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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:44:43 UTC

Update Date

2023-02-21 17:21:09 UTC

HMDB ID

HMDB0031663

Secondary Accession Numbers

HMDB31663

Metabolite Identification

Common Name

3-(3-Methylbutylidene)-1(3H)-isobenzofuranone

Description

3-(3-Methylbutylidene)-1(3H)-isobenzofuranone belongs to the class of organic compounds known as isobenzofuranones. Isobenzofuranones are compounds containing a 2-benzofuran moiety that carries an oxo group at the 1 position. 3-(3-Methylbutylidene)-1(3H)-isobenzofuranone has been detected, but not quantified in, a few different foods, such as celery stalks (Apium graveolens var. dulce), green vegetables, and wild celeries (Apium graveolens). This could make 3-(3-methylbutylidene)-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-(3-Methylbutylidene)-1(3H)-isobenzofuranone.

Structure

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

HMDB0031663
     RDKit          3D
3-(3-Methylbutylidene)-1(3H)-isobenzofuranone
 29 30  0  0  0  0  0  0  0  0999 V2000
   -3.1487   -1.2781    0.0325 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8444    0.1088   -0.5052 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1011    0.9486   -0.4394 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7879    0.7627    0.3542 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5240   -0.0177    0.3681 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6206    0.4854   -0.0511 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8013    1.7859   -0.5531 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1464    1.9448   -0.8914 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5922    3.0194   -1.3683 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8686    0.7146   -0.6035 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1942    0.3857   -0.7636 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6352   -0.8739   -0.4063 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7083   -1.7599    0.1040 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3690   -1.4289    0.2663 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9411   -0.1676   -0.0944 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2733   -1.9146   -0.1868 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2600   -1.2404    1.1298 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0489   -1.6894   -0.4721 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5464    0.0313   -1.5621 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0207    0.3400   -0.4205 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1191    1.6906   -1.2852 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0934    1.5330    0.5072 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2039    0.8347    1.3864 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6304    1.8052    0.0137 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5288   -1.0345    0.7322 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9335    1.0805   -1.1663 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6614   -1.1527   -0.5216 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9970   -2.7710    0.4045 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6622   -2.1427    0.6690 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  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15  6  1  0
 15 10  1  0
  1 16  1  0
  1 17  1  0
  1 18  1  0
  2 19  1  0
  3 20  1  0
  3 21  1  0
  3 22  1  0
  4 23  1  0
  4 24  1  0
  5 25  1  0
 11 26  1  0
 12 27  1  0
 13 28  1  0
 14 29  1  0
M  END


  Mrv0541 05061306032D          

 15 16  0  0  0  0            999 V2000
   -0.9851   -1.0568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3739   -1.4984    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
    0.0768   -0.1006    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
   -0.1781   -0.8853    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  7  1  0  0  0  0
  9  1  1  0  0  0  0
  9  2  1  0  0  0  0
  9  7  1  0  0  0  0
 10  5  2  0  0  0  0
 11  6  2  0  0  0  0
 11 10  1  0  0  0  0
 12  8  2  0  0  0  0
 12 10  1  0  0  0  0
 13 11  1  0  0  0  0
 14 13  2  0  0  0  0
 15 12  1  0  0  0  0
 15 13  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0031663

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(C)C\C=C1/OC(=O)C2=CC=CC=C12

> <INCHI_IDENTIFIER>
InChI=1S/C13H14O2/c1-9(2)7-8-12-10-5-3-4-6-11(10)13(14)15-12/h3-6,8-9H,7H2,1-2H3/b12-8-

> <INCHI_KEY>
LLCYNDRFWDIIQS-WQLSENKSSA-N

> <FORMULA>
C13H14O2

> <MOLECULAR_WEIGHT>
202.2491

> <EXACT_MASS>
202.099379692

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
22.522971573755797

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(3Z)-3-(3-methylbutylidene)-1,3-dihydro-2-benzofuran-1-one

> <ALOGPS_LOGP>
3.97

> <JCHEM_LOGP>
3.310947324333334

> <ALOGPS_LOGS>
-3.65

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.059368492337618

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
60.824700000000014

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.49e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3Z)-3-(3-methylbutylidene)-2-benzofuran-1-one

