Showing NP-Card for Flavidulol D (NP0049714)

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Record Information
Version2.0
Created at2022-03-17 21:16:55 UTC
Updated at2022-03-17 21:16:55 UTC
NP-MRD IDNP0049714
Secondary Accession NumbersNone
Natural Product Identification
Common NameFlavidulol D
DescriptionFlavidulol D belongs to the class of organic compounds known as anisoles. These are organic compounds containing a methoxybenzene or a derivative thereof. Flavidulol D is an extremely weak basic (essentially neutral) compound (based on its pKa). Outside of the human body, Flavidulol D has been detected, but not quantified in, mushrooms. This could make flavidulol D a potential biomarker for the consumption of these foods.
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0049714 (Flavidulol D)

  Mrv0541 05061312052D          

 38 39  0  0  0  0            999 V2000
   -0.7191   14.2825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7104   13.1635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6919   12.3093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7138   15.5200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0046   14.6950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7099   14.2825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4244   14.6950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1388   14.2825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8533   14.6950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5678   14.2825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2822   14.6950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9967   14.2825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7112   14.6950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4256   14.2825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1401   14.6950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8546   14.2825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5691   14.6950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2835   14.2825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9980   14.6950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8399   12.0835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5544   12.4960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0194   12.1698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7125   14.2825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7184   14.0567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1053   14.6087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5704   15.9325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8559   15.5200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2348   13.5288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8899   13.2497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4063   12.7218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2848   14.6950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5704   14.2825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2848   15.5200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8559   14.6950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4269   14.6950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4269   15.5200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.9993   15.9325    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1414   14.2825    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  1  1  0  0  0  0
  6  5  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
 22 20  1  0  0  0  0
 23 19  1  0  0  0  0
 25 24  1  0  0  0  0
 27 26  1  0  0  0  0
 29  2  1  0  0  0  0
 29 21  1  0  0  0  0
 29 24  2  0  0  0  0
 30  3  1  0  0  0  0
 30 22  2  0  0  0  0
 30 28  1  0  0  0  0
 31 25  1  0  0  0  0
 32 28  1  0  0  0  0
 32 31  2  0  0  0  0
 33 26  2  0  0  0  0
 33 31  1  0  0  0  0
 34 27  2  0  0  0  0
 34 32  1  0  0  0  0
 35 23  1  0  0  0  0
 36 35  2  0  0  0  0
 37  4  1  0  0  0  0
 37 33  1  0  0  0  0
 38 34  1  0  0  0  0
 38 35  1  0  0  0  0
M  END
Download

3D MOL for NP0049714 (Flavidulol D)

Download
3D SDF for NP0049714 (Flavidulol D)
  Mrv0541 05061312052D          

 38 39  0  0  0  0            999 V2000
   -0.7191   14.2825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7104   13.1635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6919   12.3093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7138   15.5200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0046   14.6950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7099   14.2825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4244   14.6950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1388   14.2825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8533   14.6950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5678   14.2825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2822   14.6950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9967   14.2825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7112   14.6950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4256   14.2825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1401   14.6950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8546   14.2825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5691   14.6950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2835   14.2825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9980   14.6950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8399   12.0835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5544   12.4960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0194   12.1698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7125   14.2825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7184   14.0567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1053   14.6087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5704   15.9325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8559   15.5200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2348   13.5288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8899   13.2497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4063   12.7218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2848   14.6950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5704   14.2825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2848   15.5200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8559   14.6950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4269   14.6950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4269   15.5200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.9993   15.9325    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1414   14.2825    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  1  1  0  0  0  0
  6  5  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
 22 20  1  0  0  0  0
 23 19  1  0  0  0  0
 25 24  1  0  0  0  0
 27 26  1  0  0  0  0
 29  2  1  0  0  0  0
 29 21  1  0  0  0  0
 29 24  2  0  0  0  0
 30  3  1  0  0  0  0
 30 22  2  0  0  0  0
 30 28  1  0  0  0  0
 31 25  1  0  0  0  0
 32 28  1  0  0  0  0
 32 31  2  0  0  0  0
 33 26  2  0  0  0  0
 33 31  1  0  0  0  0
 34 27  2  0  0  0  0
 34 32  1  0  0  0  0
 35 23  1  0  0  0  0
 36 35  2  0  0  0  0
 37  4  1  0  0  0  0
 37 33  1  0  0  0  0
 38 34  1  0  0  0  0
 38 35  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0049714

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCCCCCCCCCCCCCCC(=O)OC1=CC=C(OC)C2=C1C\C(C)=C/CC\C(C)=C/C2

> <INCHI_IDENTIFIER>
InChI=1S/C35H56O3/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23-35(36)38-34-27-26-33(37-4)31-25-24-29(2)21-20-22-30(3)28-32(31)34/h22,24,26-27H,5-21,23,25,28H2,1-4H3/b29-24-,30-22-

> <INCHI_KEY>
KEQNDOBNCIQHAL-QFMQDTALSA-N

> <FORMULA>
C35H56O3

> <MOLECULAR_WEIGHT>
524.8173

> <EXACT_MASS>
524.422945658

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
66.5303002876054

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-methoxy-7,11-dimethyl-5,8,9,12-tetrahydrobenzo[10]annulen-1-yl octadecanoate

