NP-MRD: Showing NP-Card for eucalyptal C (NP0038894)

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Record Information

Version

2.0

Created at

2021-06-20 21:27:56 UTC

Updated at

2021-06-30 00:11:55 UTC

NP-MRD ID

NP0038894

Secondary Accession Numbers

None

Natural Product Identification

Common Name

eucalyptal C

Provided By

JEOL Database JEOL Logo

Description

Eucalyptal C is a secondary metabolite. Secondary metabolites are metabolically or physiologically non-essential metabolites that may serve a role as defense or signalling molecules. In some cases they are simply molecules that arise from the incomplete metabolism of other secondary metabolites. eucalyptal C is found in Eucalyptus globulus. eucalyptal C was first documented in 2007 (Yin, S., et al.). Based on a literature review a small amount of articles have been published on eucalyptal C.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306202123273D          

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M  END

     RDKit          3D

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M  END


  Mrv1652306202123273D          

 70 73  0  0  0  0            999 V2000
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    3.5887   -1.0248    3.4996 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.9693   -1.0445    2.4304 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.2230    1.6289    1.7089 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3151    0.5759    4.1014 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3021   -1.2882    2.7116 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
NP0038894

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C(C([H])=O)C2=C(C(O[H])=C1C([H])=O)[C@@]([H])(C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])[C@@]1(C([H])([H])[H])C([H])([H])C([H])([H])[C@@]3(O[H])C(=C([H])[H])C([H])([H])C([H])([H])C(=C(C([H])([H])[H])C([H])([H])[H])[C@@]3([H])[C@]1([H])O2

> <INCHI_IDENTIFIER>
InChI=1S/C28H36O6/c1-14(2)11-20-21-24(32)18(12-29)23(31)19(13-30)25(21)34-26-22-17(15(3)4)8-7-16(5)28(22,33)10-9-27(20,26)6/h12-14,20,22,26,31-33H,5,7-11H2,1-4,6H3/t20-,22+,26+,27-,28-/m1/s1

> <INCHI_KEY>
LLCSUGKJCVVJBS-LQEBHLGXSA-N

> <FORMULA>
C28H36O6

> <MOLECULAR_WEIGHT>
468.59

> <EXACT_MASS>
468.251188879

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
70

> <JCHEM_AVERAGE_POLARIZABILITY>
51.565661196211984

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(5aS,5bS,9aS,11aR,12S)-1,3,9a-trihydroxy-11a-methyl-9-methylidene-12-(2-methylpropyl)-6-(propan-2-ylidene)-5b,6,7,8,9,9a,10,11,11a,12-decahydro-5aH-5-oxatetraphene-2,4-dicarbaldehyde

> <ALOGPS_LOGP>
4.31

> <JCHEM_LOGP>
6.662398297666668

> <ALOGPS_LOGS>
-4.23

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.374062813545766

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.872223848608706

> <JCHEM_PKA_STRONGEST_BASIC>
-3.295981884749854

> <JCHEM_POLAR_SURFACE_AREA>
104.06

> <JCHEM_REFRACTIVITY>
132.92909999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.75e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(5aS,5bS,9aS,11aR,12S)-1,3,9a-trihydroxy-11a-methyl-9-methylidene-12-(2-methylpropyl)-6-(propan-2-ylidene)-5b,7,8,10,11,12-hexahydro-5aH-5-oxatetraphene-2,4-dicarbaldehyde

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 70 73  0  0  0  0  0  0  0  0999 V2000
    0.5390    4.8704    3.1725 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4870    4.6014    2.3445 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.0025    2.4055   -0.8378 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2474    4.4858   -2.0059 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7008    2.6606    1.1825 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -0.8282    0.9427   -0.2713 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0123   -0.0833   -0.6018 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0780   -0.5702   -1.9184 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.0876   -0.3224   -4.0287 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.3313   -3.4688   -1.8302 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.8679   -0.6939    0.3282 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9810   -0.1732    1.7639 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3498    0.5608    1.9196 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0322    0.3860    3.2977 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5887   -1.0248    3.4996 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1670    1.4049    3.4425 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.3771    2.2435    0.7478 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.8840   -3.1757    0.4222 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.3151    0.5759    4.1014 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3021   -1.2882    2.7116 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1094   -1.1008    4.4605 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7913   -1.7730    3.5059 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6528    1.3115    4.4196 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7837    2.4276    3.3595 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9298    1.2634    2.6693 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6585   -0.9297    1.4442 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.4286    0.2311    2.5086 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8092    2.0812    3.3876 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0362    0.8295    4.2772 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0713    3.0421    4.6071 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1832    1.9376    3.8872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1005    4.5320    2.0349 H   0  0  0  0  0  0  0  0  0  0  0  0
 23 12  2  0
 26 27  1  0
 21 18  2  0
 25 26  1  0
 33  2  1  0
  9  5  1  0
  5  4  1  0
  4  3  1  0
  3  2  1  0
 23 24  1  0
  5  6  2  3
 12 11  1  0
  2  1  2  3
  6  7  1  0
 29 24  1  0
  6  8  1  0
 29 10  1  0
 33 34  1  1
 18 16  1  0
 29 30  1  1
 26 28  1  0
  9 47  1  1
 16 13  2  0
 18 19  1  0
 13 12  1  0
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 10  9  1  0
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 34 70  1  0
 30 63  1  0
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 30 65  1  0
 17 50  1  0
 22 52  1  0
M  END

