP>
19.089441701000002

> <ALOGPS_LOGS>
-8.06

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-6.565867985366683

> <JCHEM_POLAR_SURFACE_AREA>
78.9

> <JCHEM_REFRACTIVITY>
252.72550000000007

> <JCHEM_ROTATABLE_BOND_COUNT>
50

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.27e-06 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,3-bis(hexadecanoyloxy)propan-2-yl (9E,12E)-octadeca-9,12-dienoate

> <JCHEM_VEBER_RULE>
0

$$$$

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      23.594   1.761   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -3.080 -22.879   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      20.926 -22.879   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      22.260   2.531   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -3.080 -21.339   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      20.926 -21.339   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      22.260   4.071   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.746 -20.569   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      19.593 -20.569   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      20.926   4.841   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -1.746 -19.029   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      19.593 -19.029   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      20.926   6.381   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -0.413 -18.259   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      18.259 -18.259   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      19.593   7.151   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -0.413 -16.719   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      18.259 -16.719   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      19.593   8.691   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       0.921 -15.949   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      16.925 -15.949   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      18.259   9.461   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       0.921 -14.409   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      16.925 -14.409   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      16.925   8.691   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      15.592   9.461   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       2.255 -13.639   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      15.592 -13.639   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      14.258   8.691   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       2.255 -12.099   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      15.592 -12.099   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      14.258   7.151   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       3.588 -11.329   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      14.258 -11.329   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      12.924   6.381   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       3.588  -9.789   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      14.258  -9.789   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      12.924   4.841   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       4.922  -9.019   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      12.924  -9.019   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      11.591   4.071   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       4.922  -7.479   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      12.924  -7.479   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      11.591   2.531   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       6.256  -6.709   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      11.591  -6.709   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      10.257   1.761   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0       7.589  -2.859   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      10.257  -2.859   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0       8.923  -2.089   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0       6.256  -5.169   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      11.591  -5.169   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      10.257   0.221   0.000  0.00  0.00           C+0
HETATM   54  O   UNK     0       4.922  -4.399   0.000  0.00  0.00           O+0
HETATM   55  O   UNK     0      12.924  -4.399   0.000  0.00  0.00           O+0
HETATM   56  O   UNK     0      11.591  -0.549   0.000  0.00  0.00           O+0
HETATM   57  O   UNK     0       7.589  -4.399   0.000  0.00  0.00           O+0
HETATM   58  O   UNK     0      10.257  -4.399   0.000  0.00  0.00           O+0
HETATM   59  O   UNK     0       8.923  -0.549   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   27                                                       
CONECT   24   21   28                                                       
CONECT   25   22   26                                                       
CONECT   26   25   29                                                       
CONECT   27   23   30                                                       
CONECT   28   24   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   51                                                       
CONECT   46   43   52                                                       
CONECT   47   44   53                                                       
CONECT   48   50   57                                                       
CONECT   49   50   58                                                       
CONECT   50   48   49   59                                                  
CONECT   51   45   54   57                                                  
CONECT   52   46   55   58                                                  
CONECT   53   47   56   59                                                  
CONECT   54   51                                                            
CONECT   55   52                                                            
CONECT   56   53                                                            
CONECT   57   48   51                                                       
CONECT   58   49   52                                                       
CONECT   59   50   53                                                       
MASTER        0    0    0    0    0    0    0    0   59    0  116    0
END

View in JSmol

Synonyms

Value	Source
Glycerol 1,3-dihexadecanoic acid 2-(9Z,12Z-octadecadienoic acid)	Generator
9,12-Octadecadienoic acid 2-[(1-oxohexadecyl)oxy]-1-[[(1-oxohexadecyl)oxy]methyl]ethyl ester	HMDB
a,A'-dipalmitolinolein	HMDB
1,3-Bis(hexadecanoyloxy)propan-2-yl (9E,12E)-octadeca-9,12-dienoic acid	Generator

Chemical Formula

C₅₃H₉₈O₆

Average Mass

831.3416 Da

Monoisotopic Mass

830.73634 Da

IUPAC Name

1,3-bis(hexadecanoyloxy)propan-2-yl (9E,12E)-octadeca-9,12-dienoate

Traditional Name

1,3-bis(hexadecanoyloxy)propan-2-yl (9E,12E)-octadeca-9,12-dienoate

CAS Registry Number

2442-56-0

SMILES

CCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCC\C=C\C\C=C\CCCCC

InChI Identifier

InChI=1S/C53H98O6/c1-4-7-10-13-16-19-22-25-26-29-32-35-38-41-44-47-53(56)59-50(48-57-51(54)45-42-39-36-33-30-27-23-20-17-14-11-8-5-2)49-58-52(55)46-43-40-37-34-31-28-24-21-18-15-12-9-6-3/h16,19,25-26,50H,4-15,17-18,20-24,27-49H2,1-3H3/b19-16+,26-25+

InChI Key

HTGAUBMLVQRATC-GUKKWNCZSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Theobroma cacao	FooDB	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.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Glycerolipids

Sub Class

Triradylcglycerols

Direct Parent

Triacylglycerols

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 Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	10.72	ALOGPS
logP	19.09	ChemAxon
logS	-8.1	ALOGPS
pKa (Strongest Basic)	-6.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	78.9 Å²	ChemAxon
Rotatable Bond Count	50	ChemAxon
Refractivity	252.73 m³·mol⁻¹	ChemAxon
Polarizability	110.13 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

HMDB0031122

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

FDB003131

KNApSAcK ID

Not Available

Chemspider ID

15204341

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

13783386

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for Glycerol 1,3-dihexadecanoate 2-(9Z,12Z-octadecadienoate) (NP0046111)

MOL for NP0046111 (Glycerol 1,3-dihexadecanoate 2-(9Z,12Z-octadecadienoate))

3D MOL for NP0046111 (Glycerol 1,3-dihexadecanoate 2-(9Z,12Z-octadecadienoate))

3D SDF for NP0046111 (Glycerol 1,3-dihexadecanoate 2-(9Z,12Z-octadecadienoate))

3D-SDF for NP0046111 (Glycerol 1,3-dihexadecanoate 2-(9Z,12Z-octadecadienoate))

PDB for NP0046111 (Glycerol 1,3-dihexadecanoate 2-(9Z,12Z-octadecadienoate))

3D PDB for NP0046111 (Glycerol 1,3-dihexadecanoate 2-(9Z,12Z-octadecadienoate))

SMILES for NP0046111 (Glycerol 1,3-dihexadecanoate 2-(9Z,12Z-octadecadienoate))

INCHI for NP0046111 (Glycerol 1,3-dihexadecanoate 2-(9Z,12Z-octadecadienoate))

Structure for NP0046111 (Glycerol 1,3-dihexadecanoate 2-(9Z,12Z-octadecadienoate))

3D Structure for NP0046111 (Glycerol 1,3-dihexadecanoate 2-(9Z,12Z-octadecadienoate))