Np mrd loader

Showing NP-Card for Hericene C (NP0049800)

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Record Information
Version2.0
Created at2022-03-17 21:18:20 UTC
Updated at2022-03-17 21:18:20 UTC
NP-MRD IDNP0049800
Secondary Accession NumbersNone
Natural Product Identification
Common NameHericene C
DescriptionHericene C belongs to the class of organic compounds known as aromatic monoterpenoids. These are monoterpenoids containing at least one aromatic ring. Hericene C is an extremely weak basic (essentially neutral) compound (based on its pKa). Outside of the human body, Hericene C has been detected, but not quantified in, mushrooms. Hericene C is found in Hericium erinaceum strain CBS 233.87 and Hericium erinaceus. This could make hericene C a potential biomarker for the consumption of these foods.
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0049800 (Hericene C)


  Mrv0541 05061312272D          

 42 42  0  0  0  0            999 V2000
    6.4302  -12.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.8644  -13.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.1499  -14.8500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2920  -14.8500    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
    7.1447  -12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592  -12.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737  -12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881  -12.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026  -12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171  -12.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315  -12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460  -12.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605  -12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749  -12.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894  -12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0039  -12.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7184  -12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4328  -12.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1473  -12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.7210  -14.0250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.4354  -13.6125    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
   17.8618  -12.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5775  -13.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8631  -14.0250    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
   20.0052  -14.0250    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
   27.1499  -14.0250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2920  -14.0250    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
   22.1486  -13.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7197  -13.6125    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  -12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4341  -14.0250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0052  -14.8500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.5762  -11.5500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.4341  -14.8500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.8631  -12.3750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.2907  -12.7875    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
 20 19  1  0  0  0  0
 22 21  1  0  0  0  0
 23 21  1  0  0  0  0
 24 20  1  0  0  0  0
 26 25  1  0  0  0  0
 30  2  1  0  0  0  0
 30  3  1  0  0  0  0
 30 22  2  0  0  0  0
 31  4  1  0  0  0  0
 31 23  1  0  0  0  0
 31 25  2  0  0  0  0
 32 27  2  0  0  0  0
 32 29  1  0  0  0  0
 33 26  1  0  0  0  0
 34 28  1  0  0  0  0
 34 32  1  0  0  0  0
 35 27  1  0  0  0  0
 35 33  2  0  0  0  0
 36 24  1  0  0  0  0
 37 33  1  0  0  0  0
 37 34  2  0  0  0  0
 38 28  2  0  0  0  0
 39 36  2  0  0  0  0
 40 37  1  0  0  0  0
 41  5  1  0  0  0  0
 41 35  1  0  0  0  0
 42 29  1  0  0  0  0
 42 36  1  0  0  0  0
M  END
Download

3D MOL for NP0049800 (Hericene C)

Download
3D SDF for NP0049800 (Hericene C)

  Mrv0541 05061312272D          

 42 42  0  0  0  0            999 V2000
    6.4302  -12.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.8644  -13.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.1499  -14.8500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2920  -14.8500    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
    7.1447  -12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592  -12.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737  -12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881  -12.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026  -12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171  -12.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315  -12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460  -12.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605  -12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749  -12.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894  -12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0039  -12.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7184  -12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4328  -12.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1473  -12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.7210  -14.0250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.4354  -13.6125    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
   17.8618  -12.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5775  -13.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8631  -14.0250    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
   20.0052  -14.0250    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
   27.1499  -14.0250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2920  -14.0250    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
   22.1486  -13.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7197  -13.6125    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  -12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4341  -14.0250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0052  -14.8500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.5762  -11.5500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.4341  -14.8500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.8631  -12.3750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.2907  -12.7875    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
 20 19  1  0  0  0  0
 22 21  1  0  0  0  0
 23 21  1  0  0  0  0
 24 20  1  0  0  0  0
 26 25  1  0  0  0  0
 30  2  1  0  0  0  0
 30  3  1  0  0  0  0
 30 22  2  0  0  0  0
 31  4  1  0  0  0  0
 31 23  1  0  0  0  0
 31 25  2  0  0  0  0
 32 27  2  0  0  0  0
 32 29  1  0  0  0  0
 33 26  1  0  0  0  0
 34 28  1  0  0  0  0
 34 32  1  0  0  0  0
 35 27  1  0  0  0  0
 35 33  2  0  0  0  0
 36 24  1  0  0  0  0
 37 33  1  0  0  0  0
 37 34  2  0  0  0  0
 38 28  2  0  0  0  0
 39 36  2  0  0  0  0
 40 37  1  0  0  0  0
 41  5  1  0  0  0  0
 41 35  1  0  0  0  0
 42 29  1  0  0  0  0
 42 36  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0049800

