NP-MRD: Showing NP-Card for (3s,4e,12z,23z,27z,43z)-3-hydroxyhexatetraconta-4,12,23,27,43-pentaen-1,18,21,45-tetrayn-20-one (NP0265910)

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Record Information

Version

2.0

Created at

2022-09-08 10:04:14 UTC

Updated at

2022-09-08 10:04:14 UTC

NP-MRD ID

NP0265910

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(3s,4e,12z,23z,27z,43z)-3-hydroxyhexatetraconta-4,12,23,27,43-pentaen-1,18,21,45-tetrayn-20-one

Description

(3S,4E,12Z,23Z,27Z,43Z)-3-hydroxyhexatetraconta-4,12,23,27,43-pentaen-1,18,21,45-tetrayn-20-one belongs to the class of organic compounds known as fatty alcohols. These are aliphatic alcohols consisting of a chain of a least six carbon atoms. (3s,4e,12z,23z,27z,43z)-3-hydroxyhexatetraconta-4,12,23,27,43-pentaen-1,18,21,45-tetrayn-20-one is found in Petrosia ficiformis. Based on a literature review very few articles have been published on (3S,4E,12Z,23Z,27Z,43Z)-3-hydroxyhexatetraconta-4,12,23,27,43-pentaen-1,18,21,45-tetrayn-20-one.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309082212042D          

 48 47  0  0  1  0            999 V2000
    0.9809    9.4891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3392    8.9705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.1741    7.6369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2375    7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0074    7.5628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.0606    8.3037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   22.6674    9.5632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4373    9.2668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  3  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
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 44 45  1  0  0  0  0
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 45 47  1  0  0  0  0
 47 48  3  0  0  0  0
M  END

     RDKit          3D

114113  0  0  0  0  0  0  0  0999 V2000
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 45 44  1  0
 44 43  2  0
 43 42  1  0
 42 41  1  0
 41 40  1  0
 40 39  1  0
 39 38  1  0
 38 37  1  0
 37 36  1  0
 36 35  2  0
 35 34  1  0
 34 33  1  0
 33 32  1  0
 32 31  1  0
 31 30  1  0
 30 29  3  0
 29 27  1  0
 27 28  2  0
 27 26  1  0
 26 25  3  0
 25 24  1  0
 24 23  2  0
 23 22  1  0
 22 21  1  0
 21 20  1  0
 20 19  2  0
 19 18  1  0
 18 17  1  0
 17 16  1  0
 16 15  1  0
 15 14  1  0
 14 13  1  0
 13 12  1  0
 12 11  1  0
 11 10  1  0
 10  9  1  0
  9  8  1  0
  8  7  1  0
  7  6  1  0
  6  5  1  0
  5  4  1  0
  4  3  2  0
  3  2  1  0
  2  1  3  0
 45 47  1  0
 47 48  3  0
 46113  1  0
 45112  1  6
 44111  1  0
 43110  1  0
 42108  1  0
 42109  1  0
 41106  1  0
 41107  1  0
 40104  1  0
 40105  1  0
 39102  1  0
 39103  1  0
 38100  1  0
 38101  1  0
 37 98  1  0
 37 99  1  0
 36 97  1  0
 35 96  1  0
 34 94  1  0
 34 95  1  0
 33 92  1  0
 33 93  1  0
 32 90  1  0
 32 91  1  0
 31 88  1  0
 31 89  1  0
 24 87  1  0
 23 86  1  0
 22 84  1  0
 22 85  1  0
 21 82  1  0
 21 83  1  0
 20 81  1  0
 19 80  1  0
 18 78  1  0
 18 79  1  0
 17 76  1  0
 17 77  1  0
 16 74  1  0
 16 75  1  0
 15 72  1  0
 15 73  1  0
 14 70  1  0
 14 71  1  0
 13 68  1  0
 13 69  1  0
 12 66  1  0
 12 67  1  0
 11 64  1  0
 11 65  1  0
 10 62  1  0
 10 63  1  0
  9 60  1  0
  9 61  1  0
  8 58  1  0
  8 59  1  0
  7 56  1  0
  7 57  1  0
  6 54  1  0
  6 55  1  0
  5 52  1  0
  5 53  1  0
  4 51  1  0
  3 50  1  0
  1 49  1  0
 48114  1  0
M  END


