NP-MRD: Showing NP-Card for [3,4,5-trihydroxy-6-({3,5,5-trimethyl-4-[3,7,12,16-tetramethyl-18-(2,6,6-trimethylcyclohex-1-en-1-yl)octadeca-1,3,5,7,9,11,13,15,17-nonaen-1-yl]cyclohex-3-en-1-yl}oxy)oxan-2-yl]methyl 11-methyldodecanoate (NP0318956)

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Record Information

Version

2.0

Created at

2022-09-11 19:44:44 UTC

Updated at

2022-09-11 19:44:44 UTC

NP-MRD ID

NP0318956

Secondary Accession Numbers

None

Natural Product Identification

Common Name

[3,4,5-trihydroxy-6-({3,5,5-trimethyl-4-[3,7,12,16-tetramethyl-18-(2,6,6-trimethylcyclohex-1-en-1-yl)octadeca-1,3,5,7,9,11,13,15,17-nonaen-1-yl]cyclohex-3-en-1-yl}oxy)oxan-2-yl]methyl 11-methyldodecanoate

Description

[3,4,5-Trihydroxy-6-({3,5,5-trimethyl-4-[3,7,12,16-tetramethyl-18-(2,6,6-trimethylcyclohex-1-en-1-yl)octadeca-1,3,5,7,9,11,13,15,17-nonaen-1-yl]cyclohex-3-en-1-yl}oxy)oxan-2-yl]methyl 11-methyldodecanoate 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. Based on a literature review very few articles have been published on [3,4,5-trihydroxy-6-({3,5,5-trimethyl-4-[3,7,12,16-tetramethyl-18-(2,6,6-trimethylcyclohex-1-en-1-yl)octadeca-1,3,5,7,9,11,13,15,17-nonaen-1-yl]cyclohex-3-en-1-yl}oxy)oxan-2-yl]methyl 11-methyldodecanoate.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309112221442D          

 66 68  0  0  0  0            999 V2000
   -8.5737   11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2881   11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0026   11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0026   12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7171   12.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7171   13.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0026   14.0250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4315   14.0250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1460   13.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.8605   14.0250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.5749   13.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.5749   12.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.2894   14.0250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.2894   14.8500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.5749   15.2625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.8605   14.8500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4233   15.5496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0360   14.8788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2881   10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5737    9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.8579    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7240    3.4254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1113    4.0962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  2  1  4  0  0  0
  3  4  2  0  0  0  0
  5  4  1  4  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  8  6  1  4  0  0  0
  8  9  2  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
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 10 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
  2 19  2  0  0  0  0
 19 20  1  4  0  0  0
 20 21  2  0  0  0  0
 21 22  1  4  0  0  0
 22 23  2  0  0  0  0
 23 24  1  4  0  0  0
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 25 26  2  0  0  0  0
 27 26  1  4  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 30 28  1  4  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 33 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
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 49 50  1  0  0  0  0
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 53 54  1  0  0  0  0
 54 55  1  0  0  0  0
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 40 57  1  0  0  0  0
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 36 63  1  0  0  0  0
 63 64  1  0  0  0  0
 32 64  1  0  0  0  0
 64 65  1  0  0  0  0
 64 66  1  0  0  0  0
M  END

     RDKit          3D

156158  0  0  0  0  0  0  0  0999 V2000
    1.6569   -2.8538   -7.0970 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652309112221442D          

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 61 62  1  0  0  0  0
 36 63  1  0  0  0  0
 63 64  1  0  0  0  0
 32 64  1  0  0  0  0
 64 65  1  0  0  0  0
 64 66  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0318956

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C)CCCCCCCCCC(=O)OCC1OC(OC2CC(C)=C(C=CC(C)=CC=CC(C)=CC=CC=C(C)C=CC=C(C)C=CC3=C(C)CCCC3(C)C)C(C)(C)C2)C(O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C59H90O7/c1-42(2)25-18-16-14-13-15-17-19-33-53(60)64-41-52-54(61)55(62)56(63)57(66-52)65-49-39-48(8)51(59(11,12)40-49)37-35-46(6)31-23-29-44(4)27-21-20-26-43(3)28-22-30-45(5)34-36-50-47(7)32-24-38-58(50,9)10/h20-23,26-31,34-37,42,49,52,54-57,61-63H,13-19,24-25,32-33,38-41H2,1-12H3

