NP-MRD: Showing NP-Card for (2e,8e,10e,12e,14e,16e,18e,20e,22e,24e,26e,28e,34e)-2,8,12,16,21,25,29,35-octamethyl-5,32-bis(prop-1-en-2-yl)hexatriaconta-2,8,10,12,14,16,18,20,22,24,26,28,34-tridecaene-1,36-diol (NP0329982)

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Record Information

Version

2.0

Created at

2022-09-12 14:54:31 UTC

Updated at

2022-09-12 14:54:31 UTC

NP-MRD ID

NP0329982

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(2e,8e,10e,12e,14e,16e,18e,20e,22e,24e,26e,28e,34e)-2,8,12,16,21,25,29,35-octamethyl-5,32-bis(prop-1-en-2-yl)hexatriaconta-2,8,10,12,14,16,18,20,22,24,26,28,34-tridecaene-1,36-diol

Description

Flavuxanthin 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. Thus, flavuxanthin is considered to be an isoprenoid. (2e,8e,10e,12e,14e,16e,18e,20e,22e,24e,26e,28e,34e)-2,8,12,16,21,25,29,35-octamethyl-5,32-bis(prop-1-en-2-yl)hexatriaconta-2,8,10,12,14,16,18,20,22,24,26,28,34-tridecaene-1,36-diol is found in Corynebacterium glutamicum. (2e,8e,10e,12e,14e,16e,18e,20e,22e,24e,26e,28e,34e)-2,8,12,16,21,25,29,35-octamethyl-5,32-bis(prop-1-en-2-yl)hexatriaconta-2,8,10,12,14,16,18,20,22,24,26,28,34-tridecaene-1,36-diol was first documented in 2001 (PMID: 11432736). Based on a literature review a small amount of articles have been published on flavuxanthin (PMID: 30814614) (PMID: 29191109) (PMID: 22963379) (PMID: 20802040).

Structure

MOL 3D MOL SDF PDB SMILES InChI

  Mrv1652309122216542D          

 52 51  0  0  0  0            999 V2000
   -8.7651   14.1355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7651   14.9605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4796   15.3730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0506   15.3730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0506   16.1980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7651   16.6105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7651   17.4355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0506   17.8480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4796   17.8480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4796   18.6730    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3362   14.9605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3362   14.1355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6217   13.7230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9072   14.1355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6217   12.8980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9072   12.4855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9072   11.6605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.4783   11.6605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1927   10.4230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4783   10.0105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4783    9.1855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7638    8.7730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0493    9.1855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.0493    7.5355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0493    6.7105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.3349    5.4730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.5230    1.3480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2375   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520   -1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.6664   -2.3645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664   -3.1895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520   -3.6020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3809   -3.6020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0954   -3.1895    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664    0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3809   -1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  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
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
  4 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
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 15 16  1  0  0  0  0
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 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 34 36  1  0  0  0  0
 36 37  2  0  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 39 40  1  0  0  0  0
 39 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  2  0  0  0  0
 46 47  1  0  0  0  0
 46 48  1  0  0  0  0
 48 49  1  0  0  0  0
 43 50  1  0  0  0  0
 50 51  2  0  0  0  0
 50 52  1  0  0  0  0
M  END

     RDKit          3D

124123  0  0  0  0  0  0  0  0999 V2000
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M  END

  Mrv1652309122216542D          

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M  END
> <DATABASE_ID>
NP0329982

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(=C)C(CC\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\C=C(/C)CCC(C\C=C(/C)CO)C(C)=C)C\C=C(/C)CO

> <INCHI_IDENTIFIER>
InChI=1S/C50H72O2/c1-39(2)49(35-31-47(11)37-51)33-29-45(9)27-17-25-43(7)23-15-21-41(5)19-13-14-20-42(6)22-16-24-44(8)26-18-28-46(10)30-34-50(40(3)4)36-32-48(12)38-52/h13-28,31-32,49-52H,1,3,29-30,33-38H2,2,4-12H3/b14-13+,21-15+,22-16+,25-17+,26-18+,41-19+,42-20+,43-23+,44-24+,45-27+,46-28+,47-31+,48-32+

