NP-MRD: Showing NP-Card for bifurcadiol (NP0027688)

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Record Information

Version

1.0

Created at

2021-06-19 19:46:31 UTC

Updated at

2021-06-29 23:53:56 UTC

NP-MRD ID

NP0027688

Secondary Accession Numbers

None

Natural Product Identification

Common Name

bifurcadiol

Provided By

JEOL Database JEOL Logo

Description

bifurcadiol is found in Bifurcaria bifurcata. It was first documented in 2004 (Culioli, G., et al.). Based on a literature review very few articles have been published on (2E,6E,10E,12R)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraene-1,12-diol.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306192121463D          

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M  END

     RDKit          3D

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M  END


  Mrv1652306192121463D          

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   -0.9404   -3.0073   -0.1050 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4758   -2.2076   -0.2369 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0754   -1.1778    1.3820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3999   -2.0965    2.0547 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9640    0.6318    1.9494 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6321   -1.0025    2.5195 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8693   -0.6807    0.7892 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2290    1.1051    1.5176 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2305    2.9479    2.6789 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8493    2.3302    2.5181 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6802    4.2018    1.0186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7997    2.7597    0.0420 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1149    4.6655    1.6710 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8195    5.0982    0.1217 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7465    5.7719    0.5827 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0787    2.2059   -1.4185 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5102    2.5645   -1.7443 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1418    4.2997   -1.8346 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0395    2.2341   -3.4236 H   0  0  0  0  0  0  0  0  0  0  0  0
  6  8  1  0  0  0  0
 15 16  1  0  0  0  0
  1  2  1  0  0  0  0
 16 17  1  0  0  0  0
  8 10  2  0  0  0  0
 17 18  1  0  0  0  0
  4  5  1  0  0  0  0
 18 20  2  0  0  0  0
 10 11  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 11 12  1  0  0  0  0
  2  3  1  0  0  0  0
  5  6  1  0  0  0  0
  8  9  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
  2  4  2  3  0  0  0
 18 19  1  0  0  0  0
 13 15  2  0  0  0  0
  6  7  1  0  0  0  0
  1 23  1  0  0  0  0
  1 24  1  0  0  0  0
  1 25  1  0  0  0  0
  4 29  1  0  0  0  0
  5 30  1  0  0  0  0
  5 31  1  0  0  0  0
  6 32  1  1  0  0  0
 10 37  1  0  0  0  0
 11 38  1  0  0  0  0
 11 39  1  0  0  0  0
 12 40  1  0  0  0  0
 12 41  1  0  0  0  0
 15 45  1  0  0  0  0
 16 46  1  0  0  0  0
 16 47  1  0  0  0  0
 17 48  1  0  0  0  0
 17 49  1  0  0  0  0
 20 53  1  0  0  0  0
 21 54  1  0  0  0  0
 21 55  1  0  0  0  0
 22 56  1  0  0  0  0
  3 26  1  0  0  0  0
  3 27  1  0  0  0  0
  3 28  1  0  0  0  0
  9 34  1  0  0  0  0
  9 35  1  0  0  0  0
  9 36  1  0  0  0  0
 14 42  1  0  0  0  0
 14 43  1  0  0  0  0
 14 44  1  0  0  0  0
 19 50  1  0  0  0  0
 19 51  1  0  0  0  0
 19 52  1  0  0  0  0
  7 33  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0027688

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC([H])([H])C(\[H])=C(/C([H])([H])[H])C([H])([H])C([H])([H])C(\[H])=C(/C([H])([H])[H])C([H])([H])C([H])([H])C(\[H])=C(/C([H])([H])[H])[C@]([H])(O[H])C([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C20H34O2/c1-16(2)12-13-20(22)19(5)11-7-10-17(3)8-6-9-18(4)14-15-21/h8,11-12,14,20-22H,6-7,9-10,13,15H2,1-5H3/b17-8+,18-14+,19-11+/t20-/m1/s1

> <INCHI_KEY>
CHBFGYKXOFQFQP-SPJNFEJNSA-N

> <FORMULA>
C20H34O2

> <MOLECULAR_WEIGHT>
306.49

> <EXACT_MASS>
306.255880335

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
56

> <JCHEM_AVERAGE_POLARIZABILITY>
37.74901236238908

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2E,6E,10E,12R)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraene-1,12-diol

