NP-MRD: Showing NP-Card for Conocenol C (NP0007237)

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Record Information

Version

2.0

Created at

2020-12-09 04:05:00 UTC

Updated at

2021-07-15 16:57:02 UTC

NP-MRD ID

NP0007237

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Conocenol C

Provided By

NPAtlas

Description

{9-Methoxy-5,5,8-trimethyl-10-oxatricyclo[7.2.1.0³,⁷]Dodec-2-en-2-yl}methanol belongs to the class of organic compounds known as ketals. These are acetals derived from ketones by replacement of the oxo group by two hydrocarbyloxy groups R2C(OR)2 ( R not Hydrogen ). This term, once abandoned, has been reinstated as a subclass of acetals. Conocenol C is found in Conocybe siliginea. Conocenol C was first documented in 2019 (PMID: 31597038). Based on a literature review very few articles have been published on {9-methoxy-5,5,8-trimethyl-10-oxatricyclo[7.2.1.0³,⁷]Dodec-2-en-2-yl}methanol.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306242118383D          

 45 47  0  0  0  0            999 V2000
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M  END

     RDKit          3D

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M  END


  Mrv1652306242118383D          

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M  END
> <DATABASE_ID>
NP0007237

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC([H])([H])C1=C2C([H])([H])C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])[C@@]2([H])[C@@]([H])(C([H])([H])[H])[C@]2(OC([H])([H])[H])OC([H])([H])[C@@]1([H])C2([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C16H26O3/c1-10-12-6-15(2,3)7-13(12)14(8-17)11-5-16(10,18-4)19-9-11/h10-12,17H,5-9H2,1-4H3/t10-,11-,12+,16-/m1/s1

> <INCHI_KEY>
QFXZTMBMDJGLJW-UHFFFAOYSA-N

> <FORMULA>
C16H26O3

> <MOLECULAR_WEIGHT>
266.381

> <EXACT_MASS>
266.188194697

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
45

> <JCHEM_AVERAGE_POLARIZABILITY>
30.124576230855304

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
[(1S,7S,8R,9R)-9-methoxy-5,5,8-trimethyl-10-oxatricyclo[7.2.1.0^{3,7}]dodec-2-en-2-yl]methanol

> <ALOGPS_LOGP>
2.15

> <JCHEM_LOGP>
1.989580804333335

> <ALOGPS_LOGS>
-3.09

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.135166842191335

> <JCHEM_PKA_STRONGEST_BASIC>
-2.73967802322551

> <JCHEM_POLAR_SURFACE_AREA>
38.69

> <JCHEM_REFRACTIVITY>
75.44879999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.15e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(1S,7S,8R,9R)-9-methoxy-5,5,8-trimethyl-10-oxatricyclo[7.2.1.0^{3,7}]dodec-2-en-2-yl]methanol

> <JCHEM_VEBER_RULE>
1

$$$$

     RDKit          3D

 45 47  0  0  0  0  0  0  0  0999 V2000
   -2.5910   -2.2345    0.5402 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0047   -1.3335   -0.3842 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1467   -0.2850   -0.6828 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1789    0.6111    0.5055 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7111    1.9092   -0.1187 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1899    1.7277   -1.5280 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8680    0.5183   -1.6179 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2265    1.9410   -0.0049 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3651    3.2960    0.2104 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7289    3.3053    0.3205 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5713    0.9139   -0.0687 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9288    0.8442    0.5434 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1827   -0.6344    0.7887 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2927   -1.1648   -0.0797 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4775   -0.9358    2.2339 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8613   -1.2862    0.4223 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3997   -0.4113   -0.7060 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8968   -0.7017   -1.2919 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9345   -2.1006   -1.8366 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6870   -2.7975    0.4103 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5364   -1.7998    1.5821 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4174   -3.0174    0.6165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5852    0.3225    1.3663 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2617    0.7704    0.7484 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1779    2.7904    0.3784 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3390    1.7648   -2.2311 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8581    2.5805   -1.8446 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0599    3.6665    1.1724 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0071    4.0183   -0.5727 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0477    3.7564    1.1599 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9431    1.3198    1.5465 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7067    1.2559   -0.1367 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1845   -1.3809    0.5440 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5392   -0.5025   -0.9272 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9508   -2.1534   -0.4770 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6041   -1.3949    2.7225 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7084   -0.0007    2.8125 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3949   -1.5692    2.3553 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2372   -1.2151    1.3346 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0461   -2.3391    0.1219 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2067   -0.4695   -1.4806 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8702   -0.1120   -2.3064 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2508   -2.8173   -1.3522 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6171   -2.1438   -2.9351 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9615   -2.5114   -1.8535 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  3  2  1  1
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  5  8  1  0
  8  9  1  0
  9 10  1  0
  8 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  1  6
 13 15  1  0
 13 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
  7  3  1  0
 17 11  1  0
 18  3  1  0
  1 20  1  0
  1 21  1  0
  1 22  1  0
  4 23  1  0
  4 24  1  0
  5 25  1  1
  6 26  1  0
  6 27  1  0
  9 28  1  0
  9 29  1  0
 10 30  1  0
 12 31  1  0
 12 32  1  0
 14 33  1  0
 14 34  1  0
 14 35  1  0
 15 36  1  0
 15 37  1  0
 15 38  1  0
 16 39  1  0
 16 40  1  0
 17 41  1  6
 18 42  1  6
 19 43  1  0
 19 44  1  0
 19 45  1  0
M  END

