NP-MRD: Showing NP-Card for (2e,6e,10e,14e,19s,23s,27s,31s)-3,7,11,15,19,23,27,31,35-nonamethylhexatriaconta-2,6,10,14,34-pentaene-1,19,23,27,31-pentol (NP0186285)

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Record Information

Version

2.0

Created at

2022-09-04 02:04:51 UTC

Updated at

2022-09-04 02:04:51 UTC

NP-MRD ID

NP0186285

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(2e,6e,10e,14e,19s,23s,27s,31s)-3,7,11,15,19,23,27,31,35-nonamethylhexatriaconta-2,6,10,14,34-pentaene-1,19,23,27,31-pentol

Description

(2E,6E,10E,14E,19S,23S,27S,31S)-3,7,11,15,19,23,27,31,35-nonamethylhexatriaconta-2,6,10,14,34-pentaene-1,19,23,27,31-pentol belongs to the class of organic compounds known as polyprenols. These are prenols with more than 4 consecutive isoprene units. Based on a literature review very few articles have been published on (2E,6E,10E,14E,19S,23S,27S,31S)-3,7,11,15,19,23,27,31,35-nonamethylhexatriaconta-2,6,10,14,34-pentaene-1,19,23,27,31-pentol.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309042204042D          

 50 49  0  0  1  0            999 V2000
   21.0375   12.1460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6250   11.4315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.0375   10.7171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8000   11.4315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3875   10.7171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5625   10.7171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1500   10.0026    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   17.4355   10.4151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8645    9.5901    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.7375    9.2881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9125    9.2881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5000    8.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6750    8.5737    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.6750    9.3987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.8500    8.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.7250    5.7158    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.7250    6.5408    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
    5.7750    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.9500    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4750    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  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  6  0  0  0
  7  9  1  6  0  0  0
  7 10  1  0  0  0  0
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 31 32  1  0  0  0  0
 31 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 36 38  2  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
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 41 43  2  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 46 48  2  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
M  END

     RDKit          3D

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    9.7964   -3.3029   -0.6920 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3360   -3.0632    0.3527 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2943   -4.2978   -0.9109 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2200   -0.2834   -2.2065 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1484    0.2937    0.0427 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8375   -1.4015    0.1515 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4057    0.7783   -1.9179 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1048   -0.8451   -2.0407 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.6890   -0.4937    0.1889 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2437   -1.3983    0.6602 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5195    0.1441    1.4780 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8541    2.3162   -1.3624 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.3035    2.5083   -0.5793 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.9675    1.4426    0.7875 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9640    4.3211    0.3172 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3309    3.3192    1.6476 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.0036    5.2004    1.1210 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.5323    3.4968    1.1805 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.5212    4.0625   -0.1431 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.5417    3.6096    3.5503 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.3485    5.1461    4.4798 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.8519    3.4329    4.6315 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.4583    3.8848    3.3921 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  2  3
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  6
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  1
 13 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 19 21  1  1
 19 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 25 27  1  6
 25 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 31 33  2  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 36 38  2  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 41 43  2  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 46 48  2  0
 48 49  1  0
 49 50  1  0
  1 51  1  0
  1 52  1  0
  1 53  1  0
  3 54  1  0
  3 55  1  0
  3 56  1  0
  4 57  1  0
  5 58  1  0
  5 59  1  0
  6 60  1  0
  6 61  1  0
  8 62  1  0
  8 63  1  0
  8 64  1  0
  9 65  1  0
 10 66  1  0
 10 67  1  0
 11 68  1  0
 11 69  1  0
 12 70  1  0
 12 71  1  0
 14 72  1  0
 14 73  1  0
 14 74  1  0
 15 75  1  0
 16 76  1  0
 16 77  1  0
 17 78  1  0
 17 79  1  0
 18 80  1  0
 18 81  1  0
 20 82  1  0
 20 83  1  0
 20 84  1  0
 21 85  1  0
 22 86  1  0
 22 87  1  0
 23 88  1  0
 23 89  1  0
 24 90  1  0
 24 91  1  0
 26 92  1  0
 26 93  1  0
 26 94  1  0
 27 95  1  0
 28 96  1  0
 28 97  1  0
 29 98  1  0
 29 99  1  0
 30100  1  0
 30101  1  0
 32102  1  0
 32103  1  0
 32104  1  0
 33105  1  0
 34106  1  0
 34107  1  0
 35108  1  0
 35109  1  0
 37110  1  0
 37111  1  0
 37112  1  0
 38113  1  0
 39114  1  0
 39115  1  0
 40116  1  0
 40117  1  0
 42118  1  0
 42119  1  0
 42120  1  0
 43121  1  0
 44122  1  0
 44123  1  0
 45124  1  0
 45125  1  0
 47126  1  0
 47127  1  0
 47128  1  0
 48129  1  0
 49130  1  0
 49131  1  0
 50132  1  0
M  END


