NP-MRD: Showing NP-Card for (6r,10r,14e,18e,23r,27r)-2,6,10,14,19,23,27,31-octamethyldotriaconta-14,18-diene (NP0186828)

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Record Information

Version

2.0

Created at

2022-09-04 02:48:06 UTC

Updated at

2022-09-04 02:48:07 UTC

NP-MRD ID

NP0186828

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(6r,10r,14e,18e,23r,27r)-2,6,10,14,19,23,27,31-octamethyldotriaconta-14,18-diene

Description

Lycopadiene belongs to the class of organic compounds known as carotenes. These are a type of unsaturated hydrocarbons containing eight consecutive isoprene units. They 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. Thus, lycopadiene is considered to be an isoprenoid. (6r,10r,14e,18e,23r,27r)-2,6,10,14,19,23,27,31-octamethyldotriaconta-14,18-diene was first documented in 2003 (PMID: 12828460). Based on a literature review a small amount of articles have been published on Lycopadiene (PMID: 28813599) (PMID: 27050299) (PMID: 29872136) (PMID: 15630516).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309042204482D          

 40 39  0  0  1  0            999 V2000
    4.7586    2.7474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7586    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0441    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3296    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6151    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9007    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1862    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1862    4.8099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4717    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2427    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9572    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6717    3.9849    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6717    4.8099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3862    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.3874    4.8099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.1875    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.7599    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4743    3.5724    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.4743    2.7474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1888    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.3322    2.7474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  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
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  1  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  1  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
  2 25  1  0  0  0  0
 25 26  1  0  0  0  0
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 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
M  END

     RDKit          3D

118117  0  0  0  0  0  0  0  0999 V2000
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   -5.0256   -0.4077    2.1395 C   0  0  0  0  0  0  0  0  0  0  0  0
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 21 22  1  0
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 22 24  1  0
 39113  1  0
 39114  1  0
 39115  1  0
 38112  1  0
 40116  1  0
 40117  1  0
 40118  1  0
 37110  1  0
 37111  1  0
 36108  1  0
 36109  1  0
 35106  1  0
 35107  1  0
 33102  1  6
 34103  1  0
 34104  1  0
 34105  1  0
 32100  1  0
 32101  1  0
 31 98  1  0
 31 99  1  0
 30 96  1  0
 30 97  1  0
 28 92  1  6
 29 93  1  0
 29 94  1  0
 29 95  1  0
 27 90  1  0
 27 91  1  0
 26 88  1  0
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 25 86  1  0
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  1 41  1  0
  1 42  1  0
  1 43  1  0
  3 44  1  0
  4 45  1  0
  4 46  1  0
  5 47  1  0
  5 48  1  0
  6 49  1  0
  8 50  1  0
  8 51  1  0
  8 52  1  0
  9 53  1  0
  9 54  1  0
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 11 57  1  0
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 12 59  1  6
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 13 61  1  0
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 15 65  1  0
 15 66  1  0
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 18 70  1  0
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 22 79  1  0
 23 80  1  0
 23 81  1  0
 23 82  1  0
 24 83  1  0
 24 84  1  0
 24 85  1  0
M  END


  Mrv1652309042204482D          

 40 39  0  0  1  0            999 V2000
    4.7586    2.7474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7586    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0441    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3296    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6151    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9007    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1862    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1862    4.8099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4717    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2427    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9572    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6717    3.9849    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6717    4.8099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3862    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1006    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8151    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5296    3.9849    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.5296    4.8099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2440    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9585    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6730    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3874    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1019    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3874    4.8099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4730    3.9849    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
    6.9020    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6164    3.5724    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.6164    2.7474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3309    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0454    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7599    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4743    3.5724    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.4743    2.7474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1888    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9033    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6177    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3322    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0467    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3322    2.7474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  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
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  1  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  1  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
  2 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  1  0  0  0
 28 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  1  0  0  0
 33 35  1  0  0  0  0
 35 36  1  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
M  END
> <DATABASE_ID>
NP0186828