> <INCHI_KEY>
JEEGARLDXJKPPW-UHFFFAOYSA-N

> <FORMULA>
C59H90O7

> <MOLECULAR_WEIGHT>
911.362

> <EXACT_MASS>
910.668655238

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
156

> <JCHEM_AVERAGE_POLARIZABILITY>
115.64315449804167

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[3,4,5-trihydroxy-6-({3,5,5-trimethyl-4-[3,7,12,16-tetramethyl-18-(2,6,6-trimethylcyclohex-1-en-1-yl)octadeca-1,3,5,7,9,11,13,15,17-nonaen-1-yl]cyclohex-3-en-1-yl}oxy)oxan-2-yl]methyl 11-methyldodecanoate

> <JCHEM_LOGP>
13.396325266000005

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.214807934577134

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.21216607349459

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6490850981042167

> <JCHEM_POLAR_SURFACE_AREA>
105.45000000000002

> <JCHEM_REFRACTIVITY>
285.4306

> <JCHEM_ROTATABLE_BOND_COUNT>
25

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
[3,4,5-trihydroxy-6-({3,5,5-trimethyl-4-[3,7,12,16-tetramethyl-18-(2,6,6-trimethylcyclohex-1-en-1-yl)octadeca-1,3,5,7,9,11,13,15,17-nonaen-1-yl]cyclohex-3-en-1-yl}oxy)oxan-2-yl]methyl 11-methyldodecanoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 11-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-22         0                                  
HETATM    1  C   UNK     0     -16.004  21.560   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0     -17.338  20.790   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0     -18.672  21.560   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0     -18.672  23.100   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0     -20.005  23.870   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0     -20.005  25.410   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0     -18.672  26.180   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0     -21.339  26.180   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0     -22.673  25.410   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0     -24.006  26.180   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0     -25.340  25.410   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0     -25.340  23.870   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0     -26.674  26.180   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0     -26.674  27.720   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0     -25.340  28.490   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0     -24.006  27.720   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0     -23.190  29.026   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0     -22.467  27.774   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0     -17.338  19.250   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0     -16.004  18.480   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0     -16.004  16.940   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0     -14.670  16.170   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0     -14.670  14.630   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0     -16.004  13.860   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0     -13.337  13.860   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0     -13.337  12.320   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0     -12.003  11.550   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0     -12.003  10.010   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0     -13.337   9.240   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0     -10.669   9.240   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -9.336  10.010   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -8.002   9.240   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -6.668  10.010   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -6.668  11.550   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -5.335   9.240   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -5.335   7.700   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0      -4.001   6.930   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0      -4.001   5.390   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0      -2.667   4.620   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0      -2.667   3.080   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      -1.334   2.310   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0      -0.000   3.080   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0       1.334   0.770   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0       2.667   3.080   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       5.335   3.080   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0       8.002   3.080   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0       9.336   2.310   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      10.669   3.080   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      12.003   2.310   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      13.337   3.080   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      14.670   2.310   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      16.004   3.080   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0      14.670   0.770   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0      -4.001   2.310   0.000  0.00  0.00           C+0
HETATM   58  O   UNK     0      -4.001   0.770   0.000  0.00  0.00           O+0
HETATM   59  C   UNK     0      -5.335   3.080   0.000  0.00  0.00           C+0
HETATM   60  O   UNK     0      -6.668   2.310   0.000  0.00  0.00           O+0
HETATM   61  C   UNK     0      -5.335   4.620   0.000  0.00  0.00           C+0
HETATM   62  O   UNK     0      -6.668   5.390   0.000  0.00  0.00           O+0
HETATM   63  C   UNK     0      -6.668   6.930   0.000  0.00  0.00           C+0
HETATM   64  C   UNK     0      -8.002   7.700   0.000  0.00  0.00           C+0
HETATM   65  C   UNK     0      -8.818   6.394   0.000  0.00  0.00           C+0
HETATM   66  C   UNK     0      -9.541   7.646   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   19                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   16                                                  
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   10   17   18                                             
CONECT   17   16                                                            
CONECT   18   16                                                            
CONECT   19    2   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   33   64                                                  
CONECT   33   32   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33   36                                                       
CONECT   36   35   37   63                                                  
CONECT   37   36   38                                                       
CONECT   38   37   39   61                                                  
CONECT   39   38   40                                                       
CONECT   40   39   41   57                                                  
CONECT   41   40   42                                                       
CONECT   42   41   43                                                       
CONECT   43   42   44   45                                                  
CONECT   44   43                                                            
CONECT   45   43   46                                                       
CONECT   46   45   47                                                       
CONECT   47   46   48                                                       
CONECT   48   47   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   56                                                  
CONECT   55   54                                                            
CONECT   56   54                                                            
CONECT   57   40   58   59                                                  
CONECT   58   57                                                            
CONECT   59   57   60   61                                                  
CONECT   60   59                                                            
CONECT   61   59   38   62                                                  
CONECT   62   61                                                            
CONECT   63   36   64                                                       
CONECT   64   63   32   65   66                                             
CONECT   65   64                                                            
CONECT   66   64                                                            
MASTER        0    0    0    0    0    0    0    0   66    0  136    0
END

