NP-MRD: Showing NP-Card for Retinyl palmitate (NP0002763)

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Record Information

Version

2.0

Created at

2020-11-23 19:39:48 UTC

Updated at

2021-08-19 23:59:20 UTC

NP-MRD ID

NP0002763

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Retinyl palmitate

Provided By

BMRB

Description

Retinyl palmitate, also known as aquasol a or vitamin a palmitate, belongs to the class of organic compounds known as wax monoesters. These are waxes bearing an ester group at exactly one position. Retinyl palmitate is a drug. In humans, retinyl palmitate is involved in the retinol metabolism pathway. Retinyl palmitate is a primary metabolite. Primary metabolites are metabolically or physiologically essential metabolites. They are directly involved in an organism’s growth, development or reproduction. Retinyl palmitate was first documented in 1988 (PMID: 3349096). Based on a literature review a small amount of articles have been published on Retinyl palmitate (PMID: 15045249) (PMID: 11448569) (PMID: 10404832).

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI


     RDKit          2D

 98 98  0  0  0  0  0  0  0  0999 V2000
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M  END

NP0002763
     RDKit          3D

 98 98  0  0  0  0  0  0  0  0999 V2000
   13.3691   -0.3701    0.2761 C   0  0  0  0  0  0  0  0  0  0  0  0
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 38 96  1  0
 38 97  1  0
 38 98  1  0
M  END


     RDKit          2D

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 37 93  1  1
 37 94  1  0
 37 95  1  0
 38 96  1  6
 38 97  1  0
 38 98  1  0
M  END
> <DATABASE_ID>
NP0002763

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCCCCCCCCCCCCC(=O)OC\C=C(/C)\C=C\C=C(/C)\C=C\C1=C(C)CCCC1(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C36H60O2/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-25-35(37)38-30-28-32(3)23-20-22-31(2)26-27-34-33(4)24-21-29-36(34,5)6/h20,22-23,26-28H,7-19,21,24-25,29-30H2,1-6H3/b23-20+,27-26+,31-22+,32-28+

> <INCHI_KEY>
VYGQUTWHTHXGQB-FFHKNEKCSA-N

> <FORMULA>
C36H60O2

> <MOLECULAR_WEIGHT>
524.8604

> <EXACT_MASS>
524.459331164

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
70.50311302463982

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohex-1-en-1-yl)nona-2,4,6,8-tetraen-1-yl hexadecanoate

> <ALOGPS_LOGP>
10.12

> <JCHEM_LOGP>
11.615147075333335

> <ALOGPS_LOGS>
-6.81

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.04338460696517

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
171.5148

> <JCHEM_ROTATABLE_BOND_COUNT>
21

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.07e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
vitamin a palmitate

> <JCHEM_VEBER_RULE>
0

$$$$

NP0002763
     RDKit          3D

 98 98  0  0  0  0  0  0  0  0999 V2000
   13.3691   -0.3701    0.2761 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7048   -1.6844    0.1259 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6802   -1.8454   -0.9080 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3577   -1.2511   -0.9484 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0692    0.1945   -0.8758 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2584    0.8921    0.4174 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3766    0.4060    1.5255 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0079    0.9248    1.5378 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1412    0.7826    0.3664 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7997    1.4682    0.7490 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.5060   -0.4782    0.2020 H   0  0  0  0  0  0  0  0  0  0  0  0
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   11.2612    1.1093    0.7691 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8787    1.9989    0.1659 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.2125    1.5018   -0.1734 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.5268   -1.2626    1.0489 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2315   -1.1720    2.2704 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9181    0.1611    0.6671 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2698   -0.0908   -0.5956 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4400   -2.2283    0.6032 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8732   -2.5451   -0.4051 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8379   -1.2297   -2.2780 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8044   -2.5831   -1.7418 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8666    2.4209    0.0250 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0472    2.0827   -1.4872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5422    0.9121    1.3709 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.5849    0.5562   -1.9563 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.0840    0.1483    2.2307 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4490    0.1127   -1.8627 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.8488    0.1364   -1.1818 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -8.2332    0.4345   -1.4807 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2968   -0.4435   -2.9509 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

