NP-MRD: Showing NP-Card for Lycopanerol D (NP0075534)

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Record Information

Version

2.0

Created at

2022-04-28 20:48:34 UTC

Updated at

2022-04-28 20:48:34 UTC

NP-MRD ID

NP0075534

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Lycopanerol D

Description

(2S,3R,6S)-6-[(2R,6R,10R)-2-{[(2R,6R,10R)-2-[(2R,5R)-5-[(2S,6R,10R)-2-hydroxy-6,10,14-trimethylpentadecan-2-yl]oxolan-2-yl]-6,10,14-trimethylpentadecan-2-yl]oxy}-6,10,14-trimethylpentadecan-2-yl]-2-methyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]oxan-3-ol belongs to the class of organic compounds known as sesquaterpenoids. These are terpenoids with at least 7 consecutive isoprene units. Lycopanerol D is found in Botryococcus braunii. Based on a literature review very few articles have been published on (2S,3R,6S)-6-[(2R,6R,10R)-2-{[(2R,6R,10R)-2-[(2R,5R)-5-[(2S,6R,10R)-2-hydroxy-6,10,14-trimethylpentadecan-2-yl]oxolan-2-yl]-6,10,14-trimethylpentadecan-2-yl]oxy}-6,10,14-trimethylpentadecan-2-yl]-2-methyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]oxan-3-ol.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652304282222482D          

 85 86  0  0  1  0            999 V2000
   -0.7145    0.6336    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1270    1.3480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1105    2.0625    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5230    1.3480    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1105    0.6336    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8102    0.1964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5386    0.5837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2382    0.1465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9667    0.5338    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9955    1.3583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6663    0.0966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3947    0.4840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.3372   -1.1650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
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  4  5  1  0  0  0  0
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  1  6  1  0  0  0  0
  6  7  1  1  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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 10 12  1  0  0  0  0
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 13 14  1  0  0  0  0
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  6 23  1  6  0  0  0
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M  END

     RDKit          3D

243244  0  0  0  0  0  0  0  0999 V2000
   -4.7344   -7.9727   -0.1426 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652304282222482D          

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 24 84  1  1  0  0  0
  1 85  1  6  0  0  0
M  END
> <DATABASE_ID>
NP0075534

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C)CCC[C@@H](C)CCC[C@@H](C)CCC[C@](C)(O)[C@H]1CC[C@@H](O1)[C@@](C)(CCC[C@H](C)CCC[C@H](C)CCCC(C)C)O[C@](C)(CCC[C@H](C)CCC[C@H](C)CCCC(C)C)[C@@H]1CC[C@@H](O)[C@](C)(CCC[C@H](C)CCC[C@H](C)CCCC(C)C)O1

> <INCHI_IDENTIFIER>
InChI=1S/C80H158O5/c1-61(2)33-21-37-65(9)41-25-45-69(13)49-29-57-77(17,82)74-55-56-75(83-74)79(19,59-31-51-71(15)47-27-43-67(11)39-23-35-63(5)6)85-80(20,60-32-52-72(16)48-28-44-68(12)40-24-36-64(7)8)76-54-53-73(81)78(18,84-76)58-30-50-70(14)46-26-42-66(10)38-22-34-62(3)4/h61-76,81-82H,21-60H2,1-20H3/t65-,66-,67-,68-,69-,70-,71-,72-,73-,74-,75-,76+,77+,78+,79-,80-/m1/s1

> <INCHI_KEY>
YDIKFVRVEKXATB-WQEGBCHVSA-N

> <FORMULA>
C80H158O5

> <MOLECULAR_WEIGHT>
1200.139

> <EXACT_MASS>
1199.210928188

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
243

> <JCHEM_AVERAGE_POLARIZABILITY>
159.65361932098625

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3R,6S)-6-[(2R,6R,10R)-2-{[(2R,6R,10R)-2-[(2R,5R)-5-[(2S,6R,10R)-2-hydroxy-6,10,14-trimethylpentadecan-2-yl]oxolan-2-yl]-6,10,14-trimethylpentadecan-2-yl]oxy}-6,10,14-trimethylpentadecan-2-yl]-2-methyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]oxan-3-ol

> <ALOGPS_LOGP>
9.70

> <JCHEM_LOGP>
27.585004375666664

> <ALOGPS_LOGS>
-8.34

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.329257487127546

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.725211122820788

> <JCHEM_PKA_STRONGEST_BASIC>
-3.211435829371255

> <JCHEM_POLAR_SURFACE_AREA>
68.15

> <JCHEM_REFRACTIVITY>
372.79809999999986

> <JCHEM_ROTATABLE_BOND_COUNT>
53

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.45e-06 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3R,6S)-6-[(2R,6R,10R)-2-{[(2R,6R,10R)-2-[(2R,5R)-5-[(2S,6R,10R)-2-hydroxy-6,10,14-trimethylpentadecan-2-yl]oxolan-2-yl]-6,10,14-trimethylpentadecan-2-yl]oxy}-6,10,14-trimethylpentadecan-2-yl]-2-methyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]oxan-3-ol

