Showing NP-Card for Hericenone C (NP0049317)

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Record Information
Version2.0
Created at2022-03-17 21:10:33 UTC
Updated at2022-03-17 21:10:33 UTC
NP-MRD IDNP0049317
Secondary Accession NumbersNone
Natural Product Identification
Common NameHericenone C
DescriptionHericenone C belongs to the class of organic compounds known as aromatic monoterpenoids. These are monoterpenoids containing at least one aromatic ring. Hericenone C is an extremely weak basic (essentially neutral) compound (based on its pKa). Outside of the human body, Hericenone C has been detected, but not quantified in, mushrooms. Hericenone C is found in Hericium erinaceus. This could make hericenone C a potential biomarker for the consumption of these foods.
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0049317 (Hericenone C)

  Mrv0541 05061310522D          

 41 41  0  0  0  0            999 V2000
    5.7158  -11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.7210  -12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.0065  -13.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1486  -13.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4341  -11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302  -11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447  -11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592  -11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737  -11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881  -11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026  -11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171  -11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315  -11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460  -11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605  -11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749  -11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894  -11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0039  -11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7184  -11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4341  -12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7197  -12.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2920  -12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8631  -12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2907  -11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8618  -12.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8618  -11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.0065  -12.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1486  -12.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5762  -11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5775  -12.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0052  -12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5762  -12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0052  -11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4328  -11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2907  -12.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8618  -13.6125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.5775  -13.6125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.4328  -10.3125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.2907  -13.6125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.7197  -11.1375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.1473  -11.5500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  6  1  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  1  0  0  0  0
  9  8  1  0  0  0  0
 10  9  1  0  0  0  0
 11 10  1  0  0  0  0
 12 11  1  0  0  0  0
 13 12  1  0  0  0  0
 14 13  1  0  0  0  0
 15 14  1  0  0  0  0
 16 15  1  0  0  0  0
 17 16  1  0  0  0  0
 18 17  1  0  0  0  0
 19 18  1  0  0  0  0
 21 20  1  0  0  0  0
 27  2  1  0  0  0  0
 27  3  1  0  0  0  0
 27 22  2  0  0  0  0
 28  4  1  0  0  0  0
 28 20  2  0  0  0  0
 28 23  1  0  0  0  0
 29 24  2  0  0  0  0
 29 26  1  0  0  0  0
 30 22  1  0  0  0  0
 30 23  1  0  0  0  0
 31 21  1  0  0  0  0
 32 25  1  0  0  0  0
 32 29  1  0  0  0  0
 33 24  1  0  0  0  0
 33 31  2  0  0  0  0
 34 19  1  0  0  0  0
 35 31  1  0  0  0  0
 35 32  2  0  0  0  0
 36 25  2  0  0  0  0
 37 30  2  0  0  0  0
 38 34  2  0  0  0  0
 39 35  1  0  0  0  0
 40  5  1  0  0  0  0
 40 33  1  0  0  0  0
 41 26  1  0  0  0  0
 41 34  1  0  0  0  0
M  END
Download

3D MOL for NP0049317 (Hericenone C)

Download
3D SDF for NP0049317 (Hericenone C)
  Mrv0541 05061310522D          

 41 41  0  0  0  0            999 V2000
    5.7158  -11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.7210  -12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.0065  -13.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1486  -13.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4341  -11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302  -11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447  -11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592  -11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737  -11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881  -11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026  -11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171  -11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315  -11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460  -11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605  -11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749  -11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894  -11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0039  -11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7184  -11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4341  -12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7197  -12.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2920  -12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8631  -12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2907  -11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8618  -12.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8618  -11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.0065  -12.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1486  -12.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5762  -11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5775  -12.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0052  -12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5762  -12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0052  -11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4328  -11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2907  -12.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8618  -13.6125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.5775  -13.6125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.4328  -10.3125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.2907  -13.6125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.7197  -11.1375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.1473  -11.5500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  6  1  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  1  0  0  0  0
  9  8  1  0  0  0  0
 10  9  1  0  0  0  0
 11 10  1  0  0  0  0
 12 11  1  0  0  0  0
 13 12  1  0  0  0  0
 14 13  1  0  0  0  0
 15 14  1  0  0  0  0
 16 15  1  0  0  0  0
 17 16  1  0  0  0  0
 18 17  1  0  0  0  0
 19 18  1  0  0  0  0
 21 20  1  0  0  0  0
 27  2  1  0  0  0  0
 27  3  1  0  0  0  0
 27 22  2  0  0  0  0
 28  4  1  0  0  0  0
 28 20  2  0  0  0  0
 28 23  1  0  0  0  0
 29 24  2  0  0  0  0
 29 26  1  0  0  0  0
 30 22  1  0  0  0  0
 30 23  1  0  0  0  0
 31 21  1  0  0  0  0
 32 25  1  0  0  0  0
 32 29  1  0  0  0  0
 33 24  1  0  0  0  0
 33 31  2  0  0  0  0
 34 19  1  0  0  0  0
 35 31  1  0  0  0  0
 35 32  2  0  0  0  0
 36 25  2  0  0  0  0
 37 30  2  0  0  0  0
 38 34  2  0  0  0  0
 39 35  1  0  0  0  0
 40  5  1  0  0  0  0
 40 33  1  0  0  0  0
 41 26  1  0  0  0  0
 41 34  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0049317