> <INCHI_KEY>
AYPYRCXQBMEHMB-YHYHROLUSA-N

> <FORMULA>
C50H72O2

> <MOLECULAR_WEIGHT>
705.124

> <EXACT_MASS>
704.553231558

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
124

> <JCHEM_AVERAGE_POLARIZABILITY>
93.05220868719744

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2E,8E,10E,12E,14E,16E,18E,20E,22E,24E,26E,28E,34E)-2,8,12,16,21,25,29,35-octamethyl-5,32-bis(prop-1-en-2-yl)hexatriaconta-2,8,10,12,14,16,18,20,22,24,26,28,34-tridecaene-1,36-diol

> <JCHEM_LOGP>
12.49048625933333

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
16.945041430627743

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.342981439299777

> <JCHEM_PKA_STRONGEST_BASIC>
-2.07970939834685

> <JCHEM_POLAR_SURFACE_AREA>
40.46

> <JCHEM_REFRACTIVITY>
246.71080000000012

> <JCHEM_ROTATABLE_BOND_COUNT>
24

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(2E,8E,10E,12E,14E,16E,18E,20E,22E,24E,26E,28E,34E)-2,8,12,16,21,25,29,35-octamethyl-5,32-bis(prop-1-en-2-yl)hexatriaconta-2,8,10,12,14,16,18,20,22,24,26,28,34-tridecaene-1,36-diol

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 12-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   12-SEP-22         0                                  
HETATM    1  C   UNK     0     -16.362  26.386   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0     -16.362  27.926   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0     -17.695  28.696   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0     -15.028  28.696   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0     -15.028  30.236   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0     -16.362  31.006   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0     -16.362  32.546   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0     -15.028  33.316   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0     -17.695  33.316   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0     -17.695  34.856   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0     -13.694  27.926   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0     -13.694  26.386   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0     -12.360  25.616   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0     -11.027  26.386   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0     -12.360  24.076   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0     -11.027  23.306   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0     -11.027  21.766   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -9.693  20.996   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -8.359  21.766   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -9.693  19.456   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -8.359  18.686   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -8.359  17.146   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -7.026  16.376   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -5.692  17.146   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -7.026  14.836   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -5.692  14.066   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -5.692  12.526   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -4.358  11.756   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -4.358  10.216   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -5.692   9.446   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -3.025   9.446   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -3.025   7.906   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -1.691   7.136   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -1.691   5.596   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -3.025   4.826   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -0.357   4.826   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      -0.357   3.286   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       0.976   2.516   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       0.976   0.976   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      -0.357   0.206   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       2.310   0.206   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       2.310  -1.334   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       3.644  -2.104   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       3.644  -3.644   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       4.977  -4.414   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       4.977  -5.954   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       3.644  -6.724   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0       6.311  -6.724   0.000  0.00  0.00           C+0
HETATM   49  O   UNK     0       7.645  -5.954   0.000  0.00  0.00           O+0
HETATM   50  C   UNK     0       4.977  -1.334   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0       4.977   0.206   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0       6.311  -2.104   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5   11                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10                                                       
CONECT   10    9                                                            
CONECT   11    4   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   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                                                       
CONECT   29   28   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   39                                                       
CONECT   39   38   40   41                                                  
CONECT   40   39                                                            
CONECT   41   39   42                                                       
CONECT   42   41   43                                                       
CONECT   43   42   44   50                                                  
CONECT   44   43   45                                                       
CONECT   45   44   46                                                       
CONECT   46   45   47   48                                                  
CONECT   47   46                                                            
CONECT   48   46   49                                                       
CONECT   49   48                                                            
CONECT   50   43   51   52                                                  
CONECT   51   50                                                            
CONECT   52   50                                                            
MASTER        0    0    0    0    0    0    0    0   52    0  102    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₅₀H₇₂O₂

