NP-MRD: Showing NP-Card for 4-[(1e,3e,5e,7e,9e,11e,13e,15e,17e)-18-[4-(hexadecanoyloxy)-2,6,6-trimethylcyclohex-1-en-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaen-1-yl]-3,5,5-trimethylcyclohex-2-en-1-yl hexadecanoate (NP0146686)

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Record Information

Version

2.0

Created at

2022-09-02 02:07:43 UTC

Updated at

2022-09-02 02:07:43 UTC

NP-MRD ID

NP0146686

Secondary Accession Numbers

None

Natural Product Identification

Common Name

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

Description

Xantofyl palmitate, also known as adaptinol or helenien, 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 an extremely weak basic (essentially neutral) compound (based on its pKa). Outside of the human body, Xantofyl palmitate has been detected, but not quantified in, cereals and cereal products and milk and milk products. 4-[(1e,3e,5e,7e,9e,11e,13e,15e,17e)-18-[4-(hexadecanoyloxy)-2,6,6-trimethylcyclohex-1-en-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaen-1-yl]-3,5,5-trimethylcyclohex-2-en-1-yl hexadecanoate is found in Tagetes erecta. This could make xantofyl palmitate a potential biomarker for the consumption of these foods.

Structure

MOL SDF PDB SMILES InChI


  Mrv0541 02241214372D          

 76 77  0  0  0  0            999 V2000
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M  END


  Mrv0541 02241214372D          

 76 77  0  0  0  0            999 V2000
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    0.3587    2.2739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3560    2.6858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0708    2.2739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7857    2.6858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 21  1  0  0  0  0
  1 25  2  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4 30  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 31  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 13 32  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 17 33  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 34  1  0  0  0  0
 20 38  1  0  0  0  0
 21 22  1  0  0  0  0
 21 26  1  0  0  0  0
 21 27  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 28  1  0  0  0  0
 24 25  1  0  0  0  0
 25 29  1  0  0  0  0
 28 46  1  0  0  0  0
 34 35  1  0  0  0  0
 34 41  1  0  0  0  0
 34 42  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 36 40  1  0  0  0  0
 37 38  2  0  0  0  0
 38 39  1  0  0  0  0
 40 43  1  0  0  0  0
 43 44  2  0  0  0  0
 43 45  1  0  0  0  0
 45 63  1  0  0  0  0
 46 47  2  0  0  0  0
 46 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
 51 52  1  0  0  0  0
 52 53  1  0  0  0  0
 53 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
 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
 68 69  1  0  0  0  0
 69 70  1  0  0  0  0
 70 71  1  0  0  0  0
 71 72  1  0  0  0  0
 72 73  1  0  0  0  0
 73 74  1  0  0  0  0
 74 75  1  0  0  0  0
 75 76  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0146686

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCCCCCCCCCCCCC(=O)OC1CC(C)=C(\C=C\C(\C)=C\C=C\C(\C)=C\C=C\C=C(/C)\C=C\C=C(/C)\C=C\C2C(C)=CC(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+

> <INCHI_KEY>
YHGJHDJZIOYZIR-HZXCUAKRSA-N

> <FORMULA>
C72H116O4

> <MOLECULAR_WEIGHT>
1045.689

> <EXACT_MASS>
1044.8873622

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
140.8193165288934

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[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

> <ALOGPS_LOGP>
10.96

> <JCHEM_LOGP>
22.392317135333336

> <ALOGPS_LOGS>
-7.30

> <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>
342.2462000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
42

