NP-MRD: Showing NP-Card for 19-methoxy-2-[(1e,3e,5e,7e,9e)-12-methoxy-4,8,12-trimethyltrideca-1,3,5,7,9-pentaen-1-yl]-7,11,15,19-tetramethylicosa-2,4,6,8,10,12,14,16-octaenal (NP0300343)

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Record Information

Version

2.0

Created at

2022-09-10 12:41:55 UTC

Updated at

2022-09-10 12:41:55 UTC

NP-MRD ID

NP0300343

Secondary Accession Numbers

None

Natural Product Identification

Common Name

19-methoxy-2-[(1e,3e,5e,7e,9e)-12-methoxy-4,8,12-trimethyltrideca-1,3,5,7,9-pentaen-1-yl]-7,11,15,19-tetramethylicosa-2,4,6,8,10,12,14,16-octaenal

Description

19-Methoxy-2-[(1E,3E,5E,7E,9E)-12-methoxy-4,8,12-trimethyltrideca-1,3,5,7,9-pentaen-1-yl]-7,11,15,19-tetramethylicosa-2,4,6,8,10,12,14,16-octaenal 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. 19-Methoxy-2-[(1E,3E,5E,7E,9E)-12-methoxy-4,8,12-trimethyltrideca-1,3,5,7,9-pentaen-1-yl]-7,11,15,19-tetramethylicosa-2,4,6,8,10,12,14,16-octaenal is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004251505222D          

 45 44  0  0  0  0            999 V2000
   18.1500   10.0026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7375    9.2881    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9125    9.2881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9125   10.1131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9125    8.4631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0875    9.2881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6750    8.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8500    8.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4375    7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6125    7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2000    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3750    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9625    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1375    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7250    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9000    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4875    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.2500    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4250    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.4750   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9000    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3750    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8500    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  7  6  1  4  0  0  0
  7  8  2  0  0  0  0
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 41 42  1  0  0  0  0
 17 43  1  0  0  0  0
 13 44  1  0  0  0  0
  9 45  1  0  0  0  0
M  END

     RDKit          3D

103102  0  0  0  0  0  0  0  0999 V2000
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 12 63  1  0
 13 64  1  0
 15 65  1  0
 15 66  1  0
 15 67  1  0
 16 68  1  0
 17 69  1  0
 18 70  1  0
 20 71  1  0
 20 72  1  0
 20 73  1  0
 21 74  1  0
 22 75  1  0
 23 76  1  0
 24 77  1  0
 26 78  1  0
 28 79  1  0
 29 80  1  0
 30 81  1  0
 32 82  1  0
 32 83  1  0
 32 84  1  0
 33 85  1  0
 34 86  1  0
 35 87  1  0
 37 88  1  0
 37 89  1  0
 37 90  1  0
 38 91  1  0
 39 92  1  0
 40 93  1  0
 40 94  1  0
 42 95  1  0
 42 96  1  0
 42 97  1  0
 43 98  1  0
 43 99  1  0
 43100  1  0
 45101  1  0
 45102  1  0
 45103  1  0
M  END


  Mrv1533004251505222D          

 45 44  0  0  0  0            999 V2000
   18.1500   10.0026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7375    9.2881    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9125    9.2881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9125   10.1131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9125    8.4631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0875    9.2881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6750    8.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8500    8.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4375    7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6125    7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2000    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3750    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9625    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1375    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7250    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9000    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4875    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6625    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2500    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4250    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0125    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1875    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7750    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9500    4.2868    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7750    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9500    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5375    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3000    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3000    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2375   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2375    0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2375   -1.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0625   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4750   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9000    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3750    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8500    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  7  6  1  4  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  4  0  0  0
 11 12  2  0  0  0  0
 12 13  1  4  0  0  0
 13 14  2  0  0  0  0
 14 15  1  4  0  0  0
 15 16  2  0  0  0  0
 16 17  1  4  0  0  0
 17 18  2  0  0  0  0
 18 19  1  4  0  0  0
 19 20  2  0  0  0  0
 20 21  1  4  0  0  0
 21 22  2  0  0  0  0
 22 23  1  4  0  0  0
 23 24  2  0  0  0  0
 22 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  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  2  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 38 40  1  0  0  0  0
 38 41  1  0  0  0  0
 41 42  1  0  0  0  0
 17 43  1  0  0  0  0
 13 44  1  0  0  0  0
  9 45  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0300343

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC(C)(C)CC=CC(C)=CC=CC(C)=CC=CC(C)=CC=CC=C(C=O)\C=C\C=C(/C)\C=C\C=C(/C)\C=C\CC(C)(C)OC

> <INCHI_IDENTIFIER>
InChI=1S/C42H58O3/c1-35(21-14-22-36(2)23-15-25-38(4)28-18-32-41(6,7)44-10)20-12-13-30-40(34-43)31-17-27-37(3)24-16-26-39(5)29-19-33-42(8,9)45-11/h12-31,34H,32-33H2,1-11H3/b13-12?,21-14?,23-15?,24-16+,28-18?,29-19+,31-17+,35-20?,36-22?,37-27+,38-25?,39-26+,40-30?

