NP-MRD: Showing NP-Card for Hericenone H (NP0049456)

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Record Information

Version

2.0

Created at

2022-03-17 21:12:49 UTC

Updated at

2022-03-17 21:12:50 UTC

NP-MRD ID

NP0049456

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Hericenone H

Description

Hericenone H belongs to the class of organic compounds known as lineolic acids and derivatives. These are derivatives of lineolic acid. Lineolic acid is a polyunsaturated omega-6 18 carbon long fatty acid, with two CC double bonds at the 9- and 12-positions. Hericenone H is an extremely weak basic (essentially neutral) compound (based on its pKa). Outside of the human body, Hericenone H has been detected, but not quantified in, mushrooms. This could make hericenone H a potential biomarker for the consumption of these foods.

Structure

MOL SDF PDB SMILES InChI


  Mrv0541 05061311152D          

 43 44  0  0  0  0            999 V2000
   -7.8592   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6427   -6.6092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5481   -7.5277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4269   -6.5502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302   -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
   -5.0013   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2999   -6.1205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9572   -5.6317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8302   -6.7525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4875   -6.2637    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
    5.0013   -6.1875    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
    2.1434   -6.1875    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
    7.1447   -5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2053   -7.0390    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -7.0125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -5.7750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -6.1875    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  2  0  0  0  0
 12 11  1  0  0  0  0
 13 12  1  0  0  0  0
 14 13  2  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
 21 20  1  0  0  0  0
 23 22  1  0  0  0  0
 29  2  1  0  0  0  0
 29  3  1  0  0  0  0
 29 24  2  0  0  0  0
 30 25  2  0  0  0  0
 30 28  1  0  0  0  0
 31 24  1  0  0  0  0
 31 26  1  0  0  0  0
 32 22  1  0  0  0  0
 33 27  1  0  0  0  0
 33 30  1  0  0  0  0
 34 25  1  0  0  0  0
 34 32  2  0  0  0  0
 35 21  1  0  0  0  0
 36 32  1  0  0  0  0
 36 33  2  0  0  0  0
 37  4  1  0  0  0  0
 37 23  1  0  0  0  0
 37 26  1  0  0  0  0
 38 27  2  0  0  0  0
 39 31  2  0  0  0  0
 40 35  2  0  0  0  0
 41  5  1  0  0  0  0
 41 34  1  0  0  0  0
 42 28  1  0  0  0  0
 42 35  1  0  0  0  0
 43 36  1  0  0  0  0
 43 37  1  0  0  0  0
M  END


  Mrv0541 05061311152D          

 43 44  0  0  0  0            999 V2000
   -7.8592   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6427   -6.6092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5481   -7.5277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4269   -6.5502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302   -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
   -5.0013   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2999   -6.1205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9572   -5.6317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8302   -6.7525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4875   -6.2637    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
    5.0013   -6.1875    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
    2.1434   -6.1875    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
    7.1447   -5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2053   -7.0390    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -7.0125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -5.7750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -6.1875    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  2  0  0  0  0
 12 11  1  0  0  0  0
 13 12  1  0  0  0  0
 14 13  2  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
 21 20  1  0  0  0  0
 23 22  1  0  0  0  0
 29  2  1  0  0  0  0
 29  3  1  0  0  0  0
 29 24  2  0  0  0  0
 30 25  2  0  0  0  0
 30 28  1  0  0  0  0
 31 24  1  0  0  0  0
 31 26  1  0  0  0  0
 32 22  1  0  0  0  0
 33 27  1  0  0  0  0
 33 30  1  0  0  0  0
 34 25  1  0  0  0  0
 34 32  2  0  0  0  0
 35 21  1  0  0  0  0
 36 32  1  0  0  0  0
 36 33  2  0  0  0  0
 37  4  1  0  0  0  0
 37 23  1  0  0  0  0
 37 26  1  0  0  0  0
 38 27  2  0  0  0  0
 39 31  2  0  0  0  0
 40 35  2  0  0  0  0
 41  5  1  0  0  0  0
 41 34  1  0  0  0  0
 42 28  1  0  0  0  0
 42 35  1  0  0  0  0
 43 36  1  0  0  0  0
 43 37  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0049456