> <ALOGPS_LOGP>
10.05

> <JCHEM_LOGP>
11.785309442666668

> <ALOGPS_LOGS>
-7.60

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.826745347663255

> <JCHEM_POLAR_SURFACE_AREA>
35.53

> <JCHEM_REFRACTIVITY>
163.9789

> <JCHEM_ROTATABLE_BOND_COUNT>
19

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.33e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-methoxy-7,11-dimethyl-5,8,9,12-tetrahydrobenzo[10]annulen-1-yl octadecanoate

> <JCHEM_VEBER_RULE>
0

$$$$

Download
3D-SDF for NP0049714 (Flavidulol D)
Download
PDB for NP0049714 (Flavidulol D)
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      -1.342  26.661   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      31.193  24.572   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      23.692  22.977   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      29.332  28.971   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.009  27.431   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.325  26.661   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.659  27.431   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       3.992  26.661   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       5.326  27.431   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       6.660  26.661   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       7.993  27.431   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       9.327  26.661   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      10.661  27.431   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      11.994  26.661   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      13.328  27.431   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      14.662  26.661   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      15.996  27.431   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      17.329  26.661   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      18.663  27.431   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      27.701  22.556   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      29.035  23.326   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      26.170  22.717   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      19.997  26.661   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      29.341  26.239   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      28.197  27.270   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      25.331  29.741   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      23.998  28.971   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      24.705  25.254   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      29.661  24.733   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      25.025  23.747   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      26.665  27.431   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      25.331  26.661   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      26.665  28.971   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      23.998  27.431   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      21.330  27.431   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0      21.330  28.971   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0      27.999  29.741   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0      22.664  26.661   0.000  0.00  0.00           O+0
CONECT    1    5                                                            
CONECT    2   29                                                            
CONECT    3   30                                                            
CONECT    4   37                                                            
CONECT    5    1    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   23                                                       
CONECT   20   21   22                                                       
CONECT   21   20   29                                                       
CONECT   22   20   30                                                       
CONECT   23   19   35                                                       
CONECT   24   25   29                                                       
CONECT   25   24   31                                                       
CONECT   26   27   33                                                       
CONECT   27   26   34                                                       
CONECT   28   30   32                                                       
CONECT   29    2   21   24                                                  
CONECT   30    3   22   28                                                  
CONECT   31   25   32   33                                                  
CONECT   32   28   31   34                                                  
CONECT   33   26   31   37                                                  
CONECT   34   27   32   38                                                  
CONECT   35   23   36   38                                                  
CONECT   36   35                                                            
CONECT   37    4   33                                                       
CONECT   38   34   35                                                       
MASTER        0    0    0    0    0    0    0    0   38    0   78    0
END

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3D PDB for NP0049714 (Flavidulol D)
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SMILES for NP0049714 (Flavidulol D)
CCCCCCCCCCCCCCCCCC(=O)OC1=CC=C(OC)C2=C1C\C(C)=C/CC\C(C)=C/C2
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INCHI for NP0049714 (Flavidulol D)
InChI=1S/C35H56O3/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23-35(36)38-34-27-26-33(37-4)31-25-24-29(2)21-20-22-30(3)28-32(31)34/h22,24,26-27H,5-21,23,25,28H2,1-4H3/b29-24-,30-22-
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View in JSmol
Synonyms
ValueSource
4-Methoxy-7,11-dimethyl-5,8,9,12-tetrahydrobenzo[10]annulen-1-yl octadecanoic acidGenerator
Chemical FormulaC35H56O3
Average Mass524.8173 Da
Monoisotopic Mass524.42295 Da
IUPAC Name4-methoxy-7,11-dimethyl-5,8,9,12-tetrahydrobenzo[10]annulen-1-yl octadecanoate
Traditional Name4-methoxy-7,11-dimethyl-5,8,9,12-tetrahydrobenzo[10]annulen-1-yl octadecanoate
CAS Registry Number156980-40-4
SMILES
CCCCCCCCCCCCCCCCCC(=O)OC1=CC=C(OC)C2=C1C\C(C)=C/CC\C(C)=C/C2
InChI Identifier
InChI=1S/C35H56O3/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23-35(36)38-34-27-26-33(37-4)31-25-24-29(2)21-20-22-30(3)28-32(31)34/h22,24,26-27H,5-21,23,25,28H2,1-4H3/b29-24-,30-22-
InChI KeyKEQNDOBNCIQHAL-QFMQDTALSA-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...
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 anisoles. These are organic compounds containing a methoxybenzene or a derivative thereof.
KingdomOrganic compounds  
Super ClassBenzenoids  
ClassPhenol ethers  
Sub ClassAnisoles  
Direct ParentAnisoles  
Alternative Parents
Substituents
  • Anisole
    • 

  • Fatty acid ester
    • 

  • Alkyl aryl ether
    • 

  • Fatty acyl
    • 

  • Carboxylic acid ester
    • 

  • Monocarboxylic acid or derivatives
    • 

  • Ether
    • 

  • Carboxylic acid derivative
    • 

  • Organic oxygen compound
    • 

  • Organic oxide
    • 

  • Hydrocarbon derivative
    • 

  • Organooxygen compound
    • 

  • Carbonyl group
    • 

  • Aromatic homopolycyclic compound
Molecular FrameworkAromatic homopolycyclic 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
logP10.05ALOGPS
logP11.79ChemAxon
logS-7.6ALOGPS
pKa (Strongest Basic)-4.8ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area35.53 ŲChemAxon
Rotatable Bond Count19ChemAxon
Refractivity163.98 m³·mol⁻¹ChemAxon
Polarizability66.53 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
HMDB IDHMDB0040736  
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB020546  
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound131752918  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available