HEADER    PROTEIN                                 20-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   20-JUN-21         0                                  
HETATM    1  C   UNK     0       0.539   4.870   3.172  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.487   4.601   2.345  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.706   5.482   1.129  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.823   4.655  -0.151  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.916   3.603  -0.034  0.00  0.00           C+0
HETATM    6  C   UNK     0      -2.970   3.510  -0.886  0.00  0.00           C+0
HETATM    7  C   UNK     0      -4.003   2.406  -0.838  0.00  0.00           C+0
HETATM    8  C   UNK     0      -3.247   4.486  -2.006  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.701   2.661   1.183  0.00  0.00           C+0
HETATM   10  C   UNK     0      -0.533   1.662   0.936  0.00  0.00           C+0
HETATM   11  O   UNK     0      -0.828   0.943  -0.271  0.00  0.00           O+0
HETATM   12  C   UNK     0       0.012  -0.083  -0.602  0.00  0.00           C+0
HETATM   13  C   UNK     0      -0.078  -0.570  -1.918  0.00  0.00           C+0
HETATM   14  C   UNK     0      -0.991   0.093  -2.875  0.00  0.00           C+0
HETATM   15  O   UNK     0      -1.088  -0.322  -4.029  0.00  0.00           O+0
HETATM   16  C   UNK     0       0.689  -1.673  -2.323  0.00  0.00           C+0
HETATM   17  O   UNK     0       0.628  -2.168  -3.603  0.00  0.00           O+0
HETATM   18  C   UNK     0       1.535  -2.299  -1.406  0.00  0.00           C+0
HETATM   19  C   UNK     0       2.331  -3.469  -1.830  0.00  0.00           C+0
HETATM   20  O   UNK     0       3.079  -4.034  -1.035  0.00  0.00           O+0
HETATM   21  C   UNK     0       1.615  -1.813  -0.090  0.00  0.00           C+0
HETATM   22  O   UNK     0       2.419  -2.417   0.846  0.00  0.00           O+0
HETATM   23  C   UNK     0       0.868  -0.694   0.328  0.00  0.00           C+0
HETATM   24  C   UNK     0       0.981  -0.173   1.764  0.00  0.00           C+0
HETATM   25  C   UNK     0       2.350   0.561   1.920  0.00  0.00           C+0
HETATM   26  C   UNK     0       3.032   0.386   3.298  0.00  0.00           C+0
HETATM   27  C   UNK     0       3.589  -1.025   3.500  0.00  0.00           C+0
HETATM   28  C   UNK     0       4.167   1.405   3.442  0.00  0.00           C+0
HETATM   29  C   UNK     0      -0.290   0.690   2.117  0.00  0.00           C+0
HETATM   30  C   UNK     0      -1.487  -0.289   2.314  0.00  0.00           C+0
HETATM   31  C   UNK     0      -0.119   1.507   3.418  0.00  0.00           C+0
HETATM   32  C   UNK     0      -1.260   2.493   3.676  0.00  0.00           C+0
HETATM   33  C   UNK     0      -1.511   3.472   2.509  0.00  0.00           C+0
HETATM   34  O   UNK     0      -2.755   4.116   2.843  0.00  0.00           O+0
HETATM   35  H   UNK     0       1.213   5.703   2.987  0.00  0.00           H+0
HETATM   36  H   UNK     0       0.734   4.304   4.076  0.00  0.00           H+0
HETATM   37  H   UNK     0       0.115   6.199   1.007  0.00  0.00           H+0
HETATM   38  H   UNK     0      -1.616   6.078   1.274  0.00  0.00           H+0
HETATM   39  H   UNK     0       0.132   4.157  -0.359  0.00  0.00           H+0
HETATM   40  H   UNK     0      -0.973   5.337  -0.991  0.00  0.00           H+0
HETATM   41  H   UNK     0      -3.647   1.495  -0.350  0.00  0.00           H+0
HETATM   42  H   UNK     0      -4.904   2.755  -0.325  0.00  0.00           H+0
HETATM   43  H   UNK     0      -4.281   2.105  -1.855  0.00  0.00           H+0
HETATM   44  H   UNK     0      -2.803   5.470  -1.849  0.00  0.00           H+0
HETATM   45  H   UNK     0      -4.326   4.661  -2.095  0.00  0.00           H+0
HETATM   46  H   UNK     0      -2.887   4.080  -2.957  0.00  0.00           H+0
HETATM   47  H   UNK     0      -2.622   2.084   1.313  0.00  0.00           H+0
HETATM   48  H   UNK     0       0.377   2.244   0.748  0.00  0.00           H+0
HETATM   49  H   UNK     0      -1.573   0.962  -2.532  0.00  0.00           H+0
HETATM   50  H   UNK     0      -0.018  -1.631  -4.120  0.00  0.00           H+0
HETATM   51  H   UNK     0       2.235  -3.816  -2.872  0.00  0.00           H+0
HETATM   52  H   UNK     0       2.884  -3.176   0.422  0.00  0.00           H+0
HETATM   53  H   UNK     0       0.969  -1.044   2.430  0.00  0.00           H+0
HETATM   54  H   UNK     0       3.064   0.217   1.159  0.00  0.00           H+0
HETATM   55  H   UNK     0       2.223   1.629   1.709  0.00  0.00           H+0
HETATM   56  H   UNK     0       2.315   0.576   4.101  0.00  0.00           H+0
HETATM   57  H   UNK     0       4.302  -1.288   2.712  0.00  0.00           H+0
HETATM   58  H   UNK     0       4.109  -1.101   4.460  0.00  0.00           H+0
HETATM   59  H   UNK     0       2.791  -1.773   3.506  0.00  0.00           H+0
HETATM   60  H   UNK     0       4.653   1.312   4.420  0.00  0.00           H+0
HETATM   61  H   UNK     0       3.784   2.428   3.360  0.00  0.00           H+0
HETATM   62  H   UNK     0       4.930   1.263   2.669  0.00  0.00           H+0
HETATM   63  H   UNK     0      -1.659  -0.930   1.444  0.00  0.00           H+0
HETATM   64  H   UNK     0      -1.303  -0.951   3.168  0.00  0.00           H+0
HETATM   65  H   UNK     0      -2.429   0.231   2.509  0.00  0.00           H+0
HETATM   66  H   UNK     0       0.809   2.081   3.388  0.00  0.00           H+0
HETATM   67  H   UNK     0      -0.036   0.830   4.277  0.00  0.00           H+0
HETATM   68  H   UNK     0      -1.071   3.042   4.607  0.00  0.00           H+0