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCC\C=C\C\C=C\CCCCCCCC(=O)OCC1=CC(OC)=C2CCC(C)(CC(=O)C=C(C)C)OC2=C1C=O

> <INCHI_IDENTIFIER>
InChI=1S/C37H54O6/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-35(40)42-28-30-25-34(41-5)32-22-23-37(4,26-31(39)24-29(2)3)43-36(32)33(30)27-38/h10-11,13-14,24-25,27H,6-9,12,15-23,26,28H2,1-5H3/b11-10+,14-13+

> <INCHI_KEY>
WQODVCURNLADTH-IWCZYTNJSA-N

> <FORMULA>
C37H54O6

> <MOLECULAR_WEIGHT>
594.8211

> <EXACT_MASS>
594.39203946

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
71.00749293192331

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[8-formyl-5-methoxy-2-methyl-2-(4-methyl-2-oxopent-3-en-1-yl)-3,4-dihydro-2H-1-benzopyran-7-yl]methyl (9E,12E)-octadeca-9,12-dienoate

> <ALOGPS_LOGP>
7.93

> <JCHEM_LOGP>
9.945115531333336

> <ALOGPS_LOGS>
-7.08

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
19.154739350596735

> <JCHEM_PKA_STRONGEST_BASIC>
-4.1924343453289765

> <JCHEM_POLAR_SURFACE_AREA>
78.9

> <JCHEM_REFRACTIVITY>
178.56820000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
22

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.92e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[8-formyl-5-methoxy-2-methyl-2-(4-methyl-2-oxopent-3-en-1-yl)-3,4-dihydro-1-benzopyran-7-yl]methyl (9E,12E)-octadeca-9,12-dienoate

> <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     -14.671  -3.850   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      19.866 -12.337   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      17.823 -14.052   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      13.864 -12.227   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      10.669  -6.160   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0     -13.337  -4.620   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0     -13.337  -6.160   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0     -12.003  -6.930   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0     -12.003  -8.470   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0     -10.669  -9.240   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0     -10.669 -10.780   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -9.336 -11.550   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -8.002 -10.780   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -6.668 -11.550   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -5.335 -10.780   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -4.001 -11.550   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -2.667 -10.780   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -1.334 -11.550   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       0.000 -10.780   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       1.334 -11.550   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       2.667 -10.780   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      12.003  -8.470   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      13.337  -9.240   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      17.360 -11.425   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       8.002  -9.240   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      14.853 -10.513   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       9.336 -13.090   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       6.668 -11.550   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      18.350 -12.605   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       8.002 -10.780   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      15.843 -11.692   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      10.669  -9.240   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       9.336 -11.550   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       9.336  -8.470   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       4.001 -11.550   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      10.669 -10.780   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      13.337 -10.780   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0      10.669 -13.860   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0      15.317 -13.139   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0       4.001 -13.090   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0       9.336  -6.930   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0       5.335 -10.780   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0      12.003 -11.550   0.000  0.00  0.00           O+0
CONECT    1    6                                                            
CONECT    2   29                                                            
CONECT    3   29                                                            
CONECT    4   37                                                            
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   21                                                       
CONECT   21   20   35                                                       
CONECT   22   23   32                                                       
CONECT   23   22   37                                                       
CONECT   24   29   31                                                       
CONECT   25   30   34                                                       
CONECT   26   31   37                                                       
CONECT   27   33   38                                                       
CONECT   28   30   42                                                       
CONECT   29    2    3   24                                                  
CONECT   30   25   28   33                                                  
CONECT   31   24   26   39                                                  
CONECT   32   22   34   36                                                  
CONECT   33   27   30   36                                                  
CONECT   34   25   32   41                                                  
CONECT   35   21   40   42                                                  
CONECT   36   32   33   43                                                  
CONECT   37    4   23   26   43                                             
CONECT   38   27                                                            
CONECT   39   31                                                            
CONECT   40   35                                                            
CONECT   41    5   34                                                       
CONECT   42   28   35                                                       
CONECT   43   36   37                                                       
MASTER        0    0    0    0    0    0    0    0   43    0   88    0
END