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 28-APR-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   28-APR-22         0                                  
HETATM    1  C   UNK     0      -1.334   1.183   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -2.104   2.516   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.334   3.850   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.206   3.850   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0       0.976   2.516   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0       0.206   1.183   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.512   0.367   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.872   1.090   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.178   0.273   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       5.538   0.996   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       5.592   2.536   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       6.844   0.180   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       8.204   0.903   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       9.510   0.087   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       9.456  -1.452   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       8.096  -2.175   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      10.762  -2.268   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      12.122  -1.545   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      13.427  -2.361   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      14.787  -1.638   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      16.093  -2.454   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      14.841  -0.099   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       0.260  -0.356   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       0.976   5.184   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       2.310   4.414   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       3.644   5.184   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       4.977   4.414   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       6.311   5.184   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       7.645   4.414   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       8.978   5.184   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      10.312   4.414   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      11.646   5.184   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      11.646   6.724   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      12.979   4.414   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      14.313   5.184   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      15.647   4.414   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      16.980   5.184   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      16.980   6.724   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      18.314   4.414   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       6.311   6.724   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0       1.746   6.517   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0       0.976   7.851   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       2.310   8.621   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       2.310  10.161   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       3.644  10.931   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       3.644  12.471   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       4.977  13.241   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0       4.977  14.781   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0       6.311  15.551   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0       6.311  17.091   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0       4.977  17.861   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0       7.645  17.861   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0       7.645  19.401   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0       8.978  20.171   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0       8.978  21.711   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0       7.645  22.481   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0      10.312  22.481   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0       2.310  13.241   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0       0.206   9.185   0.000  0.00  0.00           C+0
HETATM   60  O   UNK     0      -1.325   9.346   0.000  0.00  0.00           O+0
HETATM   61  C   UNK     0      -1.645  10.852   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0      -0.312  11.622   0.000  0.00  0.00           C+0
HETATM   63  C   UNK     0       0.833  10.592   0.000  0.00  0.00           C+0
HETATM   64  C   UNK     0      -3.052  11.478   0.000  0.00  0.00           C+0
HETATM   65  C   UNK     0      -4.459  12.105   0.000  0.00  0.00           C+0
HETATM   66  C   UNK     0      -4.620  13.636   0.000  0.00  0.00           C+0
HETATM   67  C   UNK     0      -6.027  14.263   0.000  0.00  0.00           C+0
HETATM   68  C   UNK     0      -6.188  15.794   0.000  0.00  0.00           C+0
HETATM   69  C   UNK     0      -4.942  16.699   0.000  0.00  0.00           C+0
HETATM   70  C   UNK     0      -7.595  16.421   0.000  0.00  0.00           C+0
HETATM   71  C   UNK     0      -7.756  17.952   0.000  0.00  0.00           C+0
HETATM   72  C   UNK     0      -9.163  18.579   0.000  0.00  0.00           C+0
HETATM   73  C   UNK     0      -9.324  20.110   0.000  0.00  0.00           C+0
HETATM   74  C   UNK     0      -8.078  21.015   0.000  0.00  0.00           C+0
HETATM   75  C   UNK     0     -10.730  20.737   0.000  0.00  0.00           C+0
HETATM   76  C   UNK     0     -10.891  22.268   0.000  0.00  0.00           C+0
HETATM   77  C   UNK     0     -12.298  22.894   0.000  0.00  0.00           C+0
HETATM   78  C   UNK     0     -12.459  24.426   0.000  0.00  0.00           C+0
HETATM   79  C   UNK     0     -13.866  25.052   0.000  0.00  0.00           C+0
HETATM   80  C   UNK     0     -11.213  25.331   0.000  0.00  0.00           C+0
HETATM   81  O   UNK     0      -2.426  12.885   0.000  0.00  0.00           O+0
HETATM   82  C   UNK     0      -3.679  10.072   0.000  0.00  0.00           C+0
HETATM   83  C   UNK     0      -0.357   7.081   0.000  0.00  0.00           C+0
HETATM   84  C   UNK     0      -0.357   5.954   0.000  0.00  0.00           C+0
HETATM   85  O   UNK     0      -2.104  -0.151   0.000  0.00  0.00           O+0
CONECT    1    2    6   85                                                  
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5   24                                                  
CONECT    5    4    6                                                       
CONECT    6    5    1    7   23                                             
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20                                                            
CONECT   23    6                                                            
CONECT   24    4   25   41   84                                             
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29   40                                                  
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36   38   39                                                  
CONECT   38   37                                                            
CONECT   39   37                                                            
CONECT   40   28                                                            
CONECT   41   24   42                                                       
CONECT   42   41   43   59   83                                             
CONECT   43   42   44                                                       
CONECT   44   43   45                                                       
CONECT   45   44   46                                                       
CONECT   46   45   47   58                                                  
CONECT   47   46   48                                                       
CONECT   48   47   49                                                       
CONECT   49   48   50                                                       
CONECT   50   49   51   52                                                  
CONECT   51   50                                                            
CONECT   52   50   53                                                       
CONECT   53   52   54                                                       
CONECT   54   53   55                                                       
CONECT   55   54   56   57                                                  
CONECT   56   55                                                            
CONECT   57   55                                                            
CONECT   58   46                                                            
CONECT   59   42   60   63                                                  
CONECT   60   59   61                                                       
CONECT   61   60   62   64                                                  
CONECT   62   61   63                                                       
CONECT   63   62   59                                                       
CONECT   64   61   65   81   82                                             
CONECT   65   64   66                                                       
CONECT   66   65   67                                                       
CONECT   67   66   68                                                       
CONECT   68   67   69   70                                                  
CONECT   69   68                                                            
CONECT   70   68   71                                                       
CONECT   71   70   72                                                       
CONECT   72   71   73                                                       
CONECT   73   72   74   75                                                  
CONECT   74   73                                                            
CONECT   75   73   76                                                       
CONECT   76   75   77                                                       
CONECT   77   76   78                                                       
CONECT   78   77   79   80                                                  
CONECT   79   78                                                            
CONECT   80   78                                                            
CONECT   81   64                                                            
CONECT   82   64                                                            
CONECT   83   42                                                            
CONECT   84   24                                                            
CONECT   85    1                                                            
MASTER        0    0    0    0    0    0    0    0   85    0  172    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₈₀H₁₅₈O₅