Average Mass

705.1240 Da

Monoisotopic Mass

704.55323 Da

IUPAC Name

(2E,8E,10E,12E,14E,16E,18E,20E,22E,24E,26E,28E,34E)-2,8,12,16,21,25,29,35-octamethyl-5,32-bis(prop-1-en-2-yl)hexatriaconta-2,8,10,12,14,16,18,20,22,24,26,28,34-tridecaene-1,36-diol

Traditional Name

(2E,8E,10E,12E,14E,16E,18E,20E,22E,24E,26E,28E,34E)-2,8,12,16,21,25,29,35-octamethyl-5,32-bis(prop-1-en-2-yl)hexatriaconta-2,8,10,12,14,16,18,20,22,24,26,28,34-tridecaene-1,36-diol

CAS Registry Number

Not Available

SMILES

CC(=C)C(CC\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\C=C(/C)CCC(C\C=C(/C)CO)C(C)=C)C\C=C(/C)CO

InChI Identifier

InChI=1S/C50H72O2/c1-39(2)49(35-31-47(11)37-51)33-29-45(9)27-17-25-43(7)23-15-21-41(5)19-13-14-20-42(6)22-16-24-44(8)26-18-28-46(10)30-34-50(40(3)4)36-32-48(12)38-52/h13-28,31-32,49-52H,1,3,29-30,33-38H2,2,4-12H3/b14-13+,21-15+,22-16+,25-17+,26-18+,41-19+,42-20+,43-23+,44-24+,45-27+,46-28+,47-31+,48-32+

InChI Key

AYPYRCXQBMEHMB-YHYHROLUSA-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

Species Name	Source	Reference
Corynebacterium glutamicum	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 alcohol
Fatty acyl
Organic oxygen compound
Hydrocarbon derivative
Primary alcohol
Organooxygen compound
Alcohol
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	12.49	ChemAxon
pKa (Strongest Acidic)	16.34	ChemAxon
pKa (Strongest Basic)	-2.1	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	40.46 Å²	ChemAxon
Rotatable Bond Count	24	ChemAxon
Refractivity	246.71 m³·mol⁻¹	ChemAxon
Polarizability	93.05 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

C00023097

Chemspider ID

24607917

KEGG Compound ID

Not Available

BioCyc ID

CPD-19251

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

122706041

PDB ID

Not Available

ChEBI ID

139515

Good Scents ID

Not Available

References

General References

Li L, Furubayashi M, Wang S, Maoka T, Kawai-Noma S, Saito K, Umeno D: Genetically engineered biosynthetic pathways for nonnatural C60 carotenoids using C5-elongases and C50-cyclases in Escherichia coli. Sci Rep. 2019 Feb 27;9(1):2982. doi: 10.1038/s41598-019-39289-w. [PubMed:30814614 ]
Hayashi Y, Ito T, Yoshimura T, Hemmi H: Utilization of an intermediate of the methylerythritol phosphate pathway, (E)-4-hydroxy-3-methylbut-2-en-1-yl diphosphate, as the prenyl donor substrate for various prenyltransferases. Biosci Biotechnol Biochem. 2018 Jun;82(6):993-1002. doi: 10.1080/09168451.2017.1398064. Epub 2017 Dec 1. [PubMed:29191109 ]
Heider SA, Peters-Wendisch P, Wendisch VF: Carotenoid biosynthesis and overproduction in Corynebacterium glutamicum. BMC Microbiol. 2012 Sep 10;12:198. doi: 10.1186/1471-2180-12-198. [PubMed:22963379 ]
Netzer R, Stafsnes MH, Andreassen T, Goksoyr A, Bruheim P, Brautaset T: Biosynthetic pathway for gamma-cyclic sarcinaxanthin in Micrococcus luteus: heterologous expression and evidence for diverse and multiple catalytic functions of C(50) carotenoid cyclases. J Bacteriol. 2010 Nov;192(21):5688-99. doi: 10.1128/JB.00724-10. Epub 2010 Aug 27. [PubMed:20802040 ]
Krubasik P, Kobayashi M, Sandmann G: Expression and functional analysis of a gene cluster involved in the synthesis of decaprenoxanthin reveals the mechanisms for C50 carotenoid formation. Eur J Biochem. 2001 Jul;268(13):3702-8. doi: 10.1046/j.1432-1327.2001.02275.x. [PubMed:11432736 ]
LOTUS database [Link]