View in JSmol

Synonyms

Value	Source
[3,4,5-Trihydroxy-6-({3,5,5-trimethyl-4-[3,7,12,16-tetramethyl-18-(2,6,6-trimethylcyclohex-1-en-1-yl)octadeca-1,3,5,7,9,11,13,15,17-nonaen-1-yl]cyclohex-3-en-1-yl}oxy)oxan-2-yl]methyl 11-methyldodecanoic acid	Generator

Chemical Formula

C₅₉H₉₀O₇

Average Mass

911.3620 Da

Monoisotopic Mass

910.66866 Da

IUPAC Name

Traditional Name

CAS Registry Number

Not Available

SMILES

CC(C)CCCCCCCCCC(=O)OCC1OC(OC2CC(C)=C(C=CC(C)=CC=CC(C)=CC=CC=C(C)C=CC=C(C)C=CC3=C(C)CCCC3(C)C)C(C)(C)C2)C(O)C(O)C1O

InChI Identifier

InChI=1S/C59H90O7/c1-42(2)25-18-16-14-13-15-17-19-33-53(60)64-41-52-54(61)55(62)56(63)57(66-52)65-49-39-48(8)51(59(11,12)40-49)37-35-46(6)31-23-29-44(4)27-21-20-26-43(3)28-22-30-45(5)34-36-50-47(7)32-24-38-58(50,9)10/h20-23,26-31,34-37,42,49,52,54-57,61-63H,13-19,24-25,32-33,38-41H2,1-12H3

InChI Key

JEEGARLDXJKPPW-UHFFFAOYSA-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, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Not Available

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
Saccharolipid
Terpene glycoside
Glycosyl compound
O-glycosyl compound
Fatty acid ester
Monosaccharide
Oxane
Fatty acyl
Secondary alcohol
Carboxylic acid ester
Polyol
Acetal
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Oxacycle
Organoheterocyclic compound
Alcohol
Organooxygen compound
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Carbonyl group
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic 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	13.4	ChemAxon
pKa (Strongest Acidic)	12.21	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	105.45 Å²	ChemAxon
Rotatable Bond Count	25	ChemAxon
Refractivity	285.43 m³·mol⁻¹	ChemAxon
Polarizability	115.64 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

74089758

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for [3,4,5-trihydroxy-6-({3,5,5-trimethyl-4-[3,7,12,16-tetramethyl-18-(2,6,6-trimethylcyclohex-1-en-1-yl)octadeca-1,3,5,7,9,11,13,15,17-nonaen-1-yl]cyclohex-3-en-1-yl}oxy)oxan-2-yl]methyl 11-methyldodecanoate (NP0318956)