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.21e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[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_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0     -12.676  -0.386   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0     -11.342   0.383   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0     -10.007  -0.386   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -8.673   0.383   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -7.339  -0.386   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -6.005   0.383   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -4.670  -0.386   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -3.336   0.383   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -2.001  -0.386   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -0.667   0.383   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.667  -0.386   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.001   0.383   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       3.336  -0.386   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.670   0.383   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       6.005  -0.386   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       7.339   0.383   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       8.673  -0.386   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      10.008   0.383   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      11.342  -0.386   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      12.676   0.383   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0     -14.013   0.383   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0     -15.348  -0.386   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0     -15.348  -1.928   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0     -14.013  -2.700   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0     -12.676  -1.928   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0     -14.785   1.720   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0     -13.242   1.720   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0     -16.684  -2.700   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0     -11.342  -2.700   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -8.673   1.926   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -3.336   1.926   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       3.336  -1.928   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       8.673  -1.928   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      14.008  -0.386   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      15.348   0.383   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      15.348   1.926   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      14.008   2.700   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      12.676   1.926   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      11.342   2.700   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0      16.684   2.700   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0      13.237  -1.733   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      14.779  -1.733   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      16.684   4.242   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0      18.021   5.013   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0      15.348   5.013   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0     -16.684  -4.242   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0     -18.021  -5.013   0.000  0.00  0.00           O+0
HETATM   48  C   UNK     0     -15.348  -5.013   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0     -14.013  -4.245   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0     -12.679  -5.013   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0     -11.344  -4.245   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0     -10.010  -5.013   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      -8.676  -4.245   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      -7.342  -5.013   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      -6.007  -4.245   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0      -4.673  -5.013   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0      -3.338  -4.245   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0      -2.004  -5.013   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0      -0.670  -4.245   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0       0.665  -5.013   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0       1.999  -4.245   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0       3.333  -5.013   0.000  0.00  0.00           C+0
HETATM   63  C   UNK     0      14.013   4.245   0.000  0.00  0.00           C+0
HETATM   64  C   UNK     0      12.679   5.013   0.000  0.00  0.00           C+0
HETATM   65  C   UNK     0      11.345   4.245   0.000  0.00  0.00           C+0
HETATM   66  C   UNK     0      10.010   5.013   0.000  0.00  0.00           C+0
HETATM   67  C   UNK     0       8.676   4.245   0.000  0.00  0.00           C+0
HETATM   68  C   UNK     0       7.341   5.013   0.000  0.00  0.00           C+0
HETATM   69  C   UNK     0       6.007   4.245   0.000  0.00  0.00           C+0
HETATM   70  C   UNK     0       4.673   5.013   0.000  0.00  0.00           C+0
HETATM   71  C   UNK     0       3.338   4.245   0.000  0.00  0.00           C+0
HETATM   72  C   UNK     0       2.004   5.013   0.000  0.00  0.00           C+0
HETATM   73  C   UNK     0       0.670   4.245   0.000  0.00  0.00           C+0
HETATM   74  C   UNK     0      -0.665   5.013   0.000  0.00  0.00           C+0
HETATM   75  C   UNK     0      -1.999   4.245   0.000  0.00  0.00           C+0
HETATM   76  C   UNK     0      -3.333   5.013   0.000  0.00  0.00           C+0
CONECT    1    2   21   25                                                  
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5   30                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   31                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14   32                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18   33                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   34   38                                                  
CONECT   21    1   22   26   27                                             
CONECT   22   21   23                                                       
CONECT   23   22   24   28                                                  
CONECT   24   23   25                                                       
CONECT   25    1   24   29                                                  
CONECT   26   21                                                            
CONECT   27   21                                                            
CONECT   28   23   46                                                       
CONECT   29   25                                                            
CONECT   30    4                                                            
CONECT   31    8                                                            
CONECT   32   13                                                            
CONECT   33   17                                                            
CONECT   34   20   35   41   42                                             
CONECT   35   34   36                                                       
CONECT   36   35   37   40                                                  
CONECT   37   36   38                                                       
CONECT   38   20   37   39                                                  
CONECT   39   38                                                            
CONECT   40   36   43                                                       
CONECT   41   34                                                            
CONECT   42   34                                                            
CONECT   43   40   44   45                                                  
CONECT   44   43                                                            
CONECT   45   43   63                                                       
CONECT   46   28   47   48                                                  
CONECT   47   46                                                            
CONECT   48   46   49                                                       
CONECT   49   48   50                                                       
CONECT   50   49   51                                                       
CONECT   51   50   52                                                       
CONECT   52   51   53                                                       
CONECT   53   52   54                                                       
CONECT   54   53   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                                                            
CONECT   63   45   64                                                       
CONECT   64   63   65                                                       
CONECT   65   64   66                                                       
CONECT   66   65   67                                                       
CONECT   67   66   68                                                       
CONECT   68   67   69                                                       
CONECT   69   68   70                                                       
CONECT   70   69   71                                                       
CONECT   71   70   72                                                       
CONECT   72   71   73                                                       
CONECT   73   72   74                                                       
CONECT   74   73   75                                                       
CONECT   75   74   76                                                       
CONECT   76   75                                                            
MASTER        0    0    0    0    0    0    0    0   76    0  154    0
END

View in JSmol

Synonyms

Value	Source
Xantofyl palmitic acid	Generator
Adaptinol	HMDB
Aptinol	HMDB
e161b	HMDB
Helenien	HMDB
Helenien, jan	HMDB
Heligal	HMDB
Lutein dipalmitate	HMDB
Xantofyl palmitate, inn	HMDB
Xantophyll dipalmitate	HMDB
4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[4-(Hexadecanoyloxy)-2,6,6-trimethylcyclohex-1-en-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaen-1-yl]-3,5,5-trimethylcyclohex-2-en-1-yl hexadecanoic acid	Generator