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C)CCC[C@@H](C)CCC[C@@H](C)CCC\C(C)=C\CC\C=C(/C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C40H78/c1-33(2)19-13-23-37(7)27-17-31-39(9)29-15-25-35(5)21-11-12-22-36(6)26-16-30-40(10)32-18-28-38(8)24-14-20-34(3)4/h21-22,33-34,37-40H,11-20,23-32H2,1-10H3/b35-21+,36-22+/t37-,38-,39+,40+/m1/s1

> <INCHI_KEY>
JBDZFQFIKGPIRH-PQPPKSKMSA-N

> <FORMULA>
C40H78

> <MOLECULAR_WEIGHT>
559.064

> <EXACT_MASS>
558.610352512

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
118

> <JCHEM_AVERAGE_POLARIZABILITY>
79.00337775848358

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(6R,10R,14E,18E,23R,27R)-2,6,10,14,19,23,27,31-octamethyldotriaconta-14,18-diene

> <JCHEM_LOGP>
16.174916990666667

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0.0

> <JCHEM_REFRACTIVITY>
187.12300000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
27

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(6R,10R,14E,18E,23R,27R)-2,6,10,14,19,23,27,31-octamethyldotriaconta-14,18-diene

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 04-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-SEP-22         0                                  
HETATM    1  C   UNK     0       8.883   5.128   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       8.883   6.668   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       7.549   7.438   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       6.215   6.668   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.882   7.438   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       3.548   6.668   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.214   7.438   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.214   8.978   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.881   6.668   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -0.453   7.438   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -1.787   6.668   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -3.120   7.438   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -3.120   8.978   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -4.454   6.668   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -5.788   7.438   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -7.122   6.668   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -8.455   7.438   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -8.455   8.978   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -9.789   6.668   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0     -11.123   7.438   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0     -12.456   6.668   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0     -13.790   7.438   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0     -15.124   6.668   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0     -13.790   8.978   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      10.216   7.438   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      11.550   6.668   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      12.884   7.438   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      14.217   6.668   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      14.217   5.128   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      15.551   7.438   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      16.885   6.668   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      18.218   7.438   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      19.552   6.668   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      19.552   5.128   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      20.886   7.438   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      22.219   6.668   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      23.553   7.438   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      24.887   6.668   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      26.220   7.438   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      24.887   5.128   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   25                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22                                                            
CONECT   25    2   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                                                  
CONECT   39   38                                                            
CONECT   40   38                                                            
MASTER        0    0    0    0    0    0    0    0   40    0   78    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₄₀H₇₈

Average Mass

559.0640 Da

Monoisotopic Mass

558.61035 Da

IUPAC Name

(6R,10R,14E,18E,23R,27R)-2,6,10,14,19,23,27,31-octamethyldotriaconta-14,18-diene

Traditional Name

(6R,10R,14E,18E,23R,27R)-2,6,10,14,19,23,27,31-octamethyldotriaconta-14,18-diene

CAS Registry Number

Not Available

SMILES

CC(C)CCC[C@@H](C)CCC[C@@H](C)CCC\C(C)=C\CC\C=C(/C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C

InChI Identifier

InChI=1S/C40H78/c1-33(2)19-13-23-37(7)27-17-31-39(9)29-15-25-35(5)21-11-12-22-36(6)26-16-30-40(10)32-18-28-38(8)24-14-20-34(3)4/h21-22,33-34,37-40H,11-20,23-32H2,1-10H3/b35-21+,36-22+/t37-,38-,39+,40+/m1/s1

InChI Key

JBDZFQFIKGPIRH-PQPPKSKMSA-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 carotenes. These are a type of unsaturated hydrocarbons containing eight consecutive isoprene units. They 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.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Tetraterpenoids