HEADER    PROTEIN                                 23-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-FEB-12         0                                  
HETATM    1  O   UNK     0      33.464 -28.889   0.000  0.00  0.00           O+0
HETATM    2  O   UNK     0      34.823 -26.593   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      45.476 -28.249   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      44.133 -29.005   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      46.801 -29.033   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      42.808 -28.220   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      48.143 -28.278   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      41.466 -28.976   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      49.468 -29.063   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      40.141 -28.191   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      50.810 -28.307   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      38.799 -28.947   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      52.135 -29.091   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      37.474 -28.162   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      53.477 -28.336   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      36.132 -28.918   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      32.139 -28.105   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      54.803 -29.120   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      19.587 -26.635   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      18.047 -26.618   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      29.489 -26.536   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      24.154 -26.478   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      21.437 -31.069   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      18.803 -27.960   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      17.461 -28.715   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      17.444 -30.255   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      18.770 -31.040   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      34.806 -28.133   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      29.472 -28.076   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      24.137 -28.018   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      30.797 -28.860   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      25.463 -28.802   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      28.130 -28.831   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      26.805 -28.047   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      22.795 -28.773   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      21.470 -27.989   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      20.111 -30.284   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      20.128 -28.744   0.000  0.00  0.00           C+0
CONECT    1   17   28                                                       
CONECT    2   28                                                            
CONECT    3    4    5                                                       
CONECT    4    3    6                                                       
CONECT    5    3    7                                                       
CONECT    6    4    8                                                       
CONECT    7    5    9                                                       
CONECT    8    6   10                                                       
CONECT    9    7   11                                                       
CONECT   10    8   12                                                       
CONECT   11    9   13                                                       
CONECT   12   10   14                                                       
CONECT   13   11   15                                                       
CONECT   14   12   16                                                       
CONECT   15   13   18                                                       
CONECT   16   14   28                                                       
CONECT   17    1   31                                                       
CONECT   18   15                                                            
CONECT   19   24                                                            
CONECT   20   24                                                            
CONECT   21   29                                                            
CONECT   22   30                                                            
CONECT   23   37                                                            
CONECT   24   19   20   25   38                                             
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   37                                                       
CONECT   28    1    2   16                                                  
CONECT   29   21   31   33                                                  
CONECT   30   22   32   35                                                  
CONECT   31   17   29                                                       
CONECT   32   30   34                                                       
CONECT   33   29   34                                                       
CONECT   34   32   33                                                       
CONECT   35   30   36                                                       
CONECT   36   35   38                                                       
CONECT   37   23   27   38                                                  
CONECT   38   24   36   37                                                  
MASTER        0    0    0    0    0    0    0    0   38    0   76    0
END

