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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2021-09-23 16:23:22 UTC

Update Date

2021-09-23 16:23:22 UTC

HMDB ID

HMDB0302259

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Cnidilide

Description

Cnidilide is a member of the class of compounds known as isobenzofurans. Isobenzofurans are organic aromatic compounds containing an isobenzofuran moiety. Cnidilide is practically insoluble (in water) and an extremely weak basic (essentially neutral) compound (based on its pKa). Cnidilide can be found in wild celery, which makes cnidilide a potential biomarker for the consumption of this food product.

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI

HMDB0302259
     RDKit          3D
Cnidilide
 32 33  0  0  0  0  0  0  0  0999 V2000
    4.4191    0.5866   -0.4701 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0407    0.8653    0.0891 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1438   -0.2728   -0.3397 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7186   -0.0656    0.1903 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0828   -1.2480   -0.2926 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0142   -1.2129   -1.7230 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1160   -0.5591   -2.2242 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2638   -0.2419   -3.4290 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0893   -0.2888   -1.1437 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1214    1.1414   -0.7582 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6532    1.4302    0.4340 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1457    0.2353    1.2132 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9221   -0.6807    1.3382 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5475   -1.1407   -0.0244 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.7345   -0.4623   -0.2365 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1767    1.2982   -0.0565 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4216    0.7432   -1.5611 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6662    1.7770   -0.4563 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0266    1.0289    1.1656 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4824   -1.2477    0.0650 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0511   -0.3626   -1.4234 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3062    0.9034   -0.0922 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8140   -0.0646    1.3142 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3905   -2.1655    0.0840 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1079   -0.6582   -1.3945 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7505    1.9513   -1.3651 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7459    2.4036    0.8466 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5410    0.5248    2.1875 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9008   -0.3070    0.6346 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2849   -1.5380    1.9765 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1263   -0.2016    1.9169 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9785   -2.1713   -0.1642 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14  5  1  0
 14  9  1  0
  1 15  1  0
  1 16  1  0
  1 17  1  0
  2 18  1  0
  2 19  1  0
  3 20  1  0
  3 21  1  0
  4 22  1  0
  4 23  1  0
  5 24  1  1
  9 25  1  6
 10 26  1  0
 11 27  1  0
 12 28  1  0
 12 29  1  0
 13 30  1  0
 13 31  1  0
 14 32  1  6
M  END


  Mrv0541 02241221472D          

 14 15  0  0  1  0            999 V2000
   -0.3984    0.7541    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435   -0.0305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6284   -0.6979    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435   -1.3654    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6411   -1.1104    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6411   -0.2854    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3556    0.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556   -1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3984   -2.1500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1536   -2.7631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9606   -2.5916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5126   -3.2047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  2  1  6  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  5 10  1  6  0  0  0
  4 11  1  6  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0302259

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCC[C@@H]1OC(=O)[C@@H]2C=CCC[C@H]12

> <INCHI_IDENTIFIER>
InChI=1S/C12H18O2/c1-2-3-8-11-9-6-4-5-7-10(9)12(13)14-11/h5,7,9-11H,2-4,6,8H2,1H3/t9-,10+,11-/m0/s1

> <INCHI_KEY>
UXDIXFDKSPCUIX-AXFHLTTASA-N

> <FORMULA>
C12H18O2

> <MOLECULAR_WEIGHT>
194.2701

> <EXACT_MASS>
194.13067982

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
22.319251750622687

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(3S,3aS,7aR)-3-butyl-1,3,3a,4,5,7a-hexahydro-2-benzofuran-1-one

> <ALOGPS_LOGP>
3.37

> <JCHEM_LOGP>
2.949234930666667

> <ALOGPS_LOGS>
-3.47

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.132085081748269

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
56.0154

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.51e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3S,3aS,7aR)-3-butyl-3a,4,5,7a-tetrahydro-3H-2-benzofuran-1-one