> <ALOGPS_LOGP>
4.96

> <JCHEM_LOGP>
4.591000778999999

> <ALOGPS_LOGS>
-4.37

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
18.18181715330642

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.33002421872553

> <JCHEM_PKA_STRONGEST_BASIC>
-1.4070731771437721

> <JCHEM_POLAR_SURFACE_AREA>
40.46

> <JCHEM_REFRACTIVITY>
100.30279999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.32e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2E,6E,10E,12R)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraene-1,12-diol

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 56 55  0  0  0  0  0  0  0  0999 V2000
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   -1.2730   -1.8170   -5.9412 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4107   -2.7534   -6.2581 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.3751    0.5205   -3.4163 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2474   -2.4087   -1.6202 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.4055   -2.0152   -0.0959 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.1242    4.8719    0.6230 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4685    3.0480   -1.0949 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7265    3.2979   -1.9572 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3455    3.1615   -3.3195 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1885   -0.0781   -6.7957 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0040   -0.8783   -7.8492 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4703    0.1346   -6.5016 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3701   -2.2417   -6.1299 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4159   -3.6363   -5.6102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3367   -3.1018   -7.2935 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5644   -3.0160   -4.3739 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0946   -0.5974   -5.2901 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6374   -1.9961   -4.3972 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5253    0.0011   -2.9518 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1663    0.0694   -3.7673 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1791   -3.2669   -2.2956 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1511   -2.7728   -0.5940 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2544   -1.9845   -1.6997 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5989   -0.3843   -1.5322 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9404   -3.0073   -0.1050 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4758   -2.2076   -0.2369 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0754   -1.1778    1.3820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3999   -2.0965    2.0547 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9640    0.6318    1.9494 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6321   -1.0025    2.5195 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8693   -0.6807    0.7892 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2290    1.1051    1.5176 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2305    2.9479    2.6789 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8493    2.3302    2.5181 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6802    4.2018    1.0186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7997    2.7597    0.0420 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1149    4.6655    1.6710 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8195    5.0982    0.1217 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7465    5.7719    0.5827 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0787    2.2059   -1.4185 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5102    2.5645   -1.7443 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1418    4.2997   -1.8346 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0395    2.2341   -3.4236 H   0  0  0  0  0  0  0  0  0  0  0  0
  6  8  1  0
 15 16  1  0
  1  2  1  0
 16 17  1  0
  8 10  2  0
 17 18  1  0
  4  5  1  0
 18 20  2  0
 10 11  1  0
 20 21  1  0
 21 22  1  0
 11 12  1  0
  2  3  1  0
  5  6  1  0
  8  9  1  0
 12 13  1  0
 13 14  1  0
  2  4  2  3
 18 19  1  0
 13 15  2  0
  6  7  1  0
  1 23  1  0
  1 24  1  0
  1 25  1  0
  4 29  1  0
  5 30  1  0
  5 31  1  0
  6 32  1  1
 10 37  1  0
 11 38  1  0
 11 39  1  0
 12 40  1  0
 12 41  1  0
 15 45  1  0
 16 46  1  0
 16 47  1  0
 17 48  1  0
 17 49  1  0
 20 53  1  0
 21 54  1  0
 21 55  1  0
 22 56  1  0
  3 26  1  0
  3 27  1  0
  3 28  1  0
  9 34  1  0
  9 35  1  0
  9 36  1  0
 14 42  1  0
 14 43  1  0
 14 44  1  0
 19 50  1  0
 19 51  1  0
 19 52  1  0
  7 33  1  0
M  END