COMPND    NP0002763
HETATM    1  C1  UNL     1      13.369  -0.370   0.276  1.00  0.00           C  
HETATM    2  C2  UNL     1      12.705  -1.684   0.126  1.00  0.00           C  
HETATM    3  C3  UNL     1      11.680  -1.845  -0.908  1.00  0.00           C  
HETATM    4  C4  UNL     1      10.358  -1.251  -0.948  1.00  0.00           C  
HETATM    5  C5  UNL     1      10.069   0.195  -0.876  1.00  0.00           C  
HETATM    6  C6  UNL     1      10.258   0.892   0.417  1.00  0.00           C  
HETATM    7  C7  UNL     1       9.377   0.406   1.525  1.00  0.00           C  
HETATM    8  C8  UNL     1       8.008   0.925   1.538  1.00  0.00           C  
HETATM    9  C9  UNL     1       7.141   0.783   0.366  1.00  0.00           C  
HETATM   10  C10 UNL     1       5.800   1.468   0.749  1.00  0.00           C  
HETATM   11  C11 UNL     1       5.129   0.755   1.841  1.00  0.00           C  
HETATM   12  C12 UNL     1       4.695  -0.643   1.422  1.00  0.00           C  
HETATM   13  C13 UNL     1       3.708  -0.501   0.250  1.00  0.00           C  
HETATM   14  C14 UNL     1       3.111  -1.787  -0.197  1.00  0.00           C  
HETATM   15  C15 UNL     1       2.229  -1.587  -1.396  1.00  0.00           C  
HETATM   16  C16 UNL     1       1.118  -0.660  -1.209  1.00  0.00           C  
HETATM   17  O1  UNL     1      -0.081  -1.026  -1.499  1.00  0.00           O  
HETATM   18  O2  UNL     1       1.295   0.606  -0.737  1.00  0.00           O  
HETATM   19  C17 UNL     1       0.290   1.592  -0.544  1.00  0.00           C  
HETATM   20  C18 UNL     1      -0.789   1.190   0.333  1.00  0.00           C  
HETATM   21  C19 UNL     1      -2.104   1.113   0.016  1.00  0.00           C  
HETATM   22  C20 UNL     1      -2.445   1.487  -1.385  1.00  0.00           C  
HETATM   23  C21 UNL     1      -3.010   0.771   1.021  1.00  0.00           C  
HETATM   24  C22 UNL     1      -4.226   0.588   1.131  1.00  0.00           C  
HETATM   25  C23 UNL     1      -5.562   0.387   1.253  1.00  0.00           C  
HETATM   26  C24 UNL     1      -6.396   0.424   0.230  1.00  0.00           C  
HETATM   27  C25 UNL     1      -5.842   0.689  -1.104  1.00  0.00           C  
HETATM   28  C26 UNL     1      -7.817   0.173   0.492  1.00  0.00           C  
HETATM   29  C27 UNL     1      -8.646   0.205  -0.513  1.00  0.00           C  
HETATM   30  C28 UNL     1     -10.086  -0.040  -0.334  1.00  0.00           C  
HETATM   31  C29 UNL     1     -10.787   0.017  -1.472  1.00  0.00           C  
HETATM   32  C30 UNL     1     -10.103   0.310  -2.787  1.00  0.00           C  
HETATM   33  C31 UNL     1     -12.242  -0.204  -1.574  1.00  0.00           C  
HETATM   34  C32 UNL     1     -12.691  -1.024  -0.379  1.00  0.00           C  
HETATM   35  C33 UNL     1     -12.250  -0.253   0.818  1.00  0.00           C  
HETATM   36  C34 UNL     1     -10.714  -0.314   0.965  1.00  0.00           C  
HETATM   37  C35 UNL     1     -10.408   0.723   2.029  1.00  0.00           C  
HETATM   38  C36 UNL     1     -10.465  -1.737   1.463  1.00  0.00           C  
HETATM   39  H1  UNL     1      13.063   0.386  -0.472  1.00  0.00           H  
HETATM   40  H2  UNL     1      14.506  -0.478   0.202  1.00  0.00           H  
HETATM   41  H3  UNL     1      13.228   0.043   1.295  1.00  0.00           H  
HETATM   42  H4  UNL     1      13.529  -2.481   0.015  1.00  0.00           H  
HETATM   43  H5  UNL     1      12.205  -1.943   1.127  1.00  0.00           H  
HETATM   44  H6  UNL     1      11.496  -3.002  -0.958  1.00  0.00           H  
HETATM   45  H7  UNL     1      12.173  -1.658  -1.958  1.00  0.00           H  
HETATM   46  H8  UNL     1       9.737  -1.817  -0.152  1.00  0.00           H  
HETATM   47  H9  UNL     1       9.798  -1.622  -1.891  1.00  0.00           H  
HETATM   48  H10 UNL     1       9.097   0.436  -1.338  1.00  0.00           H  
HETATM   49  H11 UNL     1      10.791   0.721  -1.643  1.00  0.00           H  
HETATM   50  H12 UNL     1      11.261   1.109   0.769  1.00  0.00           H  
HETATM   51  H13 UNL     1       9.879   1.999   0.166  1.00  0.00           H  
HETATM   52  H14 UNL     1       9.284  -0.738   1.465  1.00  0.00           H  
HETATM   53  H15 UNL     1       9.903   0.607   2.517  1.00  0.00           H  
HETATM   54  H16 UNL     1       7.997   2.014   1.919  1.00  0.00           H  
HETATM   55  H17 UNL     1       7.474   0.330   2.386  1.00  0.00           H  