Showing NP-Card for (2e,8e,10e,12e,14e,16e,18e,20e,22e,24e,26e,28e,34e)-2,8,12,16,21,25,29,35-octamethyl-5,32-bis(prop-1-en-2-yl)hexatriaconta-2,8,10,12,14,16,18,20,22,24,26,28,34-tridecaene-1,36-diol (NP0329982)

MOL for NP0329982 ((2e,8e,10e,12e,14e,16e,18e,20e,22e,24e,26e,28e,34e)-2,8,12,16,21,25,29,35-octamethyl-5,32-bis(prop-1-en-2-yl)hexatriaconta-2,8,10,12,14,16,18,20,22,24,26,28,34-tridecaene-1,36-diol)

3D MOL for NP0329982 ((2e,8e,10e,12e,14e,16e,18e,20e,22e,24e,26e,28e,34e)-2,8,12,16,21,25,29,35-octamethyl-5,32-bis(prop-1-en-2-yl)hexatriaconta-2,8,10,12,14,16,18,20,22,24,26,28,34-tridecaene-1,36-diol)

3D SDF for NP0329982 ((2e,8e,10e,12e,14e,16e,18e,20e,22e,24e,26e,28e,34e)-2,8,12,16,21,25,29,35-octamethyl-5,32-bis(prop-1-en-2-yl)hexatriaconta-2,8,10,12,14,16,18,20,22,24,26,28,34-tridecaene-1,36-diol)

3D-SDF for NP0329982 ((2e,8e,10e,12e,14e,16e,18e,20e,22e,24e,26e,28e,34e)-2,8,12,16,21,25,29,35-octamethyl-5,32-bis(prop-1-en-2-yl)hexatriaconta-2,8,10,12,14,16,18,20,22,24,26,28,34-tridecaene-1,36-diol)

PDB for NP0329982 ((2e,8e,10e,12e,14e,16e,18e,20e,22e,24e,26e,28e,34e)-2,8,12,16,21,25,29,35-octamethyl-5,32-bis(prop-1-en-2-yl)hexatriaconta-2,8,10,12,14,16,18,20,22,24,26,28,34-tridecaene-1,36-diol)

3D PDB for NP0329982 ((2e,8e,10e,12e,14e,16e,18e,20e,22e,24e,26e,28e,34e)-2,8,12,16,21,25,29,35-octamethyl-5,32-bis(prop-1-en-2-yl)hexatriaconta-2,8,10,12,14,16,18,20,22,24,26,28,34-tridecaene-1,36-diol)

SMILES for NP0329982 ((2e,8e,10e,12e,14e,16e,18e,20e,22e,24e,26e,28e,34e)-2,8,12,16,21,25,29,35-octamethyl-5,32-bis(prop-1-en-2-yl)hexatriaconta-2,8,10,12,14,16,18,20,22,24,26,28,34-tridecaene-1,36-diol)

INCHI for NP0329982 ((2e,8e,10e,12e,14e,16e,18e,20e,22e,24e,26e,28e,34e)-2,8,12,16,21,25,29,35-octamethyl-5,32-bis(prop-1-en-2-yl)hexatriaconta-2,8,10,12,14,16,18,20,22,24,26,28,34-tridecaene-1,36-diol)

Structure for NP0329982 ((2e,8e,10e,12e,14e,16e,18e,20e,22e,24e,26e,28e,34e)-2,8,12,16,21,25,29,35-octamethyl-5,32-bis(prop-1-en-2-yl)hexatriaconta-2,8,10,12,14,16,18,20,22,24,26,28,34-tridecaene-1,36-diol)

3D Structure for NP0329982 ((2e,8e,10e,12e,14e,16e,18e,20e,22e,24e,26e,28e,34e)-2,8,12,16,21,25,29,35-octamethyl-5,32-bis(prop-1-en-2-yl)hexatriaconta-2,8,10,12,14,16,18,20,22,24,26,28,34-tridecaene-1,36-diol)