  Mrv1652309042204042D          

 50 49  0  0  1  0            999 V2000
   21.0375   12.1460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6250   11.4315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.0375   10.7171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8000   11.4315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3875   10.7171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5625   10.7171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1500   10.0026    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   17.4355   10.4151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8645    9.5901    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.7375    9.2881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9125    9.2881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5000    8.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6750    8.5737    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.6750    9.3987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6750    7.7487    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.8500    8.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4375    7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6125    7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2000    7.1447    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.4855    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9145    6.7322    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.7875    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9625    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5500    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7250    5.7158    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.7250    6.5408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7250    4.8908    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9000    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4875    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6625    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2500    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6625    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4250    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0125    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1875    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7750    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1875    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9500    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5375    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3000    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  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  6  0  0  0
  7  9  1  6  0  0  0
  7 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  6  0  0  0
 13 15  1  6  0  0  0
 13 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  1  6  0  0  0
 19 21  1  6  0  0  0
 19 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  6  0  0  0
 25 27  1  6  0  0  0
 25 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 36 38  2  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
 41 43  2  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 46 48  2  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0186285

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C)=CCC[C@@](C)(O)CCC[C@@](C)(O)CCC[C@@](C)(O)CCC[C@@](C)(O)CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CO

> <INCHI_IDENTIFIER>
InChI=1S/C45H82O5/c1-37(2)19-14-28-42(7,47)30-16-32-44(9,49)34-18-35-45(10,50)33-17-31-43(8,48)29-15-26-40(5)24-12-22-38(3)20-11-21-39(4)23-13-25-41(6)27-36-46/h19-20,23-24,27,46-50H,11-18,21-22,25-26,28-36H2,1-10H3/b38-20+,39-23+,40-24+,41-27+/t42-,43+,44-,45+/m1/s1

> <INCHI_KEY>
DVYSZUSSOIXHOF-CVNLZCASSA-N

> <FORMULA>
C45H82O5

> <MOLECULAR_WEIGHT>
703.146

> <EXACT_MASS>
702.61622574

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
132

> <JCHEM_AVERAGE_POLARIZABILITY>
91.78843464216762

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2E,6E,10E,14E,19S,23S,27S,31S)-3,7,11,15,19,23,27,31,35-nonamethylhexatriaconta-2,6,10,14,34-pentaene-1,19,23,27,31-pentol

> <JCHEM_LOGP>
10.170057326333332

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
19.302362233146667

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.33002421872553

> <JCHEM_PKA_STRONGEST_BASIC>
-0.2961239199852449

> <JCHEM_POLAR_SURFACE_AREA>
101.15

> <JCHEM_REFRACTIVITY>
221.43670000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
29

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(2E,6E,10E,14E,19S,23S,27S,31S)-3,7,11,15,19,23,27,31,35-nonamethylhexatriaconta-2,6,10,14,34-pentaene-1,19,23,27,31-pentol

> <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      39.270  22.673   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      38.500  21.339   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      39.270  20.005   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      36.960  21.339   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      36.190  20.005   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      34.650  20.005   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      33.880  18.672   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      32.546  19.442   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      35.214  17.902   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0      33.110  17.338   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      31.570  17.338   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      30.800  16.004   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      29.260  16.004   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      29.260  17.544   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      29.260  14.464   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0      27.720  16.004   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      26.950  14.670   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      25.410  14.670   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      24.640  13.337   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      23.306  14.107   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      25.974  12.567   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0      23.870  12.003   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      22.330  12.003   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      21.560  10.669   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      20.020  10.669   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      20.020  12.209   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      20.020   9.129   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0      18.480  10.669   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      17.710   9.336   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      16.170   9.336   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      15.400   8.002   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      16.170   6.668   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      13.860   8.002   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      13.090   6.668   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      11.550   6.668   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      10.780   5.335   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      11.550   4.001   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       9.240   5.335   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       8.470   4.001   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       6.930   4.001   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       6.160   2.667   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       6.930   1.334   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       4.620   2.667   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       3.850   1.334   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       2.310   1.334   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       1.540   0.000   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       2.310  -1.334   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      -0.770  -1.334   0.000  0.00  0.00           C+0
HETATM   50  O   UNK     0       0.000  -2.667   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8    9   10                                             
CONECT    8    7                                                            
CONECT    9    7                                                            
CONECT   10    7   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14   15   16                                             
CONECT   14   13                                                            
CONECT   15   13                                                            
CONECT   16   13   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20   21   22                                             
CONECT   20   19                                                            
CONECT   21   19                                                            
CONECT   22   19   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26   27   28                                             
CONECT   26   25                                                            
CONECT   27   25                                                            
CONECT   28   25   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35   37   38                                                  
CONECT   37   36                                                            
CONECT   38   36   39                                                       
CONECT   39   38   40                                                       
CONECT   40   39   41                                                       
CONECT   41   40   42   43                                                  
CONECT   42   41                                                            
CONECT   43   41   44                                                       
CONECT   44   43   45                                                       
CONECT   45   44   46                                                       
CONECT   46   45   47   48                                                  
CONECT   47   46                                                            
CONECT   48   46   49                                                       
CONECT   49   48   50                                                       
CONECT   50   49                                                            
MASTER        0    0    0    0    0    0    0    0   50    0   98    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₄₅H₈₂O₅

