Np mrd loader

Showing NP-Card for xantofyl palmitate (NP0288674)

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Record Information
Version2.0
Created at2022-09-09 18:28:37 UTC
Updated at2022-09-09 18:28:37 UTC
NP-MRD IDNP0288674
Secondary Accession NumbersNone
Natural Product Identification
Common Namexantofyl palmitate
DescriptionHelenien, also known as adaptinol, belongs to the class of organic compounds known as xanthophylls. These are carotenoids containing an oxygenated carotene backbone. Carotenes are characterized by the presence of two end-groups (mostly cyclohexene rings, but also cyclopentene rings or acyclic groups) linked by a long branched alkyl chain. Carotenes belonging form a subgroup of the carotenoids family. Xanthophylls arise by oxygenation of the carotene backbone. xantofyl palmitate is found in Tagetes erecta and Arnica montana. Based on a literature review very few articles have been published on Helenien.
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0288674 (xantofyl palmitate)


  Mrv1652309092220282D          

 76 77  0  0  1  0            999 V2000
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M  END
Download

3D MOL for NP0288674 (xantofyl palmitate)

Download
3D SDF for NP0288674 (xantofyl palmitate)

  Mrv1652309092220282D          

 76 77  0  0  1  0            999 V2000
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 21 22  1  0  0  0  0
 21 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 37 38  1  0  0  0  0
 37 39  1  0  0  0  0
 39 40  2  0  0  0  0
 40 41  1  0  0  0  0
 41 42  2  0  0  0  0
 42 43  1  0  0  0  0
 42 44  1  0  0  0  0
 44 45  2  0  0  0  0
 46 45  1  1  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 47 49  2  0  0  0  0
 49 50  1  0  0  0  0
 50 51  1  6  0  0  0
 51 52  1  0  0  0  0
 52 53  2  0  0  0  0
 52 54  1  0  0  0  0
 54 55  1  0  0  0  0
 55 56  1  0  0  0  0
 56 57  1  0  0  0  0
 57 58  1  0  0  0  0
 58 59  1  0  0  0  0
 59 60  1  0  0  0  0
 60 61  1  0  0  0  0
 61 62  1  0  0  0  0
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 63 64  1  0  0  0  0
 64 65  1  0  0  0  0
 65 66  1  0  0  0  0
 66 67  1  0  0  0  0
 67 68  1  0  0  0  0
 50 69  1  0  0  0  0
 69 70  1  0  0  0  0
 46 70  1  0  0  0  0
 70 71  1  0  0  0  0
 70 72  1  0  0  0  0
 23 73  1  0  0  0  0
 73 74  1  0  0  0  0
 73 75  1  0  0  0  0
 73 76  1  0  0  0  0
 19 76  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0288674

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCCCCCCCCCCCCC(=O)O[C@@H]1CC(C)=C(\C=C\C(\C)=C\C=C\C(\C)=C\C=C\C=C(/C)\C=C\C=C(/C)\C=C\[C@H]2C(C)=C[C@@H](CC2(C)C)OC(=O)CCCCCCCCCCCCCCC)C(C)(C)C1

> <INCHI_IDENTIFIER>
InChI=1S/C72H116O4/c1-13-15-17-19-21-23-25-27-29-31-33-35-37-49-69(73)75-65-55-63(7)67(71(9,10)57-65)53-51-61(5)47-41-45-59(3)43-39-40-44-60(4)46-42-48-62(6)52-54-68-64(8)56-66(58-72(68,11)12)76-70(74)50-38-36-34-32-30-28-26-24-22-20-18-16-14-2/h39-48,51-55,65-67H,13-38,49-50,56-58H2,1-12H3/b40-39+,45-41+,46-42+,53-51+,54-52+,59-43+,60-44+,61-47+,62-48+/t65-,66+,67-/m0/s1

> <INCHI_KEY>
YHGJHDJZIOYZIR-URPSFYETSA-N

> <FORMULA>
C72H116O4

> <MOLECULAR_WEIGHT>
1045.716

> <EXACT_MASS>
1044.887362215

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
192

> <JCHEM_AVERAGE_POLARIZABILITY>
141.66150522258866

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R)-4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[(1R,4R)-4-(hexadecanoyloxy)-2,6,6-trimethylcyclohex-2-en-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaen-1-yl]-3,5,5-trimethylcyclohex-3-en-1-yl hexadecanoate