> <INCHI_KEY>
ZPYRTVUAMSRSOX-FRQYYAEGSA-N

> <FORMULA>
C42H58O3

> <MOLECULAR_WEIGHT>
610.923

> <EXACT_MASS>
610.438595728

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
103

> <JCHEM_AVERAGE_POLARIZABILITY>
78.7129448096025

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
19-methoxy-2-[(1E,3E,5E,7E,9E)-12-methoxy-4,8,12-trimethyltrideca-1,3,5,7,9-pentaen-1-yl]-7,11,15,19-tetramethylicosa-2,4,6,8,10,12,14,16-octaenal

> <ALOGPS_LOGP>
8.82

> <JCHEM_LOGP>
9.396247452666666

> <ALOGPS_LOGS>
-6.24

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-3.7291689275347317

> <JCHEM_POLAR_SURFACE_AREA>
35.53

> <JCHEM_REFRACTIVITY>
212.30560000000008

> <JCHEM_ROTATABLE_BOND_COUNT>
19

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.52e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
19-methoxy-2-[(1E,3E,5E,7E,9E)-12-methoxy-4,8,12-trimethyltrideca-1,3,5,7,9-pentaen-1-yl]-7,11,15,19-tetramethylicosa-2,4,6,8,10,12,14,16-octaenal

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 25-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   25-APR-15         0                                  
HETATM    1  C   UNK     0      33.880  18.672   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      33.110  17.338   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      31.570  17.338   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      31.570  18.878   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      31.570  15.798   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      30.030  17.338   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      29.260  16.004   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      27.720  16.004   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      26.950  14.670   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      25.410  14.670   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      24.640  13.337   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      23.100  13.337   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      22.330  12.003   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      20.790  12.003   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      20.020  10.669   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      18.480  10.669   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      17.710   9.336   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      16.170   9.336   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      15.400   8.002   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      13.860   8.002   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      13.090   6.668   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      11.550   6.668   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      10.780   8.002   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       9.240   8.002   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0      10.780   5.335   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       9.240   5.335   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       8.470   4.001   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       6.930   4.001   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       6.160   5.335   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       6.160   2.667   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       4.620   2.667   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       3.850   1.334   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       2.310   1.334   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       1.540   2.667   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       1.540   0.000   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      -0.770  -1.334   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      -2.310  -1.334   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      -2.310   0.206   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      -2.310  -2.874   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0      -3.850  -1.334   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0      -4.620  -2.667   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      18.480   8.002   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      23.100  10.669   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      27.720  13.337   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    5    6                                             
CONECT    4    3                                                            
CONECT    5    3                                                            
CONECT    6    3    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   45                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14   44                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18   43                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23   25                                                  
CONECT   23   22   24                                                       
CONECT   24   23                                                            
CONECT   25   22   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                                                       
CONECT   33   32   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   39   40   41                                             
CONECT   39   38                                                            
CONECT   40   38                                                            
CONECT   41   38   42                                                       
CONECT   42   41                                                            
CONECT   43   17                                                            
CONECT   44   13                                                            
CONECT   45    9                                                            
MASTER        0    0    0    0    0    0    0    0   45    0   88    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₄₂H₅₈O₃

Average Mass

610.9230 Da

Monoisotopic Mass

610.43860 Da

IUPAC Name

19-methoxy-2-[(1E,3E,5E,7E,9E)-12-methoxy-4,8,12-trimethyltrideca-1,3,5,7,9-pentaen-1-yl]-7,11,15,19-tetramethylicosa-2,4,6,8,10,12,14,16-octaenal

Traditional Name

19-methoxy-2-[(1E,3E,5E,7E,9E)-12-methoxy-4,8,12-trimethyltrideca-1,3,5,7,9-pentaen-1-yl]-7,11,15,19-tetramethylicosa-2,4,6,8,10,12,14,16-octaenal

CAS Registry Number

Not Available

SMILES

COC(C)(C)CC=CC(C)=CC=CC(C)=CC=CC(C)=CC=CC=C(C=O)\C=C\C=C(/C)\C=C\C=C(/C)\C=C\CC(C)(C)OC

InChI Identifier

InChI=1S/C42H58O3/c1-35(21-14-22-36(2)23-15-25-38(4)28-18-32-41(6,7)44-10)20-12-13-30-40(34-43)31-17-27-37(3)24-16-26-39(5)29-19-33-42(8,9)45-11/h12-31,34H,32-33H2,1-11H3/b13-12?,21-14?,23-15?,24-16+,28-18?,29-19+,31-17+,35-20?,36-22?,37-27+,38-25?,39-26+,40-30?