HETATM   69  H   UNK     0      -2.183   1.938   3.887  0.00  0.00           H+0
HETATM   70  H   UNK     0      -3.100   4.532   2.035  0.00  0.00           H+0
CONECT    1    2   35   36                                                  
CONECT    2   33    3    1                                                  
CONECT    3    4    2   37   38                                             
CONECT    4    5    3   39   40                                             
CONECT    5    9    4    6                                                  
CONECT    6    5    7    8                                                  
CONECT    7    6   41   42   43                                             
CONECT    8    6   44   45   46                                             
CONECT    9    5   47   10   33                                             
CONECT   10   29    9   11   48                                             
CONECT   11   12   10                                                       
CONECT   12   23   11   13                                                  
CONECT   13   16   12   14                                                  
CONECT   14   13   15   49                                                  
CONECT   15   14                                                            
CONECT   16   18   13   17                                                  
CONECT   17   16   50                                                       
CONECT   18   21   16   19                                                  
CONECT   19   18   51   20                                                  
CONECT   20   19                                                            
CONECT   21   18   23   22                                                  
CONECT   22   21   52                                                       
CONECT   23   12   24   21                                                  
CONECT   24   23   29   25   53                                             
CONECT   25   26   24   54   55                                             
CONECT   26   27   25   28   56                                             
CONECT   27   26   57   58   59                                             
CONECT   28   26   60   61   62                                             
CONECT   29   24   10   30   31                                             
CONECT   30   29   63   64   65                                             
CONECT   31   29   32   66   67                                             
CONECT   32   33   31   68   69                                             
CONECT   33    2   34   32    9                                             
CONECT   34   33   70                                                       
CONECT   35    1                                                            
CONECT   36    1                                                            
CONECT   37    3                                                            
CONECT   38    3                                                            
CONECT   39    4                                                            
CONECT   40    4                                                            
CONECT   41    7                                                            
CONECT   42    7                                                            
CONECT   43    7                                                            
CONECT   44    8                                                            
CONECT   45    8                                                            
CONECT   46    8                                                            
CONECT   47    9                                                            
CONECT   48   10                                                            
CONECT   49   14                                                            
CONECT   50   17                                                            
CONECT   51   19                                                            
CONECT   52   22                                                            
CONECT   53   24                                                            
CONECT   54   25                                                            
CONECT   55   25                                                            
CONECT   56   26                                                            
CONECT   57   27                                                            
CONECT   58   27                                                            
CONECT   59   27                                                            
CONECT   60   28                                                            
CONECT   61   28                                                            
CONECT   62   28                                                            
CONECT   63   30                                                            
CONECT   64   30                                                            
CONECT   65   30                                                            
CONECT   66   31                                                            
CONECT   67   31                                                            
CONECT   68   32                                                            
CONECT   69   32                                                            
CONECT   70   34                                                            
MASTER        0    0    0    0    0    0    0    0   70    0  146    0
END