> <JCHEM_LOGP>
22.392317135333336

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-6.746196992613635

> <JCHEM_POLAR_SURFACE_AREA>
52.6

> <JCHEM_REFRACTIVITY>
342.2462

> <JCHEM_ROTATABLE_BOND_COUNT>
42

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
helenien

> <JCHEM_VEBER_RULE>
0

$$$$

Download
3D-SDF for NP0288674 (xantofyl palmitate)
Download
PDB for NP0288674 (xantofyl palmitate)
HEADER    PROTEIN                                 09-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   09-SEP-22         0                                  
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HETATM    2  C   UNK     0     -40.010 -20.020   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0     -40.010 -18.480   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0     -38.677 -17.710   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0     -38.677 -16.170   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0     -37.343 -15.400   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0     -37.343 -13.860   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0     -36.009 -13.090   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0     -36.009 -11.550   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0     -34.676 -10.780   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0     -34.676  -9.240   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0     -33.342  -8.470   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0     -33.342  -6.930   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0     -32.008  -6.160   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0     -32.008  -4.620   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0     -30.675  -3.850   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0     -29.341  -4.620   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0     -30.675  -2.310   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0     -29.341  -1.540   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0     -29.341  -0.000   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0     -28.007   0.770   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0     -28.007   2.310   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0     -26.674  -0.000   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0     -25.340   0.770   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0     -24.006  -0.000   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0     -22.673   0.770   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0     -22.673   2.310   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0     -21.339  -0.000   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0     -20.005   0.770   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0     -18.672  -0.000   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0     -17.338   0.770   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0     -17.338   2.310   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0     -16.004  -0.000   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0     -14.670   0.770   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0     -13.337  -0.000   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0     -12.003   0.770   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0     -10.669  -0.000   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0     -10.669  -1.540   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      -9.336   0.770   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      -8.002  -0.000   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      -6.668   0.770   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      -5.335  -0.000   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      -5.335  -1.540   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      -4.001   0.770   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      -4.001   2.310   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      -2.667   3.080   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      -2.667   4.620   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      -4.001   5.390   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      -1.334   5.390   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0       0.000   4.620   0.000  0.00  0.00           C+0
HETATM   51  O   UNK     0       1.334   5.390   0.000  0.00  0.00           O+0
HETATM   52  C   UNK     0       2.667   4.620   0.000  0.00  0.00           C+0
HETATM   53  O   UNK     0       2.667   3.080   0.000  0.00  0.00           O+0
HETATM   54  C   UNK     0       4.001   5.390   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0       5.335   4.620   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0       6.668   5.390   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0       8.002   4.620   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0       9.336   5.390   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0      10.669   4.620   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0      12.003   5.390   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0      13.337   4.620   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0      14.670   5.390   0.000  0.00  0.00           C+0
HETATM   63  C   UNK     0      16.004   4.620   0.000  0.00  0.00           C+0
HETATM   64  C   UNK     0      17.338   5.390   0.000  0.00  0.00           C+0
HETATM   65  C   UNK     0      18.672   4.620   0.000  0.00  0.00           C+0
HETATM   66  C   UNK     0      20.005   5.390   0.000  0.00  0.00           C+0
HETATM   67  C   UNK     0      21.339   4.620   0.000  0.00  0.00           C+0
HETATM   68  C   UNK     0      22.673   5.390   0.000  0.00  0.00           C+0
HETATM   69  C   UNK     0       0.000   3.080   0.000  0.00  0.00           C+0
HETATM   70  C   UNK     0      -1.334   2.310   0.000  0.00  0.00           C+0
HETATM   71  C   UNK     0      -0.611   0.950   0.000  0.00  0.00           C+0
HETATM   72  C   UNK     0      -2.057   0.950   0.000  0.00  0.00           C+0
HETATM   73  C   UNK     0     -26.674  -1.540   0.000  0.00  0.00           C+0
HETATM   74  C   UNK     0     -25.157  -1.273   0.000  0.00  0.00           C+0
HETATM   75  C   UNK     0     -26.147  -2.987   0.000  0.00  0.00           C+0
HETATM   76  C   UNK     0     -28.007  -2.310   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19                                                       
CONECT   19   18   20   76                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   24   73                                                  
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36   38   39                                                  
CONECT   38   37                                                            
CONECT   39   37   40                                                       
CONECT   40   39   41                                                       
CONECT   41   40   42                                                       
CONECT   42   41   43   44                                                  
CONECT   43   42                                                            
CONECT   44   42   45                                                       
CONECT   45   44   46                                                       
CONECT   46   45   47   70                                                  
CONECT   47   46   48   49                                                  
CONECT   48   47                                                            
CONECT   49   47   50                                                       
CONECT   50   49   51   69                                                  
CONECT   51   50   52                                                       
CONECT   52   51   53   54                                                  
CONECT   53   52                                                            
CONECT   54   52   55                                                       
CONECT   55   54   56                                                       
CONECT   56   55   57                                                       
CONECT   57   56   58                                                       
CONECT   58   57   59                                                       
CONECT   59   58   60                                                       
CONECT   60   59   61                                                       
CONECT   61   60   62                                                       
CONECT   62   61   63                                                       
CONECT   63   62   64                                                       
CONECT   64   63   65                                                       
CONECT   65   64   66                                                       
CONECT   66   65   67                                                       
CONECT   67   66   68                                                       
CONECT   68   67                                                            
CONECT   69   50   70                                                       
CONECT   70   69   46   71   72                                             
CONECT   71   70                                                            
CONECT   72   70                                                            
CONECT   73   23   74   75   76                                             
CONECT   74   73                                                            
CONECT   75   73                                                            
CONECT   76   73   19                                                       
MASTER        0    0    0    0    0    0    0    0   76    0  154    0
END