InChI Key

ZPYRTVUAMSRSOX-FRQYYAEGSA-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
Fatty aldehyde
Fatty acyl
Enal
Alpha,beta-unsaturated aldehyde
Ether
Dialkyl ether
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Aldehyde
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

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

Predicted Properties

Property	Value	Source
logP	8.82	ALOGPS
logP	9.4	ChemAxon
logS	-6.2	ALOGPS
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	35.53 Å²	ChemAxon
Rotatable Bond Count	19	ChemAxon
Refractivity	212.31 m³·mol⁻¹	ChemAxon
Polarizability	78.71 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

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

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 19-methoxy-2-[(1e,3e,5e,7e,9e)-12-methoxy-4,8,12-trimethyltrideca-1,3,5,7,9-pentaen-1-yl]-7,11,15,19-tetramethylicosa-2,4,6,8,10,12,14,16-octaenal (NP0300343)

MOL for NP0300343 (19-methoxy-2-[(1e,3e,5e,7e,9e)-12-methoxy-4,8,12-trimethyltrideca-1,3,5,7,9-pentaen-1-yl]-7,11,15,19-tetramethylicosa-2,4,6,8,10,12,14,16-octaenal)

3D MOL for NP0300343 (19-methoxy-2-[(1e,3e,5e,7e,9e)-12-methoxy-4,8,12-trimethyltrideca-1,3,5,7,9-pentaen-1-yl]-7,11,15,19-tetramethylicosa-2,4,6,8,10,12,14,16-octaenal)

3D SDF for NP0300343 (19-methoxy-2-[(1e,3e,5e,7e,9e)-12-methoxy-4,8,12-trimethyltrideca-1,3,5,7,9-pentaen-1-yl]-7,11,15,19-tetramethylicosa-2,4,6,8,10,12,14,16-octaenal)

3D-SDF for NP0300343 (19-methoxy-2-[(1e,3e,5e,7e,9e)-12-methoxy-4,8,12-trimethyltrideca-1,3,5,7,9-pentaen-1-yl]-7,11,15,19-tetramethylicosa-2,4,6,8,10,12,14,16-octaenal)

PDB for NP0300343 (19-methoxy-2-[(1e,3e,5e,7e,9e)-12-methoxy-4,8,12-trimethyltrideca-1,3,5,7,9-pentaen-1-yl]-7,11,15,19-tetramethylicosa-2,4,6,8,10,12,14,16-octaenal)

3D PDB for NP0300343 (19-methoxy-2-[(1e,3e,5e,7e,9e)-12-methoxy-4,8,12-trimethyltrideca-1,3,5,7,9-pentaen-1-yl]-7,11,15,19-tetramethylicosa-2,4,6,8,10,12,14,16-octaenal)

SMILES for NP0300343 (19-methoxy-2-[(1e,3e,5e,7e,9e)-12-methoxy-4,8,12-trimethyltrideca-1,3,5,7,9-pentaen-1-yl]-7,11,15,19-tetramethylicosa-2,4,6,8,10,12,14,16-octaenal)

INCHI for NP0300343 (19-methoxy-2-[(1e,3e,5e,7e,9e)-12-methoxy-4,8,12-trimethyltrideca-1,3,5,7,9-pentaen-1-yl]-7,11,15,19-tetramethylicosa-2,4,6,8,10,12,14,16-octaenal)

Structure for NP0300343 (19-methoxy-2-[(1e,3e,5e,7e,9e)-12-methoxy-4,8,12-trimethyltrideca-1,3,5,7,9-pentaen-1-yl]-7,11,15,19-tetramethylicosa-2,4,6,8,10,12,14,16-octaenal)

3D Structure for NP0300343 (19-methoxy-2-[(1e,3e,5e,7e,9e)-12-methoxy-4,8,12-trimethyltrideca-1,3,5,7,9-pentaen-1-yl]-7,11,15,19-tetramethylicosa-2,4,6,8,10,12,14,16-octaenal)