> <JCHEM_VEBER_RULE>
1

$$$$

HMDB0302259
     RDKit          3D
Cnidilide
 32 33  0  0  0  0  0  0  0  0999 V2000
    4.4191    0.5866   -0.4701 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0407    0.8653    0.0891 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1438   -0.2728   -0.3397 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7186   -0.0656    0.1903 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0828   -1.2480   -0.2926 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0142   -1.2129   -1.7230 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1160   -0.5591   -2.2242 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2638   -0.2419   -3.4290 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0893   -0.2888   -1.1437 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1214    1.1414   -0.7582 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6532    1.4302    0.4340 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1457    0.2353    1.2132 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9221   -0.6807    1.3382 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5475   -1.1407   -0.0244 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.7345   -0.4623   -0.2365 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1767    1.2982   -0.0565 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4216    0.7432   -1.5611 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6662    1.7770   -0.4563 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0266    1.0289    1.1656 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4824   -1.2477    0.0650 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0511   -0.3626   -1.4234 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3062    0.9034   -0.0922 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8140   -0.0646    1.3142 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3905   -2.1655    0.0840 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1079   -0.6582   -1.3945 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7505    1.9513   -1.3651 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7459    2.4036    0.8466 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5410    0.5248    2.1875 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9008   -0.3070    0.6346 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2849   -1.5380    1.9765 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1263   -0.2016    1.9169 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9785   -2.1713   -0.1642 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14  5  1  0
 14  9  1  0
  1 15  1  0
  1 16  1  0
  1 17  1  0
  2 18  1  0
  2 19  1  0
  3 20  1  0
  3 21  1  0
  4 22  1  0
  4 23  1  0
  5 24  1  1
  9 25  1  6
 10 26  1  0
 11 27  1  0
 12 28  1  0
 12 29  1  0
 13 30  1  0
 13 31  1  0
 14 32  1  6
M  END

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  O   UNK     0      -0.744   1.408   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0      -0.268  -0.057   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0      -1.173  -1.303   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0      -0.268  -2.549   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.197  -2.073   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.197  -0.533   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.530   0.237   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       3.864  -0.533   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       3.864  -2.073   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.530  -2.843   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -0.744  -4.013   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.287  -5.158   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.793  -4.838   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.824  -5.982   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    6                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5   11                                                  
CONECT    5    4    6   10                                                  
CONECT    6    5    2    7                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9    5                                                       
CONECT   11    4   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13                                                            
MASTER        0    0    0    0    0    0    0    0   14    0   30    0
END

COMPND    HMDB0302259
HETATM    1  C1  UNL     1       4.419   0.587  -0.470  1.00  0.00           C  
HETATM    2  C2  UNL     1       3.041   0.865   0.089  1.00  0.00           C  
HETATM    3  C3  UNL     1       2.144  -0.273  -0.340  1.00  0.00           C  
HETATM    4  C4  UNL     1       0.719  -0.066   0.190  1.00  0.00           C  
HETATM    5  C5  UNL     1      -0.083  -1.248  -0.293  1.00  0.00           C  
HETATM    6  O1  UNL     1      -0.014  -1.213  -1.723  1.00  0.00           O  
HETATM    7  C6  UNL     1      -1.116  -0.559  -2.224  1.00  0.00           C  
HETATM    8  O2  UNL     1      -1.264  -0.242  -3.429  1.00  0.00           O  
HETATM    9  C7  UNL     1      -2.089  -0.289  -1.144  1.00  0.00           C  
HETATM   10  C8  UNL     1      -2.121   1.141  -0.758  1.00  0.00           C  
HETATM   11  C9  UNL     1      -2.653   1.430   0.434  1.00  0.00           C  
HETATM   12  C10 UNL     1      -3.146   0.235   1.213  1.00  0.00           C  
HETATM   13  C11 UNL     1      -1.922  -0.681   1.338  1.00  0.00           C  
HETATM   14  C12 UNL     1      -1.548  -1.141  -0.024  1.00  0.00           C  
HETATM   15  H1  UNL     1       4.734  -0.462  -0.237  1.00  0.00           H  
HETATM   16  H2  UNL     1       5.177   1.298  -0.056  1.00  0.00           H  
HETATM   17  H3  UNL     1       4.422   0.743  -1.561  1.00  0.00           H  
HETATM   18  H4  UNL     1       2.666   1.777  -0.456  1.00  0.00           H  
HETATM   19  H5  UNL     1       3.027   1.029   1.166  1.00  0.00           H  
HETATM   20  H6  UNL     1       2.482  -1.248   0.065  1.00  0.00           H  
HETATM   21  H7  UNL     1       2.051  -0.363  -1.423  1.00  0.00           H  
HETATM   22  H8  UNL     1       0.306   0.903  -0.092  1.00  0.00           H  
HETATM   23  H9  UNL     1       0.814  -0.065   1.314  1.00  0.00           H  
HETATM   24  H10 UNL     1       0.390  -2.165   0.084  1.00  0.00           H  
HETATM   25  H11 UNL     1      -3.108  -0.658  -1.395  1.00  0.00           H  
HETATM   26  H12 UNL     1      -1.750   1.951  -1.365  1.00  0.00           H  
HETATM   27  H13 UNL     1      -2.746   2.404   0.847  1.00  0.00           H  
HETATM   28  H14 UNL     1      -3.541   0.525   2.187  1.00  0.00           H  
HETATM   29  H15 UNL     1      -3.901  -0.307   0.635  1.00  0.00           H  
HETATM   30  H16 UNL     1      -2.285  -1.538   1.977  1.00  0.00           H  
HETATM   31  H17 UNL     1      -1.126  -0.202   1.917  1.00  0.00           H  
HETATM   32  H18 UNL     1      -1.978  -2.171  -0.164  1.00  0.00           H  
CONECT    1    2   15   16   17
CONECT    2    3   18   19
CONECT    3    4   20   21
CONECT    4    5   22   23
CONECT    5    6   14   24
CONECT    6    7
CONECT    7    8    8    9
CONECT    9   10   14   25
CONECT   10   11   11   26
CONECT   11   12   27
CONECT   12   13   28   29
CONECT   13   14   30   31
CONECT   14   32
END