HEADER    PROTEIN                                 24-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-JUN-21         0                                  
HETATM    1  C   UNK     0      -2.591  -2.235   0.540  0.00  0.00           C+0
HETATM    2  O   UNK     0      -3.005  -1.333  -0.384  0.00  0.00           O+0
HETATM    3  C   UNK     0      -2.147  -0.285  -0.683  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.179   0.611   0.505  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.711   1.909  -0.119  0.00  0.00           C+0
HETATM    6  C   UNK     0      -2.190   1.728  -1.528  0.00  0.00           C+0
HETATM    7  O   UNK     0      -2.868   0.518  -1.618  0.00  0.00           O+0
HETATM    8  C   UNK     0      -0.227   1.941  -0.005  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.365   3.296   0.210  0.00  0.00           C+0
HETATM   10  O   UNK     0       1.729   3.305   0.321  0.00  0.00           O+0
HETATM   11  C   UNK     0       0.571   0.914  -0.069  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.929   0.844   0.543  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.183  -0.634   0.789  0.00  0.00           C+0
HETATM   14  C   UNK     0       3.293  -1.165  -0.080  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.478  -0.936   2.234  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.861  -1.286   0.422  0.00  0.00           C+0
HETATM   17  C   UNK     0       0.400  -0.411  -0.706  0.00  0.00           C+0
HETATM   18  C   UNK     0      -0.897  -0.702  -1.292  0.00  0.00           C+0
HETATM   19  C   UNK     0      -0.935  -2.101  -1.837  0.00  0.00           C+0
HETATM   20  H   UNK     0      -1.687  -2.797   0.410  0.00  0.00           H+0
HETATM   21  H   UNK     0      -2.536  -1.800   1.582  0.00  0.00           H+0
HETATM   22  H   UNK     0      -3.417  -3.017   0.617  0.00  0.00           H+0
HETATM   23  H   UNK     0      -1.585   0.323   1.366  0.00  0.00           H+0
HETATM   24  H   UNK     0      -3.262   0.770   0.748  0.00  0.00           H+0
HETATM   25  H   UNK     0      -2.178   2.790   0.378  0.00  0.00           H+0
HETATM   26  H   UNK     0      -1.339   1.765  -2.231  0.00  0.00           H+0
HETATM   27  H   UNK     0      -2.858   2.580  -1.845  0.00  0.00           H+0
HETATM   28  H   UNK     0      -0.060   3.667   1.172  0.00  0.00           H+0
HETATM   29  H   UNK     0      -0.007   4.018  -0.573  0.00  0.00           H+0
HETATM   30  H   UNK     0       2.048   3.756   1.160  0.00  0.00           H+0
HETATM   31  H   UNK     0       1.943   1.320   1.547  0.00  0.00           H+0
HETATM   32  H   UNK     0       2.707   1.256  -0.137  0.00  0.00           H+0
HETATM   33  H   UNK     0       4.184  -1.381   0.544  0.00  0.00           H+0
HETATM   34  H   UNK     0       3.539  -0.502  -0.927  0.00  0.00           H+0
HETATM   35  H   UNK     0       2.951  -2.153  -0.477  0.00  0.00           H+0
HETATM   36  H   UNK     0       1.604  -1.395   2.723  0.00  0.00           H+0
HETATM   37  H   UNK     0       2.708  -0.001   2.813  0.00  0.00           H+0
HETATM   38  H   UNK     0       3.395  -1.569   2.355  0.00  0.00           H+0
HETATM   39  H   UNK     0       0.237  -1.215   1.335  0.00  0.00           H+0
HETATM   40  H   UNK     0       1.046  -2.339   0.122  0.00  0.00           H+0
HETATM   41  H   UNK     0       1.207  -0.470  -1.481  0.00  0.00           H+0
HETATM   42  H   UNK     0      -0.870  -0.112  -2.306  0.00  0.00           H+0
HETATM   43  H   UNK     0      -0.251  -2.817  -1.352  0.00  0.00           H+0
HETATM   44  H   UNK     0      -0.617  -2.144  -2.935  0.00  0.00           H+0