MOL for NP0318956 ([3,4,5-trihydroxy-6-({3,5,5-trimethyl-4-[3,7,12,16-tetramethyl-18-(2,6,6-trimethylcyclohex-1-en-1-yl)octadeca-1,3,5,7,9,11,13,15,17-nonaen-1-yl]cyclohex-3-en-1-yl}oxy)oxan-2-yl]methyl 11-methyldodecanoate)

3D MOL for NP0318956 ([3,4,5-trihydroxy-6-({3,5,5-trimethyl-4-[3,7,12,16-tetramethyl-18-(2,6,6-trimethylcyclohex-1-en-1-yl)octadeca-1,3,5,7,9,11,13,15,17-nonaen-1-yl]cyclohex-3-en-1-yl}oxy)oxan-2-yl]methyl 11-methyldodecanoate)

3D SDF for NP0318956 ([3,4,5-trihydroxy-6-({3,5,5-trimethyl-4-[3,7,12,16-tetramethyl-18-(2,6,6-trimethylcyclohex-1-en-1-yl)octadeca-1,3,5,7,9,11,13,15,17-nonaen-1-yl]cyclohex-3-en-1-yl}oxy)oxan-2-yl]methyl 11-methyldodecanoate)

3D-SDF for NP0318956 ([3,4,5-trihydroxy-6-({3,5,5-trimethyl-4-[3,7,12,16-tetramethyl-18-(2,6,6-trimethylcyclohex-1-en-1-yl)octadeca-1,3,5,7,9,11,13,15,17-nonaen-1-yl]cyclohex-3-en-1-yl}oxy)oxan-2-yl]methyl 11-methyldodecanoate)

PDB for NP0318956 ([3,4,5-trihydroxy-6-({3,5,5-trimethyl-4-[3,7,12,16-tetramethyl-18-(2,6,6-trimethylcyclohex-1-en-1-yl)octadeca-1,3,5,7,9,11,13,15,17-nonaen-1-yl]cyclohex-3-en-1-yl}oxy)oxan-2-yl]methyl 11-methyldodecanoate)

3D PDB for NP0318956 ([3,4,5-trihydroxy-6-({3,5,5-trimethyl-4-[3,7,12,16-tetramethyl-18-(2,6,6-trimethylcyclohex-1-en-1-yl)octadeca-1,3,5,7,9,11,13,15,17-nonaen-1-yl]cyclohex-3-en-1-yl}oxy)oxan-2-yl]methyl 11-methyldodecanoate)

SMILES for NP0318956 ([3,4,5-trihydroxy-6-({3,5,5-trimethyl-4-[3,7,12,16-tetramethyl-18-(2,6,6-trimethylcyclohex-1-en-1-yl)octadeca-1,3,5,7,9,11,13,15,17-nonaen-1-yl]cyclohex-3-en-1-yl}oxy)oxan-2-yl]methyl 11-methyldodecanoate)

INCHI for NP0318956 ([3,4,5-trihydroxy-6-({3,5,5-trimethyl-4-[3,7,12,16-tetramethyl-18-(2,6,6-trimethylcyclohex-1-en-1-yl)octadeca-1,3,5,7,9,11,13,15,17-nonaen-1-yl]cyclohex-3-en-1-yl}oxy)oxan-2-yl]methyl 11-methyldodecanoate)

Structure for NP0318956 ([3,4,5-trihydroxy-6-({3,5,5-trimethyl-4-[3,7,12,16-tetramethyl-18-(2,6,6-trimethylcyclohex-1-en-1-yl)octadeca-1,3,5,7,9,11,13,15,17-nonaen-1-yl]cyclohex-3-en-1-yl}oxy)oxan-2-yl]methyl 11-methyldodecanoate)

3D Structure for NP0318956 ([3,4,5-trihydroxy-6-({3,5,5-trimethyl-4-[3,7,12,16-tetramethyl-18-(2,6,6-trimethylcyclohex-1-en-1-yl)octadeca-1,3,5,7,9,11,13,15,17-nonaen-1-yl]cyclohex-3-en-1-yl}oxy)oxan-2-yl]methyl 11-methyldodecanoate)