HMDB0302259
     RDKit          3D
Cnidilide
 32 33  0  0  0  0  0  0  0  0999 V2000
    4.4191    0.5866   -0.4701 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0407    0.8653    0.0891 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1438   -0.2728   -0.3397 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7186   -0.0656    0.1903 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0828   -1.2480   -0.2926 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0142   -1.2129   -1.7230 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1160   -0.5591   -2.2242 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2638   -0.2419   -3.4290 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0893   -0.2888   -1.1437 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1214    1.1414   -0.7582 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6532    1.4302    0.4340 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1457    0.2353    1.2132 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9221   -0.6807    1.3382 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5475   -1.1407   -0.0244 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.7345   -0.4623   -0.2365 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1767    1.2982   -0.0565 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4216    0.7432   -1.5611 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6662    1.7770   -0.4563 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0266    1.0289    1.1656 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4824   -1.2477    0.0650 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0511   -0.3626   -1.4234 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3062    0.9034   -0.0922 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8140   -0.0646    1.3142 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3905   -2.1655    0.0840 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1079   -0.6582   -1.3945 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7505    1.9513   -1.3651 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7459    2.4036    0.8466 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5410    0.5248    2.1875 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9008   -0.3070    0.6346 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2849   -1.5380    1.9765 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1263   -0.2016    1.9169 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9785   -2.1713   -0.1642 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14  5  1  0
 14  9  1  0
  1 15  1  0
  1 16  1  0
  1 17  1  0
  2 18  1  0
  2 19  1  0
  3 20  1  0
  3 21  1  0
  4 22  1  0
  4 23  1  0
  5 24  1  1
  9 25  1  6
 10 26  1  0
 11 27  1  0
 12 28  1  0
 12 29  1  0
 13 30  1  0
 13 31  1  0
 14 32  1  6
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
3-Butyl-3a,4,5,7a-tetrahydro-1(3H)-isobenzofuranone	MeSH

Chemical Formula

C₁₂H₁₈O₂

Average Molecular Weight

194.2701

Monoisotopic Molecular Weight

194.13067982

IUPAC Name

(3S,3aS,7aR)-3-butyl-1,3,3a,4,5,7a-hexahydro-2-benzofuran-1-one

Traditional Name

(3S,3aS,7aR)-3-butyl-3a,4,5,7a-tetrahydro-3H-2-benzofuran-1-one

CAS Registry Number

Not Available

SMILES

CCCC[C@@H]1OC(=O)[C@@H]2C=CCC[C@H]12

InChI Identifier

InChI=1S/C12H18O2/c1-2-3-8-11-9-6-4-5-7-10(9)12(13)14-11/h5,7,9-11H,2-4,6,8H2,1H3/t9-,10+,11-/m0/s1