HEADER    PROTEIN                                 19-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-JUN-21         0                                  
HETATM    1  C   UNK     0      -1.222  -0.593  -6.815  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.273  -1.817  -5.941  0.00  0.00           C+0
HETATM    3  C   UNK     0      -2.411  -2.753  -6.258  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.411  -2.099  -4.944  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.796  -1.301  -4.506  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.588  -0.516  -3.189  0.00  0.00           C+0
HETATM    7  O   UNK     0      -0.375   0.521  -3.416  0.00  0.00           O+0
HETATM    8  C   UNK     0       0.212  -1.370  -1.979  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.247  -2.409  -1.620  0.00  0.00           C+0
HETATM   10  C   UNK     0      -0.919  -1.190  -1.260  0.00  0.00           C+0
HETATM   11  C   UNK     0      -1.406  -2.015  -0.096  0.00  0.00           C+0
HETATM   12  C   UNK     0      -1.152  -1.367   1.273  0.00  0.00           C+0
HETATM   13  C   UNK     0      -1.946  -0.100   1.551  0.00  0.00           C+0
HETATM   14  C   UNK     0      -3.430  -0.291   1.712  0.00  0.00           C+0
HETATM   15  C   UNK     0      -1.309   1.084   1.665  0.00  0.00           C+0
HETATM   16  C   UNK     0      -1.902   2.434   1.980  0.00  0.00           C+0
HETATM   17  C   UNK     0      -2.132   3.295   0.731  0.00  0.00           C+0
HETATM   18  C   UNK     0      -0.858   3.709   0.014  0.00  0.00           C+0
HETATM   19  C   UNK     0      -0.124   4.872   0.623  0.00  0.00           C+0
HETATM   20  C   UNK     0      -0.469   3.048  -1.095  0.00  0.00           C+0
HETATM   21  C   UNK     0       0.727   3.298  -1.957  0.00  0.00           C+0
HETATM   22  O   UNK     0       0.346   3.162  -3.320  0.00  0.00           O+0
HETATM   23  H   UNK     0      -2.188  -0.078  -6.796  0.00  0.00           H+0
HETATM   24  H   UNK     0      -1.004  -0.878  -7.849  0.00  0.00           H+0
HETATM   25  H   UNK     0      -0.470   0.135  -6.502  0.00  0.00           H+0
HETATM   26  H   UNK     0      -3.370  -2.242  -6.130  0.00  0.00           H+0
HETATM   27  H   UNK     0      -2.416  -3.636  -5.610  0.00  0.00           H+0
HETATM   28  H   UNK     0      -2.337  -3.102  -7.293  0.00  0.00           H+0
HETATM   29  H   UNK     0      -0.564  -3.016  -4.374  0.00  0.00           H+0
HETATM   30  H   UNK     0       1.095  -0.597  -5.290  0.00  0.00           H+0
HETATM   31  H   UNK     0       1.637  -1.996  -4.397  0.00  0.00           H+0
HETATM   32  H   UNK     0       1.525   0.001  -2.952  0.00  0.00           H+0
HETATM   33  H   UNK     0      -1.166   0.069  -3.767  0.00  0.00           H+0
HETATM   34  H   UNK     0       1.179  -3.267  -2.296  0.00  0.00           H+0
HETATM   35  H   UNK     0       1.151  -2.773  -0.594  0.00  0.00           H+0
HETATM   36  H   UNK     0       2.254  -1.984  -1.700  0.00  0.00           H+0
HETATM   37  H   UNK     0      -1.599  -0.384  -1.532  0.00  0.00           H+0
HETATM   38  H   UNK     0      -0.940  -3.007  -0.105  0.00  0.00           H+0
HETATM   39  H   UNK     0      -2.476  -2.208  -0.237  0.00  0.00           H+0
HETATM   40  H   UNK     0      -0.075  -1.178   1.382  0.00  0.00           H+0
HETATM   41  H   UNK     0      -1.400  -2.096   2.055  0.00  0.00           H+0
HETATM   42  H   UNK     0      -3.964   0.632   1.949  0.00  0.00           H+0
HETATM   43  H   UNK     0      -3.632  -1.002   2.519  0.00  0.00           H+0
HETATM   44  H   UNK     0      -3.869  -0.681   0.789  0.00  0.00           H+0
HETATM   45  H   UNK     0      -0.229   1.105   1.518  0.00  0.00           H+0
HETATM   46  H   UNK     0      -1.230   2.948   2.679  0.00  0.00           H+0
HETATM   47  H   UNK     0      -2.849   2.330   2.518  0.00  0.00           H+0
HETATM   48  H   UNK     0      -2.680   4.202   1.019  0.00  0.00           H+0
HETATM   49  H   UNK     0      -2.800   2.760   0.042  0.00  0.00           H+0
HETATM   50  H   UNK     0       0.115   4.665   1.671  0.00  0.00           H+0
HETATM   51  H   UNK     0       0.820   5.098   0.122  0.00  0.00           H+0
HETATM   52  H   UNK     0      -0.747   5.772   0.583  0.00  0.00           H+0
HETATM   53  H   UNK     0      -1.079   2.206  -1.419  0.00  0.00           H+0
HETATM   54  H   UNK     0       1.510   2.564  -1.744  0.00  0.00           H+0
HETATM   55  H   UNK     0       1.142   4.300  -1.835  0.00  0.00           H+0
HETATM   56  H   UNK     0       0.040   2.234  -3.424  0.00  0.00           H+0
CONECT    1    2   23   24   25                                             
CONECT    2    1    3    4                                                  
CONECT    3    2   26   27   28                                             
CONECT    4    5    2   29                                                  
CONECT    5    4    6   30   31                                             
CONECT    6    8    5    7   32                                             
CONECT    7    6   33                                                       
CONECT    8    6   10    9                                                  
CONECT    9    8   34   35   36                                             
CONECT   10    8   11   37                                                  
CONECT   11   10   12   38   39                                             
CONECT   12   11   13   40   41                                             
CONECT   13   12   14   15                                                  
CONECT   14   13   42   43   44                                             
CONECT   15   16   13   45                                                  
CONECT   16   15   17   46   47                                             
CONECT   17   16   18   48   49                                             
CONECT   18   17   20   19                                                  
CONECT   19   18   50   51   52                                             
CONECT   20   18   21   53                                                  
CONECT   21   20   22   54   55                                             
CONECT   22   21   56                                                       
CONECT   23    1                                                            
CONECT   24    1                                                            
CONECT   25    1                                                            
CONECT   26    3                                                            
CONECT   27    3                                                            
CONECT   28    3                                                            
CONECT   29    4                                                            
CONECT   30    5                                                            
CONECT   31    5                                                            
CONECT   32    6                                                            
CONECT   33    7                                                            
CONECT   34    9                                                            
CONECT   35    9                                                            
CONECT   36    9                                                            
CONECT   37   10                                                            
CONECT   38   11                                                            
CONECT   39   11                                                            
CONECT   40   12                                                            
CONECT   41   12                                                            
CONECT   42   14                                                            
CONECT   43   14                                                            
CONECT   44   14                                                            
CONECT   45   15                                                            
CONECT   46   16                                                            
CONECT   47   16                                                            
CONECT   48   17                                                            
CONECT   49   17                                                            
CONECT   50   19                                                            
CONECT   51   19                                                            
CONECT   52   19                                                            
CONECT   53   20                                                            
CONECT   54   21                                                            
CONECT   55   21                                                            
CONECT   56   22                                                            
MASTER        0    0    0    0    0    0    0    0   56    0  110    0
END