Download
3D PDB for NP0288674 (xantofyl palmitate)
Download
SMILES for NP0288674 (xantofyl palmitate)
CCCCCCCCCCCCCCCC(=O)O[C@@H]1CC(C)=C(\C=C\C(\C)=C\C=C\C(\C)=C\C=C\C=C(/C)\C=C\C=C(/C)\C=C\[C@H]2C(C)=C[C@@H](CC2(C)C)OC(=O)CCCCCCCCCCCCCCC)C(C)(C)C1
Download
INCHI for NP0288674 (xantofyl palmitate)
InChI=1S/C72H116O4/c1-13-15-17-19-21-23-25-27-29-31-33-35-37-49-69(73)75-65-55-63(7)67(71(9,10)57-65)53-51-61(5)47-41-45-59(3)43-39-40-44-60(4)46-42-48-62(6)52-54-68-64(8)56-66(58-72(68,11)12)76-70(74)50-38-36-34-32-30-28-26-24-22-20-18-16-14-2/h39-48,51-55,65-67H,13-38,49-50,56-58H2,1-12H3/b40-39+,45-41+,46-42+,53-51+,54-52+,59-43+,60-44+,61-47+,62-48+/t65-,66+,67-/m0/s1
Download
View in JSmol
Synonyms
ValueSource
Xantofyl palmitateKegg
AdaptinolKegg
Xantofyl palmitic acidGenerator
HelenieneMeSH
Xanthophyll dipalmitateMeSH
Xantofyle palmitateMeSH
Chemical FormulaC72H116O4
Average Mass1045.7160 Da
Monoisotopic Mass1044.88736 Da
IUPAC Name(1R)-4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[(1R,4R)-4-(hexadecanoyloxy)-2,6,6-trimethylcyclohex-2-en-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaen-1-yl]-3,5,5-trimethylcyclohex-3-en-1-yl hexadecanoate
Traditional Namehelenien
CAS Registry NumberNot Available
SMILES
CCCCCCCCCCCCCCCC(=O)O[C@@H]1CC(C)=C(\C=C\C(\C)=C\C=C\C(\C)=C\C=C\C=C(/C)\C=C\C=C(/C)\C=C\[C@H]2C(C)=C[C@@H](CC2(C)C)OC(=O)CCCCCCCCCCCCCCC)C(C)(C)C1
InChI Identifier
InChI=1S/C72H116O4/c1-13-15-17-19-21-23-25-27-29-31-33-35-37-49-69(73)75-65-55-63(7)67(71(9,10)57-65)53-51-61(5)47-41-45-59(3)43-39-40-44-60(4)46-42-48-62(6)52-54-68-64(8)56-66(58-72(68,11)12)76-70(74)50-38-36-34-32-30-28-26-24-22-20-18-16-14-2/h39-48,51-55,65-67H,13-38,49-50,56-58H2,1-12H3/b40-39+,45-41+,46-42+,53-51+,54-52+,59-43+,60-44+,61-47+,62-48+/t65-,66+,67-/m0/s1
InChI KeyYHGJHDJZIOYZIR-URPSFYETSA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
African marigoldLOTUS Database
Arnica montanaLOTUS Database
Chemical Taxonomy
Description Belongs to the class of organic compounds known as xanthophylls. These are carotenoids containing an oxygenated carotene backbone. Carotenes are characterized by the presence of two end-groups (mostly cyclohexene rings, but also cyclopentene rings or acyclic groups) linked by a long branched alkyl chain. Carotenes belonging form a subgroup of the carotenoids family. Xanthophylls arise by oxygenation of the carotene backbone.
KingdomOrganic compounds  
Super ClassLipids and lipid-like molecules  
ClassPrenol lipids  
Sub ClassTetraterpenoids  
Direct ParentXanthophylls  
Alternative Parents
Substituents
  • Xanthophyll
    • 

  • Fatty acid ester
    • 

  • Fatty acyl
    • 

  • Dicarboxylic acid or derivatives
    • 

  • Carboxylic acid ester
    • 

  • Carboxylic acid derivative
    • 

  • Organic oxygen compound
    • 

  • Organic oxide
    • 

  • Hydrocarbon derivative
    • 

  • Organooxygen compound
    • 

  • Carbonyl group
    • 

  • Aliphatic homomonocyclic compound
Molecular FrameworkAliphatic homomonocyclic compounds
External Descriptors
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP22.39ChemAxon
pKa (Strongest Basic)-6.7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area52.6 ŲChemAxon
Rotatable Bond Count42ChemAxon
Refractivity342.25 m³·mol⁻¹ChemAxon
Polarizability141.66 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDC00003774  
Chemspider ID4444652  
KEGG Compound IDC08597  
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound5281240  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDrw1416421  
References
General References
  1. LOTUS database [Link]