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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:47:20 UTC

Update Date

2023-02-21 17:21:29 UTC

HMDB ID

HMDB0032027

Secondary Accession Numbers

HMDB32027

Metabolite Identification

Common Name

3-(2-Methylpropylidene)-3alpha,4-dihydro-1(3H)-isobenzofuranone

Description

3-(2-Methylpropylidene)-3alpha,4-dihydro-1(3H)-isobenzofuranone belongs to the class of organic compounds known as isobenzofurans. These are organic aromatic compounds containing an isobenzofuran moiety. 3-(2-Methylpropylidene)-3alpha,4-dihydro-1(3H)-isobenzofuranone is found, on average, in the highest concentration within wild celeries (Apium graveolens). 3-(2-Methylpropylidene)-3alpha,4-dihydro-1(3H)-isobenzofuranone has also been detected, but not quantified in, celery stalks (Apium graveolens var. dulce) and green vegetables. This could make 3-(2-methylpropylidene)-3alpha,4-dihydro-1(3H)-isobenzofuranone a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on 3-(2-Methylpropylidene)-3alpha,4-dihydro-1(3H)-isobenzofuranone.

Structure

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

HMDB0032027
     RDKit          3D
3-(2-Methylpropylidene)-3alpha,4-dihydro-1(3H)-isobenzofuranone
 28 29  0  0  0  0  0  0  0  0999 V2000
    2.6588   -1.5295    0.5345 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9372   -0.4196   -0.2251 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0969    0.2812   -1.0143 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4322    0.6302    0.6414 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1871    1.0030    0.6016 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2426    2.0394    1.4694 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5937    2.0877    1.6037 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3444    2.8463    2.2679 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0819    0.9790    0.7450 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2990    0.4650    0.6223 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5093   -0.6406   -0.2865 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5033   -1.1289   -0.9527 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1377   -0.6249   -0.8246 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9564    0.6106   -0.1483 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1791   -1.7020    1.5267 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6848   -2.4579   -0.0818 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7096   -1.2665    0.7460 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3316   -0.7817   -1.0345 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8042    1.2892   -1.3017 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3546   -0.2915   -1.9007 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9911    0.3509   -0.3698 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1526    1.1285    1.3631 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1055    0.8970    1.2152 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5132   -1.0372   -0.3888 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7223   -1.9816   -1.6546 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6320   -1.5066   -0.2614 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7532   -0.6723   -1.8932 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1252    1.4326   -0.9988 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  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
  3 19  1  0
  3 20  1  0
  3 21  1  0
  4 22  1  0
 10 23  1  0
 11 24  1  0
 12 25  1  0
 13 26  1  0
 13 27  1  0
 14 28  1  0
M  END


  Mrv0541 05061306182D          

 14 15  0  0  0  0            999 V2000
    1.1809   -1.3268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2428   -0.3707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8838    0.0709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4358   -0.5422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    0.8555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    2.1904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8838    2.9750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6538    1.5229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  2  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  8  1  1  0  0  0  0
  8  2  1  0  0  0  0
  8  7  1  0  0  0  0
  9  5  1  0  0  0  0
 10  6  2  0  0  0  0
 10  9  1  0  0  0  0
 11  7  2  0  0  0  0
 11  9  1  0  0  0  0
 12 10  1  0  0  0  0
 13 12  2  0  0  0  0
 14 11  1  0  0  0  0
 14 12  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0032027

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(C)\C=C1\OC(=O)C2=CC=CCC12

> <INCHI_IDENTIFIER>
InChI=1S/C12H14O2/c1-8(2)7-11-9-5-3-4-6-10(9)12(13)14-11/h3-4,6-9H,5H2,1-2H3/b11-7+

> <INCHI_KEY>
IVZVUDRUEPCTTL-YRNVUSSQSA-N

> <FORMULA>
C12H14O2

> <MOLECULAR_WEIGHT>
190.2384

> <EXACT_MASS>
190.099379692

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
20.952270219776338

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(3E)-3-(2-methylpropylidene)-1,3,3a,4-tetrahydro-2-benzofuran-1-one