Direct Parent

Carotenes

Alternative Parents

Substituents

Carotene
Branched unsaturated hydrocarbon
Alkadiene
Unsaturated aliphatic hydrocarbon
Unsaturated hydrocarbon
Olefin
Acyclic olefin
Hydrocarbon
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	16.17	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	0	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	0 Å²	ChemAxon
Rotatable Bond Count	27	ChemAxon
Refractivity	187.12 m³·mol⁻¹	ChemAxon
Polarizability	79 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

C00051364

Chemspider ID

58837190

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

13889926

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Thapa HR, Tang S, Sacchettini JC, Devarenne TP: Tetraterpene Synthase Substrate and Product Specificity in the Green Microalga Botryococcus braunii Race L. ACS Chem Biol. 2017 Sep 15;12(9):2408-2416. doi: 10.1021/acschembio.7b00457. Epub 2017 Aug 25. [PubMed:28813599 ]
Thapa HR, Naik MT, Okada S, Takada K, Molnar I, Xu Y, Devarenne TP: A squalene synthase-like enzyme initiates production of tetraterpenoid hydrocarbons in Botryococcus braunii Race L. Nat Commun. 2016 Apr 6;7:11198. doi: 10.1038/ncomms11198. [PubMed:27050299 ]
He D, Simoneit BRT, Jaffe R: Environmental factors controlling the distributions of Botryococcus braunii (A, B and L) biomarkers in a subtropical freshwater wetland. Sci Rep. 2018 Jun 5;8(1):8626. doi: 10.1038/s41598-018-26900-9. [PubMed:29872136 ]
Metzger P, Largeau C: Botryococcus braunii: a rich source for hydrocarbons and related ether lipids. Appl Microbiol Biotechnol. 2005 Feb;66(5):486-96. doi: 10.1007/s00253-004-1779-z. Epub 2004 Dec 4. [PubMed:15630516 ]
Metzger P, Rager MN, Sellier N, Largeau C: Lycopanerols I-L, four new tetraterpenoid ethers from Botryococcus braunii. J Nat Prod. 2003 Jun;66(6):772-8. doi: 10.1021/np020604b. [PubMed:12828460 ]
LOTUS database [Link]

Showing NP-Card for (6r,10r,14e,18e,23r,27r)-2,6,10,14,19,23,27,31-octamethyldotriaconta-14,18-diene (NP0186828)

MOL for NP0186828 ((6r,10r,14e,18e,23r,27r)-2,6,10,14,19,23,27,31-octamethyldotriaconta-14,18-diene)

3D MOL for NP0186828 ((6r,10r,14e,18e,23r,27r)-2,6,10,14,19,23,27,31-octamethyldotriaconta-14,18-diene)

3D SDF for NP0186828 ((6r,10r,14e,18e,23r,27r)-2,6,10,14,19,23,27,31-octamethyldotriaconta-14,18-diene)

3D-SDF for NP0186828 ((6r,10r,14e,18e,23r,27r)-2,6,10,14,19,23,27,31-octamethyldotriaconta-14,18-diene)

PDB for NP0186828 ((6r,10r,14e,18e,23r,27r)-2,6,10,14,19,23,27,31-octamethyldotriaconta-14,18-diene)

3D PDB for NP0186828 ((6r,10r,14e,18e,23r,27r)-2,6,10,14,19,23,27,31-octamethyldotriaconta-14,18-diene)

SMILES for NP0186828 ((6r,10r,14e,18e,23r,27r)-2,6,10,14,19,23,27,31-octamethyldotriaconta-14,18-diene)

INCHI for NP0186828 ((6r,10r,14e,18e,23r,27r)-2,6,10,14,19,23,27,31-octamethyldotriaconta-14,18-diene)

Structure for NP0186828 ((6r,10r,14e,18e,23r,27r)-2,6,10,14,19,23,27,31-octamethyldotriaconta-14,18-diene)

3D Structure for NP0186828 ((6r,10r,14e,18e,23r,27r)-2,6,10,14,19,23,27,31-octamethyldotriaconta-14,18-diene)