RDKit          3D

56 55  0  0  0  0  0  0  0  0999 V2000
   -1.2219   -0.5931   -6.8149 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2730   -1.8170   -5.9412 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4107   -2.7534   -6.2581 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4110   -2.0992   -4.9444 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7959   -1.3008   -4.5060 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5878   -0.5163   -3.1893 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3751    0.5205   -3.4163 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2121   -1.3696   -1.9786 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2474   -2.4087   -1.6202 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9187   -1.1902   -1.2605 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4055   -2.0152   -0.0959 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1517   -1.3666    1.2728 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9458   -0.0996    1.5509 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4300   -0.2908    1.7123 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3094    1.0838    1.6654 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9016    2.4336    1.9800 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1321    3.2953    0.7305 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8577    3.7095    0.0137 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1242    4.8719    0.6230 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4685    3.0480   -1.0949 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7265    3.2979   -1.9572 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3455    3.1615   -3.3195 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1885   -0.0781   -6.7957 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0040   -0.8783   -7.8492 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4703    0.1346   -6.5016 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3701   -2.2417   -6.1299 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4159   -3.6363   -5.6102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3367   -3.1018   -7.2935 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5644   -3.0160   -4.3739 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0946   -0.5974   -5.2901 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6374   -1.9961   -4.3972 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5253    0.0011   -2.9518 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1663    0.0694   -3.7673 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1791   -3.2669   -2.2956 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1511   -2.7728   -0.5940 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2544   -1.9845   -1.6997 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5989   -0.3843   -1.5322 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9404   -3.0073   -0.1050 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4758   -2.2076   -0.2369 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0754   -1.1778    1.3820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3999   -2.0965    2.0547 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9640    0.6318    1.9494 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6321   -1.0025    2.5195 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8693   -0.6807    0.7892 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2290    1.1051    1.5176 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2305    2.9479    2.6789 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8493    2.3302    2.5181 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6802    4.2018    1.0186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7997    2.7597    0.0420 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1149    4.6655    1.6710 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8195    5.0982    0.1217 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7465    5.7719    0.5827 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0787    2.2059   -1.4185 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5102    2.5645   -1.7443 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1418    4.2997   -1.8346 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0395    2.2341   -3.4236 H   0  0  0  0  0  0  0  0  0  0  0  0
  6  8  1  0
 15 16  1  0
  1  2  1  0
 16 17  1  0
  8 10  2  0
 17 18  1  0
  4  5  1  0
 18 20  2  0
 10 11  1  0
 20 21  1  0
 21 22  1  0
 11 12  1  0
  2  3  1  0
  5  6  1  0
  8  9  1  0
 12 13  1  0
 13 14  1  0
  2  4  2  3
 18 19  1  0
 13 15  2  0
  6  7  1  0
  1 23  1  0
  1 24  1  0
  1 25  1  0
  4 29  1  0
  5 30  1  0
  5 31  1  0
  6 32  1  1
 10 37  1  0
 11 38  1  0
 11 39  1  0
 12 40  1  0
 12 41  1  0
 15 45  1  0
 16 46  1  0
 16 47  1  0
 17 48  1  0
 17 49  1  0
 20 53  1  0
 21 54  1  0
 21 55  1  0
 22 56  1  0
  3 26  1  0
  3 27  1  0
  3 28  1  0
  9 34  1  0
  9 35  1  0
  9 36  1  0
 14 42  1  0
 14 43  1  0
 14 44  1  0
 19 50  1  0
 19 51  1  0
 19 52  1  0
  7 33  1  0
M  END