> <ALOGPS_LOGP>
3.50

> <JCHEM_LOGP>
2.5431497930000004

> <ALOGPS_LOGS>
-2.82

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.487340808109604

> <JCHEM_PKA_STRONGEST_BASIC>
-7.011024390810591

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
58.33230000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.89e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3E)-3-(2-methylpropylidene)-3a,4-dihydro-2-benzofuran-1-one

> <JCHEM_VEBER_RULE>
1

$$$$

HMDB0032027
     RDKit          3D
3-(2-Methylpropylidene)-3alpha,4-dihydro-1(3H)-isobenzofuranone
 28 29  0  0  0  0  0  0  0  0999 V2000
    2.6588   -1.5295    0.5345 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9372   -0.4196   -0.2251 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0969    0.2812   -1.0143 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4322    0.6302    0.6414 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1871    1.0030    0.6016 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2426    2.0394    1.4694 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5937    2.0877    1.6037 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3444    2.8463    2.2679 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0819    0.9790    0.7450 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2990    0.4650    0.6223 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5093   -0.6406   -0.2865 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5033   -1.1289   -0.9527 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1377   -0.6249   -0.8246 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9564    0.6106   -0.1483 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1791   -1.7020    1.5267 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6848   -2.4579   -0.0818 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7096   -1.2665    0.7460 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3316   -0.7817   -1.0345 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8042    1.2892   -1.3017 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3546   -0.2915   -1.9007 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9911    0.3509   -0.3698 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1526    1.1285    1.3631 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1055    0.8970    1.2152 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5132   -1.0372   -0.3888 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7223   -1.9816   -1.6546 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6320   -1.5066   -0.2614 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7532   -0.6723   -1.8932 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1252    1.4326   -0.9988 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  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
  3 19  1  0
  3 20  1  0
  3 21  1  0
  4 22  1  0
 10 23  1  0
 11 24  1  0
 12 25  1  0
 13 26  1  0
 13 27  1  0
 14 28  1  0
M  END

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       2.204  -2.477   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.187  -0.692   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       6.258   2.073   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       6.258   3.613   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.924   1.303   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.924   4.383   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.650   0.132   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.680  -1.012   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       3.590   2.073   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       3.590   3.613   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.126   1.597   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.126   4.089   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       1.650   5.553   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0       1.220   2.843   0.000  0.00  0.00           O+0
CONECT    1    8                                                            
CONECT    2    8                                                            
CONECT    3    4    5                                                       
CONECT    4    3    6                                                       
CONECT    5    3    9                                                       
CONECT    6    4   10                                                       
CONECT    7    8   11                                                       
CONECT    8    1    2    7                                                  
CONECT    9    5   10   11                                                  
CONECT   10    6    9   12                                                  
CONECT   11    7    9   14                                                  
CONECT   12   10   13   14                                                  
CONECT   13   12                                                            
CONECT   14   11   12                                                       
MASTER        0    0    0    0    0    0    0    0   14    0   30    0
END