HETATM   45  H   UNK     0      -1.962  -2.511  -1.853  0.00  0.00           H+0
CONECT    1    2   20   21   22                                             
CONECT    2    1    3                                                       
CONECT    3    2    4    7   18                                             
CONECT    4    3    5   23   24                                             
CONECT    5    4    6    8   25                                             
CONECT    6    5    7   26   27                                             
CONECT    7    6    3                                                       
CONECT    8    5    9   11                                                  
CONECT    9    8   10   28   29                                             
CONECT   10    9   30                                                       
CONECT   11    8   12   17                                                  
CONECT   12   11   13   31   32                                             
CONECT   13   12   14   15   16                                             
CONECT   14   13   33   34   35                                             
CONECT   15   13   36   37   38                                             
CONECT   16   13   17   39   40                                             
CONECT   17   16   18   11   41                                             
CONECT   18   17   19    3   42                                             
CONECT   19   18   43   44   45                                             
CONECT   20    1                                                            
CONECT   21    1                                                            
CONECT   22    1                                                            
CONECT   23    4                                                            
CONECT   24    4                                                            
CONECT   25    5                                                            
CONECT   26    6                                                            
CONECT   27    6                                                            
CONECT   28    9                                                            
CONECT   29    9                                                            
CONECT   30   10                                                            
CONECT   31   12                                                            
CONECT   32   12                                                            
CONECT   33   14                                                            
CONECT   34   14                                                            
CONECT   35   14                                                            
CONECT   36   15                                                            
CONECT   37   15                                                            
CONECT   38   15                                                            
CONECT   39   16                                                            
CONECT   40   16                                                            
CONECT   41   17                                                            
CONECT   42   18                                                            
CONECT   43   19                                                            
CONECT   44   19                                                            
CONECT   45   19                                                            
MASTER        0    0    0    0    0    0    0    0   45    0   94    0
END