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCCCCCCCCCCCCC(=O)OCC1=CC(OC)=C(C\C=C(/C)CC(=O)C=C(C)C)C(O)=C1C=O

> <INCHI_IDENTIFIER>
InChI=1S/C35H54O6/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-34(38)41-26-29-24-33(40-5)31(35(39)32(29)25-36)21-20-28(4)23-30(37)22-27(2)3/h20,22,24-25,39H,6-19,21,23,26H2,1-5H3/b28-20+

> <INCHI_KEY>
OGYBKWUOLWCQDS-VFCFBJKWSA-N

> <FORMULA>
C35H54O6

> <MOLECULAR_WEIGHT>
570.7997

> <EXACT_MASS>
570.39203946

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
69.8811049660286

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{4-[(2E)-3,7-dimethyl-5-oxoocta-2,6-dien-1-yl]-2-formyl-3-hydroxy-5-methoxyphenyl}methyl hexadecanoate

> <ALOGPS_LOGP>
7.92

> <JCHEM_LOGP>
10.59702440366667

> <ALOGPS_LOGS>
-6.50

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
16.89287980765651

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.996502421198149

> <JCHEM_PKA_STRONGEST_BASIC>
-4.308583547017478

> <JCHEM_POLAR_SURFACE_AREA>
89.9

> <JCHEM_REFRACTIVITY>
170.15690000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
24

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.82e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
{4-[(2E)-3,7-dimethyl-5-oxoocta-2,6-dien-1-yl]-2-formyl-3-hydroxy-5-methoxyphenyl}methyl hexadecanoate

> <JCHEM_VEBER_RULE>
0

$$$$

Download
3D-SDF for NP0049317 (Hericenone C)
Download
PDB for NP0049317 (Hericenone C)
HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0      10.669 -21.560   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      48.013 -23.100   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      46.679 -25.410   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      41.344 -25.410   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      40.010 -21.560   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      12.003 -20.790   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      13.337 -21.560   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      14.671 -20.790   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      16.004 -21.560   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      17.338 -20.790   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      18.672 -21.560   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      20.005 -20.790   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      21.339 -21.560   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      22.673 -20.790   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      24.006 -21.560   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      25.340 -20.790   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      26.674 -21.560   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      28.007 -20.790   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      29.341 -21.560   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      40.010 -23.100   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      38.677 -23.870   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      45.345 -23.100   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      42.678 -23.100   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      36.009 -20.790   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      33.342 -23.870   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      33.342 -20.790   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      46.679 -23.870   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      41.344 -23.870   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      34.676 -21.560   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      44.011 -23.870   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      37.343 -23.100   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      34.676 -23.100   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      37.343 -21.560   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      30.675 -20.790   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      36.009 -23.870   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0      33.342 -25.410   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0      44.011 -25.410   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0      30.675 -19.250   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0      36.009 -25.410   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0      38.677 -20.790   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0      32.008 -21.560   0.000  0.00  0.00           O+0
CONECT    1    6                                                            
CONECT    2   27                                                            
CONECT    3   27                                                            
CONECT    4   28                                                            
CONECT    5   40                                                            
CONECT    6    1    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   34                                                       
CONECT   20   21   28                                                       
CONECT   21   20   31                                                       
CONECT   22   27   30                                                       
CONECT   23   28   30                                                       
CONECT   24   29   33                                                       
CONECT   25   32   36                                                       
CONECT   26   29   41                                                       
CONECT   27    2    3   22                                                  
CONECT   28    4   20   23                                                  
CONECT   29   24   26   32                                                  
CONECT   30   22   23   37                                                  
CONECT   31   21   33   35                                                  
CONECT   32   25   29   35                                                  
CONECT   33   24   31   40                                                  
CONECT   34   19   38   41                                                  
CONECT   35   31   32   39                                                  
CONECT   36   25                                                            
CONECT   37   30                                                            
CONECT   38   34                                                            
CONECT   39   35                                                            
CONECT   40    5   33                                                       
CONECT   41   26   34                                                       
MASTER        0    0    0    0    0    0    0    0   41    0   82    0
END