  Mrv1652309082212042D          

 48 47  0  0  1  0            999 V2000
    0.9809    9.4891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3392    8.9705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3024    8.4519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1741    7.6369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5959    7.3406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0074    7.5628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6491    8.0814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4190    7.7851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0606    8.3037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8305    8.0074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4722    8.5260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2421    8.2296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8837    8.7482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6536    8.4519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2953    8.9705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0652    8.6741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1935    7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5519    7.3406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6802    6.5256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4502    6.2293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0918    6.7479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8617    6.4515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5033    6.9701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3750    7.7851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2467    8.6001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1184    9.4150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3484    9.7114    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7600    9.9336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4016   10.4522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0432   10.9708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8131   10.6745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9415    9.8595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7114    9.5632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8397    8.7482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6097    8.4519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2513    8.9705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0212    8.6741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6628    9.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4328    8.8964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0744    9.4150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8443    9.1187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4859    9.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2559    9.3409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8975    9.8595    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   21.7691   10.6745    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.6674    9.5632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4373    9.2668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  3  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  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  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  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
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  3  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
 29 30  3  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  0  0  0  0
 34 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
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  2  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  6  0  0  0
 45 47  1  0  0  0  0
 47 48  3  0  0  0  0
M  END
> <DATABASE_ID>
NP0265910

> <DATABASE_NAME>
NP-MRD

> <SMILES>
O[C@@H](\C=C\CCCCCC\C=C/CCCCC#CC(=O)C#C\C=C/CC\C=C/CCCCCCCCCCCCCC\C=C/C#C)C#C

> <INCHI_IDENTIFIER>
InChI=1S/C46H66O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-25-28-31-34-37-40-43-46(48)44-41-38-35-32-29-26-23-22-24-27-30-33-36-39-42-45(47)4-2/h1-2,5-6,21,23,25-26,34,37,39,42,45,47H,7-20,22,24,27-33,35-36,38H2/b6-5-,25-21-,26-23-,37-34-,42-39+/t45-/m1/s1

> <INCHI_KEY>
DNGUWFIRKIOSQK-ULHHZWBUSA-N

> <FORMULA>
C46H66O2

> <MOLECULAR_WEIGHT>
651.032

> <EXACT_MASS>
650.506281365

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
114

> <JCHEM_AVERAGE_POLARIZABILITY>
85.41612448017165

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3S,4E,12Z,23Z,27Z,43Z)-3-hydroxyhexatetraconta-4,12,23,27,43-pentaen-1,18,21,45-tetrayn-20-one

> <JCHEM_LOGP>
15.429127406999996

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.255089301197135

> <JCHEM_PKA_STRONGEST_BASIC>
-3.124623939656372

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
216.78369999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
34

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(3S,4E,12Z,23Z,27Z,43Z)-3-hydroxyhexatetraconta-4,12,23,27,43-pentaen-1,18,21,45-tetrayn-20-one

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 08-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   08-SEP-22         0                                  
HETATM    1  C   UNK     0       1.831  17.713   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.633  16.745   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.564  15.777   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.325  14.256   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.112  13.702   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.310  14.670   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       3.747  14.117   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.945  15.085   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       6.382  14.532   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       7.580  15.500   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       9.017  14.947   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      10.215  15.915   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      11.652  15.362   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      12.850  16.330   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      14.287  15.777   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      15.484  16.745   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      16.922  16.192   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      17.161  14.670   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      15.964  13.702   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      16.203  12.181   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      17.640  11.628   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      18.838  12.596   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      20.275  12.043   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      21.473  13.011   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      21.233  14.532   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      20.994  16.053   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      20.754  17.575   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      19.317  18.128   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0      21.952  18.543   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      23.150  19.511   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      24.347  20.479   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      25.785  19.926   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      26.024  18.404   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      27.461  17.851   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      27.701  16.330   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      29.138  15.777   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      30.336  16.745   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      31.773  16.192   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      32.971  17.160   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      34.408  16.607   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      35.605  17.575   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      37.043  17.022   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      38.240  17.990   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      39.678  17.436   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      40.875  18.404   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0      40.636  19.926   0.000  0.00  0.00           O+0
HETATM   47  C   UNK     0      42.312  17.851   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      43.750  17.298   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   39                                                       
CONECT   39   38   40                                                       
CONECT   40   39   41                                                       
CONECT   41   40   42                                                       
CONECT   42   41   43                                                       
CONECT   43   42   44                                                       
CONECT   44   43   45                                                       
CONECT   45   44   46   47                                                  
CONECT   46   45                                                            
CONECT   47   45   48                                                       
CONECT   48   47                                                            
MASTER        0    0    0    0    0    0    0    0   48    0   94    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₄₆H₆₆O₂