Average Mass

703.1460 Da

Monoisotopic Mass

702.61623 Da

IUPAC Name

(2E,6E,10E,14E,19S,23S,27S,31S)-3,7,11,15,19,23,27,31,35-nonamethylhexatriaconta-2,6,10,14,34-pentaene-1,19,23,27,31-pentol

Traditional Name

(2E,6E,10E,14E,19S,23S,27S,31S)-3,7,11,15,19,23,27,31,35-nonamethylhexatriaconta-2,6,10,14,34-pentaene-1,19,23,27,31-pentol

CAS Registry Number

Not Available

SMILES

CC(C)=CCC[C@@](C)(O)CCC[C@@](C)(O)CCC[C@@](C)(O)CCC[C@@](C)(O)CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CO

InChI Identifier

InChI=1S/C45H82O5/c1-37(2)19-14-28-42(7,47)30-16-32-44(9,49)34-18-35-45(10,50)33-17-31-43(8,48)29-15-26-40(5)24-12-22-38(3)20-11-21-39(4)23-13-25-41(6)27-36-46/h19-20,23-24,27,46-50H,11-18,21-22,25-26,28-36H2,1-10H3/b38-20+,39-23+,40-24+,41-27+/t42-,43+,44-,45+/m1/s1

InChI Key

DVYSZUSSOIXHOF-CVNLZCASSA-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 polyprenols. These are prenols with more than 4 consecutive isoprene units.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Polyprenols

Direct Parent

Polyprenols

Alternative Parents

Substituents

Polyterpenoid
Polyprenol skeleton
Fatty alcohol
Fatty acyl
Tertiary alcohol
Polyol
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	10.17	ChemAxon
pKa (Strongest Acidic)	16.33	ChemAxon
pKa (Strongest Basic)	-0.3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	101.15 Å²	ChemAxon
Rotatable Bond Count	29	ChemAxon
Refractivity	221.44 m³·mol⁻¹	ChemAxon
Polarizability	91.79 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

Not Available

Chemspider ID

9460482

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

11285491

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (2e,6e,10e,14e,19s,23s,27s,31s)-3,7,11,15,19,23,27,31,35-nonamethylhexatriaconta-2,6,10,14,34-pentaene-1,19,23,27,31-pentol (NP0186285)

MOL for NP0186285 ((2e,6e,10e,14e,19s,23s,27s,31s)-3,7,11,15,19,23,27,31,35-nonamethylhexatriaconta-2,6,10,14,34-pentaene-1,19,23,27,31-pentol)

3D MOL for NP0186285 ((2e,6e,10e,14e,19s,23s,27s,31s)-3,7,11,15,19,23,27,31,35-nonamethylhexatriaconta-2,6,10,14,34-pentaene-1,19,23,27,31-pentol)

3D SDF for NP0186285 ((2e,6e,10e,14e,19s,23s,27s,31s)-3,7,11,15,19,23,27,31,35-nonamethylhexatriaconta-2,6,10,14,34-pentaene-1,19,23,27,31-pentol)

3D-SDF for NP0186285 ((2e,6e,10e,14e,19s,23s,27s,31s)-3,7,11,15,19,23,27,31,35-nonamethylhexatriaconta-2,6,10,14,34-pentaene-1,19,23,27,31-pentol)

PDB for NP0186285 ((2e,6e,10e,14e,19s,23s,27s,31s)-3,7,11,15,19,23,27,31,35-nonamethylhexatriaconta-2,6,10,14,34-pentaene-1,19,23,27,31-pentol)

3D PDB for NP0186285 ((2e,6e,10e,14e,19s,23s,27s,31s)-3,7,11,15,19,23,27,31,35-nonamethylhexatriaconta-2,6,10,14,34-pentaene-1,19,23,27,31-pentol)

SMILES for NP0186285 ((2e,6e,10e,14e,19s,23s,27s,31s)-3,7,11,15,19,23,27,31,35-nonamethylhexatriaconta-2,6,10,14,34-pentaene-1,19,23,27,31-pentol)

INCHI for NP0186285 ((2e,6e,10e,14e,19s,23s,27s,31s)-3,7,11,15,19,23,27,31,35-nonamethylhexatriaconta-2,6,10,14,34-pentaene-1,19,23,27,31-pentol)

Structure for NP0186285 ((2e,6e,10e,14e,19s,23s,27s,31s)-3,7,11,15,19,23,27,31,35-nonamethylhexatriaconta-2,6,10,14,34-pentaene-1,19,23,27,31-pentol)

3D Structure for NP0186285 ((2e,6e,10e,14e,19s,23s,27s,31s)-3,7,11,15,19,23,27,31,35-nonamethylhexatriaconta-2,6,10,14,34-pentaene-1,19,23,27,31-pentol)