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3D PDB for NP0049317 (Hericenone C)
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SMILES for NP0049317 (Hericenone C)
CCCCCCCCCCCCCCCC(=O)OCC1=CC(OC)=C(C\C=C(/C)CC(=O)C=C(C)C)C(O)=C1C=O
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INCHI for NP0049317 (Hericenone C)
InChI=1S/C35H54O6/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-34(38)41-26-29-24-33(40-5)31(35(39)32(29)25-36)21-20-28(4)23-30(37)22-27(2)3/h20,22,24-25,39H,6-19,21,23,26H2,1-5H3/b28-20+
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Synonyms
ValueSource
[4-(3,7-Dimethyl-5-oxoocta-2,6-dien-1-yl)-2-formyl-3-hydroxy-5-methoxyphenyl]methyl hexadecanoic acidGenerator
Hericenone CMeSH
Chemical FormulaC35H54O6
Average Mass570.7997 Da
Monoisotopic Mass570.39204 Da
IUPAC Name{4-[(2E)-3,7-dimethyl-5-oxoocta-2,6-dien-1-yl]-2-formyl-3-hydroxy-5-methoxyphenyl}methyl hexadecanoate
Traditional Name{4-[(2E)-3,7-dimethyl-5-oxoocta-2,6-dien-1-yl]-2-formyl-3-hydroxy-5-methoxyphenyl}methyl hexadecanoate
CAS Registry Number137592-03-1
SMILES
CCCCCCCCCCCCCCCC(=O)OCC1=CC(OC)=C(C\C=C(/C)CC(=O)C=C(C)C)C(O)=C1C=O
InChI Identifier
InChI=1S/C35H54O6/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-34(38)41-26-29-24-33(40-5)31(35(39)32(29)25-36)21-20-28(4)23-30(37)22-27(2)3/h20,22,24-25,39H,6-19,21,23,26H2,1-5H3/b28-20+
InChI KeyOGYBKWUOLWCQDS-VFCFBJKWSA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Agaricus bisporusFooDB
    • Shmuel Yannai Dictionary of Food Compounds with CD-ROM: Additives, Flavors, and Ingredients. Chap...
Hericium erinaceusLOTUS Database
Pleurotus ostreatusFooDB
    • Shmuel Yannai Dictionary of Food Compounds with CD-ROM: Additives, Flavors, and Ingredients. Chap...
Chemical Taxonomy
Description Belongs to the class of organic compounds known as aromatic monoterpenoids. These are monoterpenoids containing at least one aromatic ring.
KingdomOrganic compounds  
Super ClassLipids and lipid-like molecules  
ClassPrenol lipids  
Sub ClassMonoterpenoids  
Direct ParentAromatic monoterpenoids  
Alternative Parents
Substituents
  • Aromatic monoterpenoid
    • 

  • Benzyloxycarbonyl
    • 

  • Methoxyphenol
    • 

  • Monocyclic monoterpenoid
    • 

  • Hydroxybenzaldehyde
    • 

  • Anisole
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  • Phenoxy compound
    • 

  • Benzaldehyde
    • 

  • Benzoyl
    • 

  • Phenol ether
    • 

  • Methoxybenzene
    • 

  • Aryl-aldehyde
    • 

  • Phenol
    • 

  • Alkyl aryl ether
    • 

  • Fatty acid ester
    • 

  • 1-hydroxy-4-unsubstituted benzenoid
    • 

  • Fatty acyl
    • 

  • Benzenoid
    • 

  • Monocyclic benzene moiety
    • 

  • Vinylogous acid
    • 

  • Alpha,beta-unsaturated ketone
    • 

  • Acryloyl-group
    • 

  • Enone
    • 

  • Ketone
    • 

  • Carboxylic acid ester
    • 

  • Ether
    • 

  • Monocarboxylic acid or derivatives
    • 

  • Carboxylic acid derivative
    • 

  • Hydrocarbon derivative
    • 

  • Aldehyde
    • 

  • Organic oxygen compound
    • 

  • Organic oxide
    • 

  • Organooxygen compound
    • 

  • Carbonyl group
    • 

  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External DescriptorsNot Available
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP7.92ALOGPS
logP10.6ChemAxon
logS-6.5ALOGPS
pKa (Strongest Acidic)8ChemAxon
pKa (Strongest Basic)-4.3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area89.9 ŲChemAxon
Rotatable Bond Count24ChemAxon
Refractivity170.16 m³·mol⁻¹ChemAxon
Polarizability69.88 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
HMDB IDHMDB0039138  
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB018658  
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound15658905  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References