Average Mass

1200.1390 Da

Monoisotopic Mass

1199.21093 Da

IUPAC Name

Traditional Name

CAS Registry Number

Not Available

SMILES

CC(C)CCC[C@@H](C)CCC[C@@H](C)CCC[C@](C)(O)[C@H]1CC[C@@H](O1)[C@@](C)(CCC[C@H](C)CCC[C@H](C)CCCC(C)C)O[C@](C)(CCC[C@H](C)CCC[C@H](C)CCCC(C)C)[C@@H]1CC[C@@H](O)[C@](C)(CCC[C@H](C)CCC[C@H](C)CCCC(C)C)O1

InChI Identifier

InChI=1S/C80H158O5/c1-61(2)33-21-37-65(9)41-25-45-69(13)49-29-57-77(17,82)74-55-56-75(83-74)79(19,59-31-51-71(15)47-27-43-67(11)39-23-35-63(5)6)85-80(20,60-32-52-72(16)48-28-44-68(12)40-24-36-64(7)8)76-54-53-73(81)78(18,84-76)58-30-50-70(14)46-26-42-66(10)38-22-34-62(3)4/h61-76,81-82H,21-60H2,1-20H3/t65-,66-,67-,68-,69-,70-,71-,72-,73-,74-,75-,76+,77+,78+,79-,80-/m1/s1

InChI Key

YDIKFVRVEKXATB-WQEGBCHVSA-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, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, 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
Botryococcus braunii	Plant	KNApSAcK

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as sesquaterpenoids. These are terpenoids with at least 7 consecutive isoprene units.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Sesquaterpenoids

Direct Parent

Sesquaterpenoids

Alternative Parents

Substituents

Sesquaterpenoid
Oxane
Tetrahydrofuran
Tertiary alcohol
Secondary alcohol
Oxacycle
Organoheterocyclic compound
Ether
Dialkyl ether
Organic oxygen compound
Hydrocarbon derivative
Organooxygen compound
Alcohol
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic 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	9.7	ALOGPS
logP	27.59	ChemAxon
logS	-8.3	ALOGPS
pKa (Strongest Acidic)	13.73	ChemAxon
pKa (Strongest Basic)	-3.2	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	68.15 Å²	ChemAxon
Rotatable Bond Count	53	ChemAxon
Refractivity	372.8 m³·mol⁻¹	ChemAxon
Polarizability	159.65 Å³	ChemAxon
Number of Rings	2	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

162832727

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for Lycopanerol D (NP0075534)

MOL for NP0075534 (Lycopanerol D)

3D MOL for NP0075534 (Lycopanerol D)

3D SDF for NP0075534 (Lycopanerol D)

3D-SDF for NP0075534 (Lycopanerol D)

PDB for NP0075534 (Lycopanerol D)

3D PDB for NP0075534 (Lycopanerol D)

SMILES for NP0075534 (Lycopanerol D)

INCHI for NP0075534 (Lycopanerol D)

Structure for NP0075534 (Lycopanerol D)

3D Structure for NP0075534 (Lycopanerol D)