InChI Key

UXDIXFDKSPCUIX-AXFHLTTASA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as isobenzofurans. These are organic aromatic compounds containing an isobenzofuran moiety.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Isobenzofurans

Sub Class

Not Available

Direct Parent

Isobenzofurans

Alternative Parents

Substituents

Isobenzofuran
Gamma butyrolactone
Tetrahydrofuran
Lactone
Carboxylic acid ester
Oxacycle
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

organic molecular entity (CHEBI:80808 )

Ontology

Not Available

Exogenous (HMDB: HMDB0302259)

Food

Herb and spice

Spice

Wild celery (FooDB: FOOD00015)

Vegetable

Stalk vegetable

Celery stalks (FooDB: FOOD00215)

Process

Not Available

Role

Industrial application

Agriculture

Pesticide

Fungicide (HMDB: HMDB0302259)

Pesticide (HMDB: HMDB0302259)

Biological role

Physical Properties

State

Not Available

Experimental Molecular 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

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	3.37	ALOGPS
logP	2.95	ChemAxon
logS	-3.5	ALOGPS
pKa (Strongest Basic)	-7.1	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	26.3 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	56.02 m³·mol⁻¹	ChemAxon
Polarizability	22.32 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
AllCCS	[M+H]+	146.26	32859911
AllCCS	[M+H-H2O]+	142.108	32859911
AllCCS	[M+Na]+	151.239	32859911
AllCCS	[M+NH4]+	150.125	32859911
AllCCS	[M-H]-	151.237	32859911
AllCCS	[M+Na-2H]-	151.783	32859911
AllCCS	[M+HCOO]-	152.48	32859911
DeepCCS	[M-2H]-	183.554	30932474
DeepCCS	[M+Na]+	159.12	30932474

Predicted Kovats Retention Indices

Not Available

Spectra

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cnidilide 10V, Positive-QTOF	splash10-0002-3900000000-8a7a6366177ad034a012	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cnidilide 20V, Positive-QTOF	splash10-003b-7900000000-138b46d38389eef5824c	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cnidilide 40V, Positive-QTOF	splash10-0kc6-9100000000-04040e686705eb6419f4	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cnidilide 10V, Negative-QTOF	splash10-0006-0900000000-dd39062507fb46091848	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cnidilide 20V, Negative-QTOF	splash10-0007-1900000000-0b87004b576931196983	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cnidilide 40V, Negative-QTOF	splash10-002e-9500000000-a2ccb8c52a80614bc820	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cnidilide 10V, Positive-QTOF	splash10-0002-1900000000-e4f61eb8fb3e4a46cf83	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cnidilide 20V, Positive-QTOF	splash10-00l5-9500000000-742f348bd7b55b5edf1b	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cnidilide 40V, Positive-QTOF	splash10-004i-9100000000-672cb983c903c256432d	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cnidilide 10V, Negative-QTOF	splash10-0006-0900000000-c3ede4c1eb6b090e0d1d	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cnidilide 20V, Negative-QTOF	splash10-0006-0900000000-04bb81a36e75bb41471c	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cnidilide 40V, Negative-QTOF	splash10-00c0-4900000000-a510e0d8066b76a5ce31	2021-10-21	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB003923

KNApSAcK ID

Not Available

Chemspider ID

141211

KEGG Compound ID

C16937

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1117621

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Not Available

Showing metabocard for Cnidilide (HMDB0302259)

MOL for HMDB0302259 (Cnidilide)

3D MOL for HMDB0302259 (Cnidilide)

3D SDF for HMDB0302259 (Cnidilide)

3D-SDF for HMDB0302259 (Cnidilide)

PDB for HMDB0302259 (Cnidilide)

3D PDB for HMDB0302259 (Cnidilide)

SMILES for HMDB0302259 (Cnidilide)

INCHI for HMDB0302259 (Cnidilide)

Structure for HMDB0302259 (Cnidilide)

3D Structure for HMDB0302259 (Cnidilide)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

MS/MS Spectra