NP-MRD: Showing NP-Card for Hericenone C (NP0049317)

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Record Information

Version

2.0

Created at

2022-03-17 21:10:33 UTC

Updated at

2022-03-17 21:10:33 UTC

NP-MRD ID

NP0049317

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Hericenone C

Description

Hericenone 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

MOL SDF PDB SMILES InChI


  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


  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

$$$$

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

View in JSmol

Synonyms

Value	Source
[4-(3,7-Dimethyl-5-oxoocta-2,6-dien-1-yl)-2-formyl-3-hydroxy-5-methoxyphenyl]methyl hexadecanoic acid	Generator
Hericenone C	MeSH

Chemical Formula

C₃₅H₅₄O₆

Average Mass

570.7997 Da

Monoisotopic Mass

570.39204 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 Number

137592-03-1

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 Key

OGYBKWUOLWCQDS-VFCFBJKWSA-N

Experimental Spectra

Not Available

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Agaricus bisporus	FooDB	Shmuel Yannai Dictionary of Food Compounds with CD-ROM: Additives, Flavors, and Ingredients. Chap...
Hericium erinaceus	LOTUS Database	35616633
Pleurotus ostreatus	FooDB	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.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Monoterpenoids

Direct Parent

Aromatic monoterpenoids

Alternative Parents

Substituents

Aromatic monoterpenoid
Benzyloxycarbonyl
Methoxyphenol
Monocyclic monoterpenoid
Hydroxybenzaldehyde
Anisole
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 Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	7.92	ALOGPS
logP	10.6	ChemAxon
logS	-6.5	ALOGPS
pKa (Strongest Acidic)	8	ChemAxon
pKa (Strongest Basic)	-4.3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	89.9 Å²	ChemAxon
Rotatable Bond Count	24	ChemAxon
Refractivity	170.16 m³·mol⁻¹	ChemAxon
Polarizability	69.88 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

HMDB0039138

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

FDB018658

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

15658905

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for Hericenone C (NP0049317)

MOL for NP0049317 (Hericenone C)

3D MOL for NP0049317 (Hericenone C)

3D SDF for NP0049317 (Hericenone C)

3D-SDF for NP0049317 (Hericenone C)

PDB for NP0049317 (Hericenone C)

3D PDB for NP0049317 (Hericenone C)

SMILES for NP0049317 (Hericenone C)

INCHI for NP0049317 (Hericenone C)

Structure for NP0049317 (Hericenone C)

3D Structure for NP0049317 (Hericenone C)