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C37H60O5/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-24-36(39)42-29-32-27-35(41-5)33(37(40)34(32)28-38)26-25-31(4)23-21-22-30(2)3/h22,25,27-28,40H,6-21,23-24,26,29H2,1-5H3/b31-25+

> <INCHI_KEY>
MUPDKCFZUFURPT-QCKNELIISA-N

> <FORMULA>
C37H60O5

> <MOLECULAR_WEIGHT>
584.8693

> <EXACT_MASS>
584.44407503

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
74.07860091098183

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
9.52

> <JCHEM_LOGP>
12.305634312666669

> <ALOGPS_LOGS>
-6.83

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.996504213293163

> <JCHEM_PKA_STRONGEST_BASIC>
-4.85584935021905

> <JCHEM_POLAR_SURFACE_AREA>
72.83000000000001

> <JCHEM_REFRACTIVITY>
178.74080000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
26

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.65e-05 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

Download
3D-SDF for NP0049800 (Hericene C)
Download
PDB for NP0049800 (Hericene 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      12.003 -23.870   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      52.014 -25.410   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      50.680 -27.720   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      45.345 -27.720   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      44.011 -23.870   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      13.337 -23.100   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      14.671 -23.870   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      16.004 -23.100   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      17.338 -23.870   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      18.672 -23.100   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      20.005 -23.870   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      21.339 -23.100   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      22.673 -23.870   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      24.006 -23.100   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      25.340 -23.870   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      26.674 -23.100   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      28.007 -23.870   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      29.341 -23.100   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      30.675 -23.870   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      32.008 -23.100   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      48.013 -26.180   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      49.346 -25.410   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      46.679 -25.410   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      33.342 -23.870   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      44.011 -25.410   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      42.678 -26.180   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      40.010 -23.100   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      37.343 -26.180   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      37.343 -23.100   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      50.680 -26.180   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      45.345 -26.180   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      38.677 -23.870   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      41.344 -25.410   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      38.677 -25.410   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      41.344 -23.870   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      34.676 -23.100   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      40.010 -26.180   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0      37.343 -27.720   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0      34.676 -21.560   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0      40.010 -27.720   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0      42.678 -23.100   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0      36.009 -23.870   0.000  0.00  0.00           O+0
CONECT    1    6                                                            
CONECT    2   30                                                            
CONECT    3   30                                                            
CONECT    4   31                                                            
CONECT    5   41                                                            
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   20                                                       
CONECT   20   19   24                                                       
CONECT   21   22   23                                                       
CONECT   22   21   30                                                       
CONECT   23   21   31                                                       
CONECT   24   20   36                                                       
CONECT   25   26   31                                                       
CONECT   26   25   33                                                       
CONECT   27   32   35                                                       
CONECT   28   34   38                                                       
CONECT   29   32   42                                                       
CONECT   30    2    3   22                                                  
CONECT   31    4   23   25                                                  
CONECT   32   27   29   34                                                  
CONECT   33   26   35   37                                                  
CONECT   34   28   32   37                                                  
CONECT   35   27   33   41                                                  
CONECT   36   24   39   42                                                  
CONECT   37   33   34   40                                                  
CONECT   38   28                                                            
CONECT   39   36                                                            
CONECT   40   37                                                            
CONECT   41    5   35                                                       
CONECT   42   29   36                                                       
MASTER        0    0    0    0    0    0    0    0   42    0   84    0
END