COMPND    HMDB0032027
HETATM    1  C1  UNL     1       2.659  -1.530   0.535  1.00  0.00           C  
HETATM    2  C2  UNL     1       1.937  -0.420  -0.225  1.00  0.00           C  
HETATM    3  C3  UNL     1       3.097   0.281  -1.014  1.00  0.00           C  
HETATM    4  C4  UNL     1       1.432   0.630   0.641  1.00  0.00           C  
HETATM    5  C5  UNL     1       0.187   1.003   0.602  1.00  0.00           C  
HETATM    6  O1  UNL     1      -0.243   2.039   1.469  1.00  0.00           O  
HETATM    7  C6  UNL     1      -1.594   2.088   1.604  1.00  0.00           C  
HETATM    8  O2  UNL     1      -2.344   2.846   2.268  1.00  0.00           O  
HETATM    9  C7  UNL     1      -2.082   0.979   0.745  1.00  0.00           C  
HETATM   10  C8  UNL     1      -3.299   0.465   0.622  1.00  0.00           C  
HETATM   11  C9  UNL     1      -3.509  -0.641  -0.287  1.00  0.00           C  
HETATM   12  C10 UNL     1      -2.503  -1.129  -0.953  1.00  0.00           C  
HETATM   13  C11 UNL     1      -1.138  -0.625  -0.825  1.00  0.00           C  
HETATM   14  C12 UNL     1      -0.956   0.611  -0.148  1.00  0.00           C  
HETATM   15  H1  UNL     1       2.179  -1.702   1.527  1.00  0.00           H  
HETATM   16  H2  UNL     1       2.685  -2.458  -0.082  1.00  0.00           H  
HETATM   17  H3  UNL     1       3.710  -1.267   0.746  1.00  0.00           H  
HETATM   18  H4  UNL     1       1.332  -0.782  -1.034  1.00  0.00           H  
HETATM   19  H5  UNL     1       2.804   1.289  -1.302  1.00  0.00           H  
HETATM   20  H6  UNL     1       3.355  -0.292  -1.901  1.00  0.00           H  
HETATM   21  H7  UNL     1       3.991   0.351  -0.370  1.00  0.00           H  
HETATM   22  H8  UNL     1       2.153   1.129   1.363  1.00  0.00           H  
HETATM   23  H9  UNL     1      -4.105   0.897   1.215  1.00  0.00           H  
HETATM   24  H10 UNL     1      -4.513  -1.037  -0.389  1.00  0.00           H  
HETATM   25  H11 UNL     1      -2.722  -1.982  -1.655  1.00  0.00           H  
HETATM   26  H12 UNL     1      -0.632  -1.507  -0.261  1.00  0.00           H  
HETATM   27  H13 UNL     1      -0.753  -0.672  -1.893  1.00  0.00           H  
HETATM   28  H14 UNL     1      -1.125   1.433  -0.999  1.00  0.00           H  
CONECT    1    2   15   16   17
CONECT    2    3    4   18
CONECT    3   19   20   21
CONECT    4    5    5   22
CONECT    5    6   14
CONECT    6    7
CONECT    7    8    8    9
CONECT    9   10   10   14
CONECT   10   11   23
CONECT   11   12   12   24
CONECT   12   13   25
CONECT   13   14   26   27
CONECT   14   28
END

HMDB0032027
     RDKit          3D
3-(2-Methylpropylidene)-3alpha,4-dihydro-1(3H)-isobenzofuranone
 28 29  0  0  0  0  0  0  0  0999 V2000
    2.6588   -1.5295    0.5345 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9372   -0.4196   -0.2251 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0969    0.2812   -1.0143 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4322    0.6302    0.6414 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1871    1.0030    0.6016 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2426    2.0394    1.4694 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5937    2.0877    1.6037 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3444    2.8463    2.2679 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0819    0.9790    0.7450 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2990    0.4650    0.6223 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5093   -0.6406   -0.2865 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5033   -1.1289   -0.9527 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1377   -0.6249   -0.8246 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9564    0.6106   -0.1483 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1791   -1.7020    1.5267 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6848   -2.4579   -0.0818 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7096   -1.2665    0.7460 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3316   -0.7817   -1.0345 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8042    1.2892   -1.3017 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3546   -0.2915   -1.9007 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9911    0.3509   -0.3698 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1526    1.1285    1.3631 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1055    0.8970    1.2152 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5132   -1.0372   -0.3888 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7223   -1.9816   -1.6546 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6320   -1.5066   -0.2614 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7532   -0.6723   -1.8932 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1252    1.4326   -0.9988 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  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
  3 19  1  0
  3 20  1  0
  3 21  1  0
  4 22  1  0
 10 23  1  0
 11 24  1  0
 12 25  1  0
 13 26  1  0
 13 27  1  0
 14 28  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
3-(2-Methylpropylidene)-3a,4-dihydro-1(3H)-isobenzofuranone	Generator
3-(2-Methylpropylidene)-3α,4-dihydro-1(3H)-isobenzofuranone	Generator
3-Isobutylidene-3a,4-dihydrophthalide	HMDB
6-(1-Hydroxy-3-methyl-1-butenyl)-1,3-cyclohexadiene-1-carboxylic acid g-lactone	HMDB