Average Mass

651.0320 Da

Monoisotopic Mass

650.50628 Da

IUPAC Name

(3S,4E,12Z,23Z,27Z,43Z)-3-hydroxyhexatetraconta-4,12,23,27,43-pentaen-1,18,21,45-tetrayn-20-one

Traditional Name

(3S,4E,12Z,23Z,27Z,43Z)-3-hydroxyhexatetraconta-4,12,23,27,43-pentaen-1,18,21,45-tetrayn-20-one

CAS Registry Number

Not Available

SMILES

O[C@@H](\C=C\CCCCCC\C=C/CCCCC#CC(=O)C#C\C=C/CC\C=C/CCCCCCCCCCCCCC\C=C/C#C)C#C

InChI Identifier

InChI=1S/C46H66O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-25-28-31-34-37-40-43-46(48)44-41-38-35-32-29-26-23-22-24-27-30-33-36-39-42-45(47)4-2/h1-2,5-6,21,23,25-26,34,37,39,42,45,47H,7-20,22,24,27-33,35-36,38H2/b6-5-,25-21-,26-23-,37-34-,42-39+/t45-/m1/s1

InChI Key

DNGUWFIRKIOSQK-ULHHZWBUSA-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
Petrosia ficiformis	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as fatty alcohols. These are aliphatic alcohols consisting of a chain of a least six carbon atoms.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty alcohols

Direct Parent

Fatty alcohols

Alternative Parents

Substituents

Fatty alcohol
Alpha,beta-unsaturated ketone
Secondary alcohol
Ketone
Acetylide
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
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	15.43	ChemAxon
pKa (Strongest Acidic)	14.26	ChemAxon
pKa (Strongest Basic)	-3.1	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	37.3 Å²	ChemAxon
Rotatable Bond Count	34	ChemAxon
Refractivity	216.78 m³·mol⁻¹	ChemAxon
Polarizability	85.42 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

163032137

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (3s,4e,12z,23z,27z,43z)-3-hydroxyhexatetraconta-4,12,23,27,43-pentaen-1,18,21,45-tetrayn-20-one (NP0265910)

MOL for NP0265910 ((3s,4e,12z,23z,27z,43z)-3-hydroxyhexatetraconta-4,12,23,27,43-pentaen-1,18,21,45-tetrayn-20-one)

3D MOL for NP0265910 ((3s,4e,12z,23z,27z,43z)-3-hydroxyhexatetraconta-4,12,23,27,43-pentaen-1,18,21,45-tetrayn-20-one)

3D SDF for NP0265910 ((3s,4e,12z,23z,27z,43z)-3-hydroxyhexatetraconta-4,12,23,27,43-pentaen-1,18,21,45-tetrayn-20-one)

3D-SDF for NP0265910 ((3s,4e,12z,23z,27z,43z)-3-hydroxyhexatetraconta-4,12,23,27,43-pentaen-1,18,21,45-tetrayn-20-one)

PDB for NP0265910 ((3s,4e,12z,23z,27z,43z)-3-hydroxyhexatetraconta-4,12,23,27,43-pentaen-1,18,21,45-tetrayn-20-one)

3D PDB for NP0265910 ((3s,4e,12z,23z,27z,43z)-3-hydroxyhexatetraconta-4,12,23,27,43-pentaen-1,18,21,45-tetrayn-20-one)

SMILES for NP0265910 ((3s,4e,12z,23z,27z,43z)-3-hydroxyhexatetraconta-4,12,23,27,43-pentaen-1,18,21,45-tetrayn-20-one)

INCHI for NP0265910 ((3s,4e,12z,23z,27z,43z)-3-hydroxyhexatetraconta-4,12,23,27,43-pentaen-1,18,21,45-tetrayn-20-one)

Structure for NP0265910 ((3s,4e,12z,23z,27z,43z)-3-hydroxyhexatetraconta-4,12,23,27,43-pentaen-1,18,21,45-tetrayn-20-one)

3D Structure for NP0265910 ((3s,4e,12z,23z,27z,43z)-3-hydroxyhexatetraconta-4,12,23,27,43-pentaen-1,18,21,45-tetrayn-20-one)