RDKit          3D

45 47  0  0  0  0  0  0  0  0999 V2000
   -2.5910   -2.2345    0.5402 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0047   -1.3335   -0.3842 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1467   -0.2850   -0.6828 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1789    0.6111    0.5055 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7111    1.9092   -0.1187 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1899    1.7277   -1.5280 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8680    0.5183   -1.6179 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2265    1.9410   -0.0049 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3651    3.2960    0.2104 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7289    3.3053    0.3205 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5713    0.9139   -0.0687 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9288    0.8442    0.5434 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1827   -0.6344    0.7887 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2927   -1.1648   -0.0797 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4775   -0.9358    2.2339 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8613   -1.2862    0.4223 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3997   -0.4113   -0.7060 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8968   -0.7017   -1.2919 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9345   -2.1006   -1.8366 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6870   -2.7975    0.4103 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5364   -1.7998    1.5821 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4174   -3.0174    0.6165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5852    0.3225    1.3663 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2617    0.7704    0.7484 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1779    2.7904    0.3784 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3390    1.7648   -2.2311 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8581    2.5805   -1.8446 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0599    3.6665    1.1724 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0071    4.0183   -0.5727 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0477    3.7564    1.1599 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9431    1.3198    1.5465 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7067    1.2559   -0.1367 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1845   -1.3809    0.5440 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5392   -0.5025   -0.9272 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9508   -2.1534   -0.4770 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6041   -1.3949    2.7225 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7084   -0.0007    2.8125 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3949   -1.5692    2.3553 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2372   -1.2151    1.3346 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0461   -2.3391    0.1219 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2067   -0.4695   -1.4806 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8702   -0.1120   -2.3064 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2508   -2.8173   -1.3522 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6171   -2.1438   -2.9351 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9615   -2.5114   -1.8535 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  3  2  1  1
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  5  8  1  0
  8  9  1  0
  9 10  1  0
  8 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  1  6
 13 15  1  0
 13 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
  7  3  1  0
 17 11  1  0
 18  3  1  0
  1 20  1  0
  1 21  1  0
  1 22  1  0
  4 23  1  0
  4 24  1  0
  5 25  1  1
  6 26  1  0
  6 27  1  0
  9 28  1  0
  9 29  1  0
 10 30  1  0
 12 31  1  0
 12 32  1  0
 14 33  1  0
 14 34  1  0
 14 35  1  0
 15 36  1  0
 15 37  1  0
 15 38  1  0
 16 39  1  0
 16 40  1  0
 17 41  1  6
 18 42  1  6
 19 43  1  0
 19 44  1  0
 19 45  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Not Available

Chemical Formula

C₁₆H₂₆O₃

Average Mass

266.3810 Da

Monoisotopic Mass

266.18819 Da

IUPAC Name

[(1S,7S,8R,9R)-9-methoxy-5,5,8-trimethyl-10-oxatricyclo[7.2.1.0^{3,7}]dodec-2-en-2-yl]methanol

Traditional Name

[(1S,7S,8R,9R)-9-methoxy-5,5,8-trimethyl-10-oxatricyclo[7.2.1.0^{3,7}]dodec-2-en-2-yl]methanol

CAS Registry Number

Not Available

SMILES

COC12CC(CO1)C(CO)=C1CC(C)(C)CC1C2C

InChI Identifier

InChI=1S/C16H26O3/c1-10-12-6-15(2,3)7-13(12)14(8-17)11-5-16(10,18-4)19-9-11/h10-12,17H,5-9H2,1-4H3

InChI Key

QFXZTMBMDJGLJW-UHFFFAOYSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Conocybe siliginea	NPAtlas	17822298

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as ketals. These are acetals derived from ketones by replacement of the oxo group by two hydrocarbyloxy groups R2C(OR)2 ( R not Hydrogen ). This term, once abandoned, has been reinstated as a subclass of acetals.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Ethers

Direct Parent

Ketals

Alternative Parents

Substituents

Ketal
Tetrahydrofuran
Oxacycle
Organoheterocyclic compound
Hydrocarbon derivative
Primary alcohol
Alcohol
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic 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	2.15	ALOGPS
logP	1.99	ChemAxon
logS	-3.1	ALOGPS
pKa (Strongest Acidic)	15.14	ChemAxon
pKa (Strongest Basic)	-2.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	38.69 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	75.45 m³·mol⁻¹	ChemAxon
Polarizability	30.12 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

NPAtlas ID

NPA008836

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

78444659

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

74076510

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Wu YM, Zhou QY, Yang XQ, Luo YJ, Qian JJ, Liu SX, Yang YB, Ding ZT: Induction of Antiphytopathogenic Metabolite and Squalene Production and Phytotoxin Elimination by Adjustment of the Mode of Fermentation in Cocultures of Phytopathogenic Nigrospora oryzae and Irpex lacteus. J Agric Food Chem. 2019 Oct 30;67(43):11877-11882. doi: 10.1021/acs.jafc.9b04209. Epub 2019 Oct 18. [PubMed:31597038 ]

Showing NP-Card for Conocenol C (NP0007237)

MOL for NP0007237 (Conocenol C)

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3D-SDF for NP0007237 (Conocenol C)

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3D PDB for NP0007237 (Conocenol C)

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INCHI for NP0007237 (Conocenol C)

Structure for NP0007237 (Conocenol C)

3D Structure for NP0007237 (Conocenol C)