NP-MRD: Showing NP-Card for Juglansbenzoate (NP0086401)

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Record Information

Version

2.0

Created at

2022-04-29 06:42:54 UTC

Updated at

2022-04-29 06:42:54 UTC

NP-MRD ID

NP0086401

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Juglansbenzoate

Description

Juglansbenzoate is found in Juglans regia . Based on a literature review very few articles have been published on pentacosyl 2-(tridecyloxy)benzoate.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652304292208422D          

 48 48  0  0  0  0            999 V2000
   -0.7145   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0039   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7184   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4328   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1473   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8618   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  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  1  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  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
  2 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 29 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
 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  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
 47 48  1  0  0  0  0
M  END

     RDKit          3D

130130  0  0  0  0  0  0  0  0999 V2000
  -13.9825    0.7823   -4.5156 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.9849   -0.3133   -3.4824 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.2485    0.2392   -2.0913 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.2440   -0.9123   -1.1183 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.5036   -0.4393    0.2802 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.4894    0.5193    0.7951 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1220   -0.1106    0.8417 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1034   -1.3007    1.7381 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7053   -1.9081    1.8361 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1666   -2.3767    0.5412 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8164   -2.9392    0.5912 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6619   -2.0555    0.8424 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5613   -1.2436    2.0428 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3424   -0.4756    2.3854 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8204    0.5220    1.4423 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1558    0.0779    0.1953 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8731   -0.7053    0.4994 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9249    0.1571    1.3219 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5626    1.3797    0.5605 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7032    2.2798    1.3595 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4195    1.7613    1.8121 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5905    1.2944    0.8349 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9477    2.3190   -0.2069 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1115    1.8332   -1.0409 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9078    0.5044   -1.7025 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1216    0.2346   -2.4402 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3471    0.0837   -1.7732 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2921    0.1705   -0.5252 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6106   -0.1482   -2.4404 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7798   -0.3109   -3.7889 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9956   -0.5259   -4.3805 C   0  0  0  0  0  0  0  0  0  0  0  0
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 48130  1  0
M  END


  Mrv1652304292208422D          

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   -7.1447    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  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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 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
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 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
  2 29  1  0  0  0  0
 29 30  2  0  0  0  0
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 31 32  2  0  0  0  0
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 29 34  1  0  0  0  0
 34 35  1  0  0  0  0
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 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  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
 47 48  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0086401

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCCCCCCCCCCCCCCCCCCCCCCOC(=O)C1=CC=CC=C1OCCCCCCCCCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C45H82O3/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-22-23-24-25-26-28-30-32-34-38-42-48-45(46)43-39-35-36-40-44(43)47-41-37-33-31-29-27-14-12-10-8-6-4-2/h35-36,39-40H,3-34,37-38,41-42H2,1-2H3

> <INCHI_KEY>
ULGAYRLZAZXZDS-UHFFFAOYSA-N

> <FORMULA>
C45H82O3

> <MOLECULAR_WEIGHT>
671.148

> <EXACT_MASS>
670.6263965

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
130

> <JCHEM_AVERAGE_POLARIZABILITY>
92.86477995573526

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
pentacosyl 2-(tridecyloxy)benzoate

> <ALOGPS_LOGP>
11.26

> <JCHEM_LOGP>
17.803909493666666

> <ALOGPS_LOGS>
-7.88

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.902616502518487

> <JCHEM_POLAR_SURFACE_AREA>
35.53

> <JCHEM_REFRACTIVITY>
210.32369999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
39

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.79e-06 g/l

> <JCHEM_TRADITIONAL_IUPAC>
pentacosyl 2-(tridecyloxy)benzoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 29-APR-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   29-APR-22         0                                  
HETATM    1  O   UNK     0      -1.334  -0.770   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       0.000  -3.080   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       8.002  -3.080   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       9.336  -2.310   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      10.669  -3.080   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      12.003  -2.310   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      13.337  -3.080   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      14.670  -2.310   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      16.004  -3.080   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      17.338  -2.310   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      18.672  -3.080   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      20.005  -2.310   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      21.339  -3.080   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      22.673  -2.310   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      24.006  -3.080   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      25.340  -2.310   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      26.674  -3.080   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      28.007  -2.310   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      29.341  -3.080   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      30.675  -2.310   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      32.008  -3.080   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      33.342  -2.310   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -2.667  -4.620   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -4.001  -5.390   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -5.335  -4.620   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0      -4.001  -0.770   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0      -5.335  -0.000   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      -5.335   1.540   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      -6.668   2.310   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      -6.668   3.850   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      -8.002   4.620   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      -8.002   6.160   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      -9.336   6.930   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      -9.336   8.470   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0     -10.669   9.240   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0     -10.669  10.780   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0     -12.003  11.550   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0     -12.003  13.090   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0     -13.337  13.860   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   29                                                  
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                                                       
CONECT   28   27                                                            
CONECT   29    2   30   34                                                  
CONECT   30   29   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   29   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                                                       
CONECT   46   45   47                                                       
CONECT   47   46   48                                                       
CONECT   48   47                                                            
MASTER        0    0    0    0    0    0    0    0   48    0   96    0
END

View in JSmol

Synonyms

Value	Source
Pentacosyl 2-(tridecyloxy)benzoic acid	Generator

Chemical Formula

C₄₅H₈₂O₃

Average Mass

671.1480 Da

Monoisotopic Mass

670.62640 Da

IUPAC Name

pentacosyl 2-(tridecyloxy)benzoate

Traditional Name

pentacosyl 2-(tridecyloxy)benzoate

CAS Registry Number

Not Available

SMILES

CCCCCCCCCCCCCCCCCCCCCCCCCOC(=O)C1=CC=CC=C1OCCCCCCCCCCCCC

InChI Identifier

InChI=1S/C45H82O3/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-22-23-24-25-26-28-30-32-34-38-42-48-45(46)43-39-35-36-40-44(43)47-41-37-33-31-29-27-14-12-10-8-6-4-2/h35-36,39-40H,3-34,37-38,41-42H2,1-2H3

InChI Key

ULGAYRLZAZXZDS-UHFFFAOYSA-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
Juglans regia	Plant	KNApSAcK

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	11.26	ALOGPS
logP	17.8	ChemAxon
logS	-7.9	ALOGPS
pKa (Strongest Basic)	-4.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	35.53 Å²	ChemAxon
Rotatable Bond Count	39	ChemAxon
Refractivity	210.32 m³·mol⁻¹	ChemAxon
Polarizability	92.86 Å³	ChemAxon
Number of Rings	1	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

C00056642

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

163183914

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for Juglansbenzoate (NP0086401)

MOL for NP0086401 (Juglansbenzoate)

3D MOL for NP0086401 (Juglansbenzoate)

3D SDF for NP0086401 (Juglansbenzoate)

3D-SDF for NP0086401 (Juglansbenzoate)

PDB for NP0086401 (Juglansbenzoate)

3D PDB for NP0086401 (Juglansbenzoate)

SMILES for NP0086401 (Juglansbenzoate)

INCHI for NP0086401 (Juglansbenzoate)

Structure for NP0086401 (Juglansbenzoate)

3D Structure for NP0086401 (Juglansbenzoate)