View in JSmol View DFT Assignments 3D Conformers

Synonyms

Not Available

Chemical Formula

C₂₀H₃₄O₂

Average Mass

306.4900 Da

Monoisotopic Mass

306.25588 Da

IUPAC Name

(2E,6E,10E,12R)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraene-1,12-diol

Traditional Name

(2E,6E,10E,12R)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraene-1,12-diol

CAS Registry Number

Not Available

SMILES

[H]OC([H])([H])C(\[H])=C(/C([H])([H])[H])C([H])([H])C([H])([H])C(\[H])=C(/C([H])([H])[H])C([H])([H])C([H])([H])C(\[H])=C(/C([H])([H])[H])[C@]([H])(O[H])C([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])[H]

InChI Identifier

InChI=1S/C20H34O2/c1-16(2)12-13-20(22)19(5)11-7-10-17(3)8-6-9-18(4)14-15-21/h8,11-12,14,20-22H,6-7,9-10,13,15H2,1-5H3/b17-8+,18-14+,19-11+/t20-/m1/s1

InChI Key

CHBFGYKXOFQFQP-SPJNFEJNSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 125 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 150 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 175 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 225 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 250 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, chcl3, 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
Bifurcaria bifurcata	JEOL database	Culioli, G., et al, Phytochemistry 65, 2063 (2004)

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as acyclic diterpenoids. These are diterpenoids (compounds made of four consecutive isoprene units) that do not contain a cycle.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Diterpenoids

Direct Parent

Acyclic diterpenoids

Alternative Parents

Substituents

Acyclic diterpenoid
Long chain fatty alcohol
Fatty alcohol
Fatty acyl
Secondary alcohol
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	4.96	ALOGPS
logP	4.59	ChemAxon
logS	-4.4	ALOGPS
pKa (Strongest Acidic)	16.33	ChemAxon
pKa (Strongest Basic)	-1.4	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	10	ChemAxon
Refractivity	100.3 m³·mol⁻¹	ChemAxon
Polarizability	37.75 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	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

10480467

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

21777913

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Culioli, G., et al. (2004). Culioli, G., et al, Phytochemistry 65, 2063 (2004). Phytochem..

Showing NP-Card for bifurcadiol (NP0027688)

MOL for NP0027688 ( bifurcadiol)

3D MOL for NP0027688 ( bifurcadiol)

3D SDF for NP0027688 ( bifurcadiol)

3D-SDF for NP0027688 ( bifurcadiol)

PDB for NP0027688 ( bifurcadiol)

3D PDB for NP0027688 ( bifurcadiol)

SMILES for NP0027688 ( bifurcadiol)

INCHI for NP0027688 ( bifurcadiol)

Structure for NP0027688 ( bifurcadiol)

3D Structure for NP0027688 ( bifurcadiol)