HETATM   56  H18 UNL     1       7.001  -0.259   0.084  1.00  0.00           H  
HETATM   57  H19 UNL     1       7.487   1.369  -0.530  1.00  0.00           H  
HETATM   58  H20 UNL     1       5.212   1.502  -0.173  1.00  0.00           H  
HETATM   59  H21 UNL     1       6.057   2.527   1.072  1.00  0.00           H  
HETATM   60  H22 UNL     1       4.128   1.316   1.994  1.00  0.00           H  
HETATM   61  H23 UNL     1       5.647   0.735   2.825  1.00  0.00           H  
HETATM   62  H24 UNL     1       5.527  -1.263   1.049  1.00  0.00           H  
HETATM   63  H25 UNL     1       4.231  -1.172   2.270  1.00  0.00           H  
HETATM   64  H26 UNL     1       2.918   0.161   0.667  1.00  0.00           H  
HETATM   65  H27 UNL     1       4.270  -0.091  -0.596  1.00  0.00           H  
HETATM   66  H28 UNL     1       2.440  -2.228   0.603  1.00  0.00           H  
HETATM   67  H29 UNL     1       3.873  -2.545  -0.405  1.00  0.00           H  
HETATM   68  H30 UNL     1       2.838  -1.230  -2.278  1.00  0.00           H  
HETATM   69  H31 UNL     1       1.804  -2.583  -1.742  1.00  0.00           H  
HETATM   70  H32 UNL     1       0.867   2.421   0.025  1.00  0.00           H  
HETATM   71  H33 UNL     1       0.047   2.083  -1.487  1.00  0.00           H  
HETATM   72  H34 UNL     1      -0.542   0.912   1.371  1.00  0.00           H  
HETATM   73  H35 UNL     1      -1.739   2.172  -1.842  1.00  0.00           H  
HETATM   74  H36 UNL     1      -3.441   2.023  -1.377  1.00  0.00           H  
HETATM   75  H37 UNL     1      -2.585   0.556  -1.956  1.00  0.00           H  
HETATM   76  H38 UNL     1      -2.584   0.341   2.010  1.00  0.00           H  
HETATM   77  H39 UNL     1      -4.172   1.190   2.405  1.00  0.00           H  
HETATM   78  H40 UNL     1      -6.084   0.148   2.231  1.00  0.00           H  
HETATM   79  H41 UNL     1      -6.449   0.113  -1.863  1.00  0.00           H  
HETATM   80  H42 UNL     1      -5.808   1.716  -1.431  1.00  0.00           H  
HETATM   81  H43 UNL     1      -4.849   0.136  -1.182  1.00  0.00           H  
HETATM   82  H44 UNL     1      -8.146  -0.030   1.474  1.00  0.00           H  
HETATM   83  H45 UNL     1      -8.233   0.435  -1.481  1.00  0.00           H  
HETATM   84  H46 UNL     1      -9.297  -0.443  -2.951  1.00  0.00           H  
HETATM   85  H47 UNL     1      -9.693   1.320  -2.834  1.00  0.00           H  
HETATM   86  H48 UNL     1     -10.815   0.152  -3.625  1.00  0.00           H  
HETATM   87  H49 UNL     1     -12.810   0.737  -1.634  1.00  0.00           H  
HETATM   88  H50 UNL     1     -12.451  -0.805  -2.511  1.00  0.00           H  
HETATM   89  H51 UNL     1     -13.805  -1.034  -0.383  1.00  0.00           H  
HETATM   90  H52 UNL     1     -12.282  -2.061  -0.439  1.00  0.00           H  
HETATM   91  H53 UNL     1     -12.748  -0.592   1.742  1.00  0.00           H  
HETATM   92  H54 UNL     1     -12.468   0.830   0.611  1.00  0.00           H  
HETATM   93  H55 UNL     1     -11.350   1.198   2.447  1.00  0.00           H  
HETATM   94  H56 UNL     1      -9.843   1.587   1.622  1.00  0.00           H  
HETATM   95  H57 UNL     1      -9.946   0.275   2.947  1.00  0.00           H  
HETATM   96  H58 UNL     1     -11.321  -2.032   2.073  1.00  0.00           H  
HETATM   97  H59 UNL     1      -9.492  -1.895   1.914  1.00  0.00           H  
HETATM   98  H60 UNL     1     -10.490  -2.372   0.530  1.00  0.00           H  
CONECT    1    2   39   40   41
CONECT    2    3   42   43
CONECT    3    4   44   45
CONECT    4    5   46   47
CONECT    5    6   48   49
CONECT    6    7   50   51
CONECT    7    8   52   53
CONECT    8    9   54   55
CONECT    9   10   56   57
CONECT   10   11   58   59
CONECT   11   12   60   61
CONECT   12   13   62   63
CONECT   13   14   64   65
CONECT   14   15   66   67
CONECT   15   16   68   69
CONECT   16   17   17   18
CONECT   18   19
CONECT   19   20   70   71
CONECT   20   21   21   72
CONECT   21   22   23
CONECT   22   73   74   75
CONECT   23   24   24   76
CONECT   24   25   77
CONECT   25   26   26   78
CONECT   26   27   28
CONECT   27   79   80   81
CONECT   28   29   29   82
CONECT   29   30   83
CONECT   30   31   31   36
CONECT   31   32   33
CONECT   32   84   85   86
CONECT   33   34   87   88
CONECT   34   35   89   90
CONECT   35   36   91   92
CONECT   36   37   38
CONECT   37   93   94   95
CONECT   38   96   97   98
END