Chemical Formula

C₁₂H₁₄O₂

Average Molecular Weight

190.2384

Monoisotopic Molecular Weight

190.099379692

IUPAC Name

(3E)-3-(2-methylpropylidene)-1,3,3a,4-tetrahydro-2-benzofuran-1-one

Traditional Name

(3E)-3-(2-methylpropylidene)-3a,4-dihydro-2-benzofuran-1-one

CAS Registry Number

66983-88-8

SMILES

CC(C)\C=C1\OC(=O)C2=CC=CCC12

InChI Identifier

InChI=1S/C12H14O2/c1-8(2)7-11-9-5-3-4-6-10(9)12(13)14-11/h3-4,6-9H,5H2,1-2H3/b11-7+

InChI Key

IVZVUDRUEPCTTL-YRNVUSSQSA-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
Enol ester
Tetrahydrofuran
Enoate ester
Alpha,beta-unsaturated carboxylic ester
Carboxylic acid ester
Lactone
Carboxylic acid derivative
Monocarboxylic acid or derivatives
Oxacycle
Carbonyl group
Organooxygen compound
Hydrocarbon derivative
Organic oxygen compound
Organic oxide
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Membrane (HMDB: HMDB0032027)
Cell membrane (HMDB: HMDB0032027)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0032027)

Source

Endogenous

Endogenous (HMDB: HMDB0032027)

Plant

Plant (HMDB: HMDB0032027)

Exogenous

Food

Food (HMDB: HMDB0032027)

Herb and spice

Spice

Wild celery (FooDB: FOOD00015)

Vegetable

Stalk vegetable

Celery stalks (FooDB: FOOD00215)

Leaf vegetable

Green vegetables (FooDB: FOOD00872)

Process

Not Available

Role

Not Available

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	367.2 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.29 g/L	ALOGPS
logP	3.5	ALOGPS
logP	2.54	ChemAxon
logS	-2.8	ALOGPS
pKa (Strongest Acidic)	13.49	ChemAxon
pKa (Strongest Basic)	-7	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	1	ChemAxon
Refractivity	58.33 m³·mol⁻¹	ChemAxon
Polarizability	20.95 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
DarkChem	[M+H]+	147.318	31661259
DarkChem	[M-H]-	141.529	31661259
DeepCCS	[M-2H]-	178.488	30932474
DeepCCS	[M+Na]+	153.328	30932474
AllCCS	[M+H]+	141.6	32859911
AllCCS	[M+H-H2O]+	137.3	32859911
AllCCS	[M+NH4]+	145.6	32859911
AllCCS	[M+Na]+	146.8	32859911
AllCCS	[M-H]-	146.4	32859911
AllCCS	[M+Na-2H]-	146.8	32859911
AllCCS	[M+HCOO]-	147.3	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
3-(2-Methylpropylidene)-3alpha,4-dihydro-1(3H)-isobenzofuranone	CC(C)\C=C1\OC(=O)C2=CC=CCC12	2509.3	Standard polar	33892256
3-(2-Methylpropylidene)-3alpha,4-dihydro-1(3H)-isobenzofuranone	CC(C)\C=C1\OC(=O)C2=CC=CCC12	1607.8	Standard non polar	33892256
3-(2-Methylpropylidene)-3alpha,4-dihydro-1(3H)-isobenzofuranone	CC(C)\C=C1\OC(=O)C2=CC=CCC12	1659.5	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 3-(2-Methylpropylidene)-3alpha,4-dihydro-1(3H)-isobenzofuranone GC-MS (Non-derivatized) - 70eV, Positive	splash10-0a6u-5900000000-02bb34c6da1d0259410e	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-(2-Methylpropylidene)-3alpha,4-dihydro-1(3H)-isobenzofuranone GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-(2-Methylpropylidene)-3alpha,4-dihydro-1(3H)-isobenzofuranone 10V, Positive-QTOF	splash10-0006-2900000000-e26ddaf333bf26067aa7	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-(2-Methylpropylidene)-3alpha,4-dihydro-1(3H)-isobenzofuranone 20V, Positive-QTOF	splash10-0006-5900000000-6d599dd2b724c9301f88	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-(2-Methylpropylidene)-3alpha,4-dihydro-1(3H)-isobenzofuranone 40V, Positive-QTOF	splash10-0zi0-9100000000-52c2a9e060e09e805261	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-(2-Methylpropylidene)-3alpha,4-dihydro-1(3H)-isobenzofuranone 10V, Negative-QTOF	splash10-000i-0900000000-b8537fa522784f6c3514	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-(2-Methylpropylidene)-3alpha,4-dihydro-1(3H)-isobenzofuranone 20V, Negative-QTOF	splash10-000j-0900000000-a018d680b3be109de5bd	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-(2-Methylpropylidene)-3alpha,4-dihydro-1(3H)-isobenzofuranone 40V, Negative-QTOF	splash10-004m-5900000000-fb222880841a820fed16	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-(2-Methylpropylidene)-3alpha,4-dihydro-1(3H)-isobenzofuranone 10V, Positive-QTOF	splash10-0006-0900000000-b9a9ef3f24d5047ac5ec	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-(2-Methylpropylidene)-3alpha,4-dihydro-1(3H)-isobenzofuranone 20V, Positive-QTOF	splash10-052f-8900000000-add26aec26fbf130c746	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-(2-Methylpropylidene)-3alpha,4-dihydro-1(3H)-isobenzofuranone 40V, Positive-QTOF	splash10-0fb9-9100000000-89d0435e20f2024905f5	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-(2-Methylpropylidene)-3alpha,4-dihydro-1(3H)-isobenzofuranone 10V, Negative-QTOF	splash10-000i-0900000000-f778b0a41733b7c667b1	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-(2-Methylpropylidene)-3alpha,4-dihydro-1(3H)-isobenzofuranone 20V, Negative-QTOF	splash10-000i-1900000000-5a4ef39d4aba957c8a3c	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-(2-Methylpropylidene)-3alpha,4-dihydro-1(3H)-isobenzofuranone 40V, Negative-QTOF	splash10-004i-9600000000-db3ec1513ab8bb37aace	2021-09-25	Wishart Lab	View Spectrum