RDKit          3D

70 73  0  0  0  0  0  0  0  0999 V2000
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   -0.4870    4.6014    2.3445 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.5331    1.6616    0.9355 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8282    0.9427   -0.2713 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0123   -0.0833   -0.6018 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0780   -0.5702   -1.9184 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9908    0.0925   -2.8754 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0876   -0.3224   -4.0287 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.3313   -3.4688   -1.8302 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4190   -2.4170    0.8455 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8679   -0.6939    0.3282 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.0322    0.3860    3.2977 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5887   -1.0248    3.4996 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1670    1.4049    3.4425 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.8092    2.0812    3.3876 H   0  0  0  0  0  0  0  0  0  0  0  0
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 10 48  1  6
 32 68  1  0
 32 69  1  0
 31 66  1  0
 31 67  1  0
  4 39  1  0
  4 40  1  0
  3 37  1  0
  3 38  1  0
  1 35  1  0
  1 36  1  0
  7 41  1  0
  7 42  1  0
  7 43  1  0
  8 44  1  0
  8 45  1  0
  8 46  1  0
 34 70  1  0
 30 63  1  0
 30 64  1  0
 30 65  1  0
 17 50  1  0
 22 52  1  0
M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₈H₃₆O₆

Average Mass

468.5900 Da

Monoisotopic Mass

468.25119 Da

IUPAC Name

(5aS,5bS,9aS,11aR,12S)-1,3,9a-trihydroxy-11a-methyl-9-methylidene-12-(2-methylpropyl)-6-(propan-2-ylidene)-5b,6,7,8,9,9a,10,11,11a,12-decahydro-5aH-5-oxatetraphene-2,4-dicarbaldehyde

Traditional Name

(5aS,5bS,9aS,11aR,12S)-1,3,9a-trihydroxy-11a-methyl-9-methylidene-12-(2-methylpropyl)-6-(propan-2-ylidene)-5b,7,8,10,11,12-hexahydro-5aH-5-oxatetraphene-2,4-dicarbaldehyde

CAS Registry Number

Not Available

SMILES

[H]OC1=C(C([H])=O)C2=C(C(O[H])=C1C([H])=O)[C@@]([H])(C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])[C@@]1(C([H])([H])[H])C([H])([H])C([H])([H])[C@@]3(O[H])C(=C([H])[H])C([H])([H])C([H])([H])C(=C(C([H])([H])[H])C([H])([H])[H])[C@@]3([H])[C@]1([H])O2

InChI Identifier

InChI=1S/C28H36O6/c1-14(2)11-20-21-24(32)18(12-29)23(31)19(13-30)25(21)34-26-22-17(15(3)4)8-7-16(5)28(22,33)10-9-27(20,26)6/h12-14,20,22,26,31-33H,5,7-11H2,1-4,6H3/t20-,22+,26+,27-,28-/m1/s1

InChI Key

LLCSUGKJCVVJBS-LQEBHLGXSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Eucalyptus globulus	JEOL database	Yin, S., et al, Org. Lett. 9, 5549 (2007)

Chemical Taxonomy

Classification

Not classified

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	4.31	ALOGPS
logP	6.66	ChemAxon
logS	-4.2	ALOGPS
pKa (Strongest Acidic)	6.87	ChemAxon
pKa (Strongest Basic)	-3.3	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	104.06 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	132.93 m³·mol⁻¹	ChemAxon
Polarizability	51.57 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	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

C00056303

Chemspider ID

29367969

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

65871

Good Scents ID

Not Available

References

General References

Yin, S., et al. (2007). Yin, S., et al, Org. Lett. 9, 5549 (2007). Org. Lett..

Showing NP-Card for eucalyptal C (NP0038894)

MOL for NP0038894 (eucalyptal C)

3D MOL for NP0038894 (eucalyptal C)

3D SDF for NP0038894 (eucalyptal C)

3D-SDF for NP0038894 (eucalyptal C)

PDB for NP0038894 (eucalyptal C)

3D PDB for NP0038894 (eucalyptal C)

SMILES for NP0038894 (eucalyptal C)

INCHI for NP0038894 (eucalyptal C)

Structure for NP0038894 (eucalyptal C)

3D Structure for NP0038894 (eucalyptal C)