NP0002763
     RDKit          3D

98 98  0  0  0  0  0  0  0  0999 V2000
   13.3691   -0.3701    0.2761 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7048   -1.6844    0.1259 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6802   -1.8454   -0.9080 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3577   -1.2511   -0.9484 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0692    0.1945   -0.8758 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2584    0.8921    0.4174 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3766    0.4060    1.5255 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0079    0.9248    1.5378 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1412    0.7826    0.3664 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7997    1.4682    0.7490 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1290    0.7552    1.8406 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6955   -0.6426    1.4220 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7077   -0.5006    0.2505 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1109   -1.7868   -0.1965 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2291   -1.5872   -1.3962 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1184   -0.6595   -1.2087 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0811   -1.0262   -1.4991 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2945    0.6064   -0.7372 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2900    1.5917   -0.5441 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7892    1.1900    0.3330 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1035    1.1134    0.0163 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4451    1.4869   -1.3845 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0102    0.7707    1.0205 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2258    0.5881    1.1307 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5623    0.3872    1.2532 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3957    0.4243    0.2302 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8423    0.6891   -1.1043 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8172    0.1728    0.4916 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6462    0.2046   -0.5129 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0861   -0.0395   -0.3338 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7867    0.0173   -1.4718 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1032    0.3103   -2.7865 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2424   -0.2039   -1.5738 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.6907   -1.0244   -0.3787 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2502   -0.2527    0.8183 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7140   -0.3143    0.9649 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4079    0.7227    2.0291 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4652   -1.7366    1.4626 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0633    0.3856   -0.4723 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.5060   -0.4782    0.2020 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2279    0.0429    1.2954 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.5293   -2.4811    0.0152 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2052   -1.9425    1.1271 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4958   -3.0024   -0.9582 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1732   -1.6576   -1.9579 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7372   -1.8174   -0.1518 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7984   -1.6220   -1.8905 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0973    0.4364   -1.3380 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7909    0.7211   -1.6426 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2612    1.1093    0.7691 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8787    1.9989    0.1659 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2839   -0.7383    1.4647 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9028    0.6068    2.5170 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9973    2.0140    1.9187 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4736    0.3296    2.3864 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0006   -0.2587    0.0838 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4867    1.3692   -0.5301 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2125    1.5018   -0.1734 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0570    2.5271    1.0715 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1276    1.3156    1.9936 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6468    0.7349    2.8251 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5268   -1.2626    1.0489 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2315   -1.1720    2.2704 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9181    0.1611    0.6671 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2698   -0.0908   -0.5956 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4400   -2.2283    0.6032 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8732   -2.5451   -0.4051 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8379   -1.2297   -2.2780 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8044   -2.5831   -1.7418 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8666    2.4209    0.0250 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0472    2.0827   -1.4872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5422    0.9121    1.3709 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7393    2.1722   -1.8417 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4412    2.0227   -1.3773 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5849    0.5562   -1.9563 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5839    0.3413    2.0098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1719    1.1904    2.4051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0840    0.1483    2.2307 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4490    0.1127   -1.8627 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8075    1.7158   -1.4309 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8488    0.1364   -1.1818 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1462   -0.0295    1.4738 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2332    0.4345   -1.4807 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2968   -0.4435   -2.9509 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6934    1.3198   -2.8344 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8149    0.1519   -3.6249 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.8099    0.7373   -1.6341 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4513   -0.8047   -2.5107 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.8049   -1.0336   -0.3829 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2816   -2.0607   -0.4388 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.7482   -0.5917    1.7415 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4679    0.8298    0.6109 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3501    1.1978    2.4469 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8432    1.5867    1.6221 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9457    0.2750    2.9472 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3212   -2.0319    2.0735 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4918   -1.8947    1.9142 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4901   -2.3724    0.5303 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 21 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 26 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 31 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 36 38  1  0
 36 30  1  0
  1 39  1  0
  1 40  1  0
  1 41  1  0
  2 42  1  0
  2 43  1  0
  3 44  1  0
  3 45  1  0
  4 46  1  0
  4 47  1  0
  5 48  1  0
  5 49  1  0
  6 50  1  0
  6 51  1  0
  7 52  1  0
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M  END