IR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted IR Spectrum	IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+)	2023-02-04	FELIX lab	View Spectrum
Predicted IR Spectrum	IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)	2023-02-04	FELIX lab	View Spectrum

Biological Properties

Cellular Locations

Membrane

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

FDB008726

KNApSAcK ID

Not Available

Chemspider ID

35013431

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

131751246

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1117601

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .

Showing metabocard for 3-(2-Methylpropylidene)-3alpha,4-dihydro-1(3H)-isobenzofuranone (HMDB0032027)

MOL for HMDB0032027 (3-(2-Methylpropylidene)-3alpha,4-dihydro-1(3H)-isobenzofuranone)

3D MOL for HMDB0032027 (3-(2-Methylpropylidene)-3alpha,4-dihydro-1(3H)-isobenzofuranone)

3D SDF for HMDB0032027 (3-(2-Methylpropylidene)-3alpha,4-dihydro-1(3H)-isobenzofuranone)

3D-SDF for HMDB0032027 (3-(2-Methylpropylidene)-3alpha,4-dihydro-1(3H)-isobenzofuranone)

PDB for HMDB0032027 (3-(2-Methylpropylidene)-3alpha,4-dihydro-1(3H)-isobenzofuranone)

3D PDB for HMDB0032027 (3-(2-Methylpropylidene)-3alpha,4-dihydro-1(3H)-isobenzofuranone)

SMILES for HMDB0032027 (3-(2-Methylpropylidene)-3alpha,4-dihydro-1(3H)-isobenzofuranone)

INCHI for HMDB0032027 (3-(2-Methylpropylidene)-3alpha,4-dihydro-1(3H)-isobenzofuranone)

Structure for HMDB0032027 (3-(2-Methylpropylidene)-3alpha,4-dihydro-1(3H)-isobenzofuranone)

3D Structure for HMDB0032027 (3-(2-Methylpropylidene)-3alpha,4-dihydro-1(3H)-isobenzofuranone)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra

IR Spectra