View in JSmol

Synonyms

Value	Source
[8-Formyl-5-methoxy-2-methyl-2-(4-methyl-2-oxopent-3-en-1-yl)-3,4-dihydro-2H-1-benzopyran-7-yl]methyl (9E,12E)-octadeca-9,12-dienoic acid	Generator

Chemical Formula

C₃₇H₅₄O₆

Average Mass

594.8211 Da

Monoisotopic Mass

594.39204 Da

IUPAC Name

[8-formyl-5-methoxy-2-methyl-2-(4-methyl-2-oxopent-3-en-1-yl)-3,4-dihydro-2H-1-benzopyran-7-yl]methyl (9E,12E)-octadeca-9,12-dienoate

Traditional Name

[8-formyl-5-methoxy-2-methyl-2-(4-methyl-2-oxopent-3-en-1-yl)-3,4-dihydro-1-benzopyran-7-yl]methyl (9E,12E)-octadeca-9,12-dienoate

CAS Registry Number

141973-37-7

SMILES

CCCCC\C=C\C\C=C\CCCCCCCC(=O)OCC1=CC(OC)=C2CCC(C)(CC(=O)C=C(C)C)OC2=C1C=O

InChI Identifier

InChI=1S/C37H54O6/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-35(40)42-28-30-25-34(41-5)32-22-23-37(4,26-31(39)24-29(2)3)43-36(32)33(30)27-38/h10-11,13-14,24-25,27H,6-9,12,15-23,26,28H2,1-5H3/b11-10+,14-13+

InChI Key

WQODVCURNLADTH-IWCZYTNJSA-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...
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 lineolic acids and derivatives. These are derivatives of lineolic acid. Lineolic acid is a polyunsaturated omega-6 18 carbon long fatty acid, with two CC double bonds at the 9- and 12-positions.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Lineolic acids and derivatives

Direct Parent

Lineolic acids and derivatives

Alternative Parents

Substituents

Octadecanoid
Chromane
Benzopyran
1-benzopyran
Anisole
Alkyl aryl ether
Fatty acid ester
Aryl-aldehyde
Benzenoid
Acryloyl-group
Alpha,beta-unsaturated ketone
Enone
Carboxylic acid ester
Ketone
Oxacycle
Carboxylic acid derivative
Monocarboxylic acid or derivatives
Organoheterocyclic compound
Ether
Organooxygen compound
Hydrocarbon derivative
Carbonyl group
Aldehyde
Organic oxygen compound
Organic oxide
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic 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	7.93	ALOGPS
logP	9.95	ChemAxon
logS	-7.1	ALOGPS
pKa (Strongest Acidic)	19.15	ChemAxon
pKa (Strongest Basic)	-4.2	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	78.9 Å²	ChemAxon
Rotatable Bond Count	22	ChemAxon
Refractivity	178.57 m³·mol⁻¹	ChemAxon
Polarizability	71.01 Å³	ChemAxon
Number of Rings	2	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

HMDB0039595

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

FDB019221

KNApSAcK ID

Not Available

Chemspider ID

8591506

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

10416073

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for Hericenone H (NP0049456)

MOL for NP0049456 (Hericenone H)

3D MOL for NP0049456 (Hericenone H)

3D SDF for NP0049456 (Hericenone H)

3D-SDF for NP0049456 (Hericenone H)

PDB for NP0049456 (Hericenone H)

3D PDB for NP0049456 (Hericenone H)

SMILES for NP0049456 (Hericenone H)

INCHI for NP0049456 (Hericenone H)

Structure for NP0049456 (Hericenone H)

3D Structure for NP0049456 (Hericenone H)