View in JSmol

Synonyms

Value	Source
(2E,4E,6E,8E)-3,7-Dimethyl-9-(2,6,6-trimethyl-1-cyclohexenyl)nona-2,4,6,8-tetraenyl hexadecanoate	ChEBI
(2E,4E,6E,8E)-3,7-Dimethyl-9-(2,6,6-trimethyl-cyclohex-1-enyl)-nona-2,4,6,8,tetraenyl hexadecanoic acid ester	ChEBI
Afaxin	ChEBI
all-trans-Retinol palmitate	ChEBI
all-trans-Retinyl hexadecanoate	ChEBI
Alphalin	ChEBI
Aquasol a	ChEBI
Arovit	ChEBI
Chocola a	ChEBI
O(15)-Hexadecanoylretinol	ChEBI
Optovit-a	ChEBI
Retinol hexadecanoate	ChEBI
Retinol palmitate	ChEBI
Retinyl hexadecanoate	ChEBI
trans-Retinol palmitate	ChEBI
trans-Retinyl palmitate	ChEBI
Vitamin a palmitate	ChEBI
all-trans-Retinyl palmitate	Kegg
(2E,4E,6E,8E)-3,7-Dimethyl-9-(2,6,6-trimethyl-1-cyclohexenyl)nona-2,4,6,8-tetraenyl hexadecanoic acid	Generator
(2E,4E,6E,8E)-3,7-Dimethyl-9-(2,6,6-trimethyl-cyclohex-1-enyl)-nona-2,4,6,8,tetraenyl hexadecanoate ester	Generator
all-trans-Retinol palmitic acid	Generator
all-trans-Retinyl hexadecanoic acid	Generator
Retinol hexadecanoic acid	Generator
Retinol palmitic acid	Generator
Retinyl hexadecanoic acid	Generator
trans-Retinol palmitic acid	Generator
trans-Retinyl palmitic acid	Generator
Vitamin a palmitic acid	Generator
all-trans-Retinyl palmitic acid	Generator
Retinyl palmitic acid	Generator
all-trans-Vitamin a palmitate	HMDB
Aquapalm	HMDB
Axerophthol palmitate	HMDB
Dispatabs tabs	HMDB
Ester found in fish liver oils	HMDB
Lutavit a 500 plus	HMDB
Myvak	HMDB
Myvax	HMDB
Optovit a	HMDB
Testavol S	HMDB
Vitazyme a	HMDB

Chemical Formula

C₃₆H₆₀O₂

Average Mass

524.8604 Da

Monoisotopic Mass

524.45933 Da

IUPAC Name

(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohex-1-en-1-yl)nona-2,4,6,8-tetraen-1-yl hexadecanoate

Traditional Name

vitamin a palmitate

CAS Registry Number

Not Available

SMILES

CCCCCCCCCCCCCCCC(=O)OC\C=C(/C)\C=C\C=C(/C)\C=C\C1=C(C)CCCC1(C)C

InChI Identifier

InChI=1S/C36H60O2/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-25-35(37)38-30-28-32(3)23-20-22-31(2)26-27-34-33(4)24-21-29-36(34,5)6/h20,22-23,26-28H,7-19,21,24-25,29-30H2,1-6H3/b23-20+,27-26+,31-22+,32-28+