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3D PDB for NP0049800 (Hericene C)
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SMILES for NP0049800 (Hericene C)
CCCCCCCCCCCCCCCCCC(=O)OCC1=CC(OC)=C(C\C=C(/C)CCC=C(C)C)C(O)=C1C=O
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INCHI for NP0049800 (Hericene C)
InChI=1S/C37H60O5/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-24-36(39)42-29-32-27-35(41-5)33(37(40)34(32)28-38)26-25-31(4)23-21-22-30(2)3/h22,25,27-28,40H,6-21,23-24,26,29H2,1-5H3/b31-25+
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Synonyms
ValueSource
Steric acid ester OF 4(3',7'-dimethyl-2',6'-octadienyl)-2-formyl-3-hydroxyl-5-methoxylbenzyl alcoholHMDB
[4-(3,7-Dimethylocta-2,6-dien-1-yl)-2-formyl-3-hydroxy-5-methoxyphenyl]methyl octadecanoic acidGenerator
Chemical FormulaC37H60O5
Average Mass584.8693 Da
Monoisotopic Mass584.44408 Da
IUPAC Name{4-[(2E)-3,7-dimethylocta-2,6-dien-1-yl]-2-formyl-3-hydroxy-5-methoxyphenyl}methyl octadecanoate
Traditional Name{4-[(2E)-3,7-dimethylocta-2,6-dien-1-yl]-2-formyl-3-hydroxy-5-methoxyphenyl}methyl octadecanoate
CAS Registry Number157207-56-2
SMILES
CCCCCCCCCCCCCCCCCC(=O)OCC1=CC(OC)=C(C\C=C(/C)CCC=C(C)C)C(O)=C1C=O
InChI Identifier
InChI=1S/C37H60O5/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-24-36(39)42-29-32-27-35(41-5)33(37(40)34(32)28-38)26-25-31(4)23-21-22-30(2)3/h22,25,27-28,40H,6-21,23-24,26,29H2,1-5H3/b31-25+
InChI KeyMUPDKCFZUFURPT-QCKNELIISA-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 erinaceum strain CBS 233.87Fungi
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
  • Benzyloxycarbonyl
    • 

  • Methoxyphenol
    • 

  • Monocyclic monoterpenoid
    • 

  • Aromatic monoterpenoid
    • 

  • Hydroxybenzaldehyde
    • 

  • Phenoxy compound
    • 

  • Benzoyl
    • 

  • Phenol ether
    • 

  • Benzaldehyde
    • 

  • Anisole
    • 

  • Methoxybenzene
    • 

  • Phenol
    • 

  • 1-hydroxy-4-unsubstituted benzenoid
    • 

  • Aryl-aldehyde
    • 

  • Fatty acid ester
    • 

  • Alkyl aryl ether
    • 

  • Benzenoid
    • 

  • Fatty acyl
    • 

  • Monocyclic benzene moiety
    • 

  • Vinylogous acid
    • 

  • Carboxylic acid ester
    • 

  • Carboxylic acid derivative
    • 

  • Ether
    • 

  • Monocarboxylic acid or derivatives
    • 

  • Carbonyl group
    • 

  • Organooxygen compound
    • 

  • Aldehyde
    • 

  • Hydrocarbon derivative
    • 

  • Organic oxide
    • 

  • Organic oxygen compound
    • 

  • 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
logP9.52ALOGPS
logP12.31ChemAxon
logS-6.8ALOGPS
pKa (Strongest Acidic)8ChemAxon
pKa (Strongest Basic)-4.9ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area72.83 ŲChemAxon
Rotatable Bond Count26ChemAxon
Refractivity178.74 m³·mol⁻¹ChemAxon
Polarizability74.08 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
HMDB IDHMDB0041181  
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB021077  
KNApSAcK IDC00023974  
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound92035057  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References