Chemical Formula

C₇₂H₁₁₆O₄

Average Mass

1045.6890 Da

Monoisotopic Mass

1044.88736 Da

IUPAC Name

4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[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 Name

CAS Registry Number

Not Available

SMILES

CCCCCCCCCCCCCCCC(=O)OC1CC(C)=C(\C=C\C(\C)=C\C=C\C(\C)=C\C=C\C=C(/C)\C=C\C=C(/C)\C=C\C2C(C)=CC(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+

InChI Key

YHGJHDJZIOYZIR-HZXCUAKRSA-N

Experimental Spectra

Not Available

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
African marigold	LOTUS Database	35616633

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.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Tetraterpenoids

Direct Parent

Xanthophylls

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 Framework

Aliphatic homomonocyclic 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	10.96	ALOGPS
logP	22.39	ChemAxon
logS	-7.3	ALOGPS
pKa (Strongest Basic)	-6.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	52.6 Å²	ChemAxon
Rotatable Bond Count	42	ChemAxon
Refractivity	342.25 m³·mol⁻¹	ChemAxon
Polarizability	140.82 Å³	ChemAxon
Number of Rings	2	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

HMDB0036566

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

KNApSAcK ID

Chemspider ID

KEGG Compound ID

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

6373854

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 4-[(1e,3e,5e,7e,9e,11e,13e,15e,17e)-18-[4-(hexadecanoyloxy)-2,6,6-trimethylcyclohex-1-en-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaen-1-yl]-3,5,5-trimethylcyclohex-2-en-1-yl hexadecanoate (NP0146686)

MOL for NP0146686 (4-[(1e,3e,5e,7e,9e,11e,13e,15e,17e)-18-[4-(hexadecanoyloxy)-2,6,6-trimethylcyclohex-1-en-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaen-1-yl]-3,5,5-trimethylcyclohex-2-en-1-yl hexadecanoate)

3D MOL for NP0146686 (4-[(1e,3e,5e,7e,9e,11e,13e,15e,17e)-18-[4-(hexadecanoyloxy)-2,6,6-trimethylcyclohex-1-en-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaen-1-yl]-3,5,5-trimethylcyclohex-2-en-1-yl hexadecanoate)

3D SDF for NP0146686 (4-[(1e,3e,5e,7e,9e,11e,13e,15e,17e)-18-[4-(hexadecanoyloxy)-2,6,6-trimethylcyclohex-1-en-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaen-1-yl]-3,5,5-trimethylcyclohex-2-en-1-yl hexadecanoate)

3D-SDF for NP0146686 (4-[(1e,3e,5e,7e,9e,11e,13e,15e,17e)-18-[4-(hexadecanoyloxy)-2,6,6-trimethylcyclohex-1-en-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaen-1-yl]-3,5,5-trimethylcyclohex-2-en-1-yl hexadecanoate)

PDB for NP0146686 (4-[(1e,3e,5e,7e,9e,11e,13e,15e,17e)-18-[4-(hexadecanoyloxy)-2,6,6-trimethylcyclohex-1-en-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaen-1-yl]-3,5,5-trimethylcyclohex-2-en-1-yl hexadecanoate)

3D PDB for NP0146686 (4-[(1e,3e,5e,7e,9e,11e,13e,15e,17e)-18-[4-(hexadecanoyloxy)-2,6,6-trimethylcyclohex-1-en-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaen-1-yl]-3,5,5-trimethylcyclohex-2-en-1-yl hexadecanoate)

SMILES for NP0146686 (4-[(1e,3e,5e,7e,9e,11e,13e,15e,17e)-18-[4-(hexadecanoyloxy)-2,6,6-trimethylcyclohex-1-en-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaen-1-yl]-3,5,5-trimethylcyclohex-2-en-1-yl hexadecanoate)

INCHI for NP0146686 (4-[(1e,3e,5e,7e,9e,11e,13e,15e,17e)-18-[4-(hexadecanoyloxy)-2,6,6-trimethylcyclohex-1-en-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaen-1-yl]-3,5,5-trimethylcyclohex-2-en-1-yl hexadecanoate)

Structure for NP0146686 (4-[(1e,3e,5e,7e,9e,11e,13e,15e,17e)-18-[4-(hexadecanoyloxy)-2,6,6-trimethylcyclohex-1-en-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaen-1-yl]-3,5,5-trimethylcyclohex-2-en-1-yl hexadecanoate)

3D Structure for NP0146686 (4-[(1e,3e,5e,7e,9e,11e,13e,15e,17e)-18-[4-(hexadecanoyloxy)-2,6,6-trimethylcyclohex-1-en-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaen-1-yl]-3,5,5-trimethylcyclohex-2-en-1-yl hexadecanoate)