InChI Key

VYGQUTWHTHXGQB-FFHKNEKCSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹H NMR Spectrum (1D, 500 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, CDCl₃, experimental)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Anas platyrhynchos	FooDB	FooDB
Anatidae	FooDB	FooDB
Anser anser	FooDB	FooDB
Bison bison	FooDB	FooDB
Bos taurus	FooDB	FooDB
Bos taurus X Bison bison	FooDB	FooDB
Bubalus bubalis	FooDB	FooDB
Capra aegagrus hircus	FooDB	FooDB
Cervidae	FooDB	FooDB
Cervus canadensis	FooDB	FooDB
Columba	FooDB	FooDB
Columbidae	FooDB	FooDB
Dromaius novaehollandiae	FooDB	FooDB
Equus caballus	FooDB	FooDB
Gallus gallus	FooDB	FooDB
Lagopus muta	FooDB	FooDB
Leporidae	FooDB	FooDB
Lepus timidus	FooDB	FooDB
Melanitta fusca	FooDB	FooDB
Meleagris gallopavo	FooDB	FooDB
Numida meleagris	FooDB	FooDB
Odocoileus	FooDB	FooDB
Oryctolagus	FooDB	FooDB
Ovis aries	FooDB	FooDB
Phasianidae	FooDB	FooDB
Phasianus colchicus	FooDB	FooDB
Struthio camelus	FooDB	FooDB
Sus scrofa	FooDB	FooDB
Sus scrofa domestica	FooDB	FooDB

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as wax monoesters. These are waxes bearing an ester group at exactly one position.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty acid esters

Direct Parent

Wax monoesters

Alternative Parents

Substituents

Wax monoester skeleton
Retinoid skeleton
Diterpenoid
Fatty alcohol ester
Carboxylic acid ester
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Aliphatic homomonocyclic compound

Molecular Framework

Aliphatic homomonocyclic compounds

External Descriptors

retinyl palmitate (CHEBI:17616 )
Retinoids (C02588 )
Retinoids (LMPR01090013 )

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	2.8e-11 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	10.12	ALOGPS
logP	11.62	ChemAxon
logS	-6.8	ALOGPS
pKa (Strongest Basic)	-7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	26.3 Å²	ChemAxon
Rotatable Bond Count	21	ChemAxon
Refractivity	171.51 m³·mol⁻¹	ChemAxon
Polarizability	70.5 Å³	ChemAxon
Number of Rings	1	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

HMDB0003648

DrugBank ID

DBSALT000855

Phenol Explorer Compound ID

Not Available

FoodDB ID

FDB030671

KNApSAcK ID

Not Available

Chemspider ID

4444162

KEGG Compound ID

C02588

BioCyc ID

CHOCOLA_A

BiGG ID

Not Available

Wikipedia Link

Retinyl_palmitate

METLIN ID

Not Available

PubChem Compound

5280531

PDB ID

Not Available

ChEBI ID

17616

Good Scents ID

rw1302861

References

General References

Thomas JB, Kline MC, Schiller SB, Ellerbe PM, Sniegoski LT, Duewer DL, Sharpless KE: Certification of fat-soluble vitamins, carotenoids, and cholesterol in human serum: Standard Reference Material 968b. Anal Bioanal Chem. 1996 Aug;356(1):1-9. doi: 10.1007/s0021663560001. [PubMed:15045249 ]
Fernandez-Miranda C, Cancelas P, Sanz M, Porres A, Gamez Gerique J: Influence of apolipoprotein-E phenotypes on postprandial lipoprotein metabolism after three different fat loads. Nutrition. 2001 Jul-Aug;17(7-8):529-33. doi: 10.1016/s0899-9007(01)00552-4. [PubMed:11448569 ]
Weintraub M, Grosskopf I, Trostanesky Y, Charach G, Rubinstein A, Stern N: Thyroxine replacement therapy enhances clearance of chylomicron remnants in patients with hypothyroidism. J Clin Endocrinol Metab. 1999 Jul;84(7):2532-6. doi: 10.1210/jcem.84.7.5812. [PubMed:10404832 ]
Lindstrom MB, Sternby B, Borgstrom B: Concerted action of human carboxyl ester lipase and pancreatic lipase during lipid digestion in vitro: importance of the physicochemical state of the substrate. Biochim Biophys Acta. 1988 Mar 25;959(2):178-84. doi: 10.1016/0005-2760(88)90029-x. [PubMed:3349096 ]

Showing NP-Card for Retinyl palmitate (NP0002763)

MOL for NP0002763 (Retinyl palmitate)

3D MOL for NP0002763 (Retinyl palmitate)

3D SDF for NP0002763 (Retinyl palmitate)

3D-SDF for NP0002763 (Retinyl palmitate)

PDB for NP0002763 (Retinyl palmitate)

3D PDB for NP0002763 (Retinyl palmitate)

SMILES for NP0002763 (Retinyl palmitate)

INCHI for NP0002763 (Retinyl palmitate)

Structure for NP0002763 (Retinyl palmitate)

3D Structure for NP0002763 (Retinyl palmitate)