> <JCHEM_VEBER_RULE>
1

$$$$

HMDB0031663
     RDKit          3D
3-(3-Methylbutylidene)-1(3H)-isobenzofuranone
 29 30  0  0  0  0  0  0  0  0999 V2000
   -3.1487   -1.2781    0.0325 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8444    0.1088   -0.5052 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1011    0.9486   -0.4394 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7879    0.7627    0.3542 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5240   -0.0177    0.3681 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6206    0.4854   -0.0511 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8013    1.7859   -0.5531 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1464    1.9448   -0.8914 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5922    3.0194   -1.3683 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8686    0.7146   -0.6035 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1942    0.3857   -0.7636 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6352   -0.8739   -0.4063 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7083   -1.7599    0.1040 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3690   -1.4289    0.2663 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9411   -0.1676   -0.0944 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2733   -1.9146   -0.1868 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2600   -1.2404    1.1298 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0489   -1.6894   -0.4721 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5464    0.0313   -1.5621 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0207    0.3400   -0.4205 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1191    1.6906   -1.2852 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0934    1.5330    0.5072 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2039    0.8347    1.3864 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6304    1.8052    0.0137 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5288   -1.0345    0.7322 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9335    1.0805   -1.1663 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6614   -1.1527   -0.5216 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9970   -2.7710    0.4045 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6622   -2.1427    0.6690 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  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15  6  1  0
 15 10  1  0
  1 16  1  0
  1 17  1  0
  1 18  1  0
  2 19  1  0
  3 20  1  0
  3 21  1  0
  3 22  1  0
  4 23  1  0
  4 24  1  0
  5 25  1  0
 11 26  1  0
 12 27  1  0
 13 28  1  0
 14 29  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      -1.839  -1.973   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.698  -2.797   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       0.143  -0.188   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.650   0.132   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.332  -1.653   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       3.590   2.073   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       3.590   3.613   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.126   1.597   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.126   4.089   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       1.650   5.553   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0       1.220   2.843   0.000  0.00  0.00           O+0
CONECT    1    9                                                            
CONECT    2    9                                                            
CONECT    3    4    5                                                       
CONECT    4    3    6                                                       
CONECT    5    3   10                                                       
CONECT    6    4   11                                                       
CONECT    7    8    9                                                       
CONECT    8    7   12                                                       
CONECT    9    1    2    7                                                  
CONECT   10    5   11   12                                                  
CONECT   11    6   10   13                                                  
CONECT   12    8   10   15                                                  
CONECT   13   11   14   15                                                  
CONECT   14   13                                                            
CONECT   15   12   13                                                       
MASTER        0    0    0    0    0    0    0    0   15    0   32    0
END

COMPND    HMDB0031663
HETATM    1  C1  UNL     1      -3.149  -1.278   0.033  1.00  0.00           C  
HETATM    2  C2  UNL     1      -2.844   0.109  -0.505  1.00  0.00           C  
HETATM    3  C3  UNL     1      -4.101   0.949  -0.439  1.00  0.00           C  
HETATM    4  C4  UNL     1      -1.788   0.763   0.354  1.00  0.00           C  
HETATM    5  C5  UNL     1      -0.524  -0.018   0.368  1.00  0.00           C  
HETATM    6  C6  UNL     1       0.621   0.485  -0.051  1.00  0.00           C  
HETATM    7  O1  UNL     1       0.801   1.786  -0.553  1.00  0.00           O  
HETATM    8  C7  UNL     1       2.146   1.945  -0.891  1.00  0.00           C  
HETATM    9  O2  UNL     1       2.592   3.019  -1.368  1.00  0.00           O  
HETATM   10  C8  UNL     1       2.869   0.715  -0.603  1.00  0.00           C  
HETATM   11  C9  UNL     1       4.194   0.386  -0.764  1.00  0.00           C  
HETATM   12  C10 UNL     1       4.635  -0.874  -0.406  1.00  0.00           C  
HETATM   13  C11 UNL     1       3.708  -1.760   0.104  1.00  0.00           C  
HETATM   14  C12 UNL     1       2.369  -1.429   0.266  1.00  0.00           C  
HETATM   15  C13 UNL     1       1.941  -0.168  -0.094  1.00  0.00           C  
HETATM   16  H1  UNL     1      -2.273  -1.915  -0.187  1.00  0.00           H  
HETATM   17  H2  UNL     1      -3.260  -1.240   1.130  1.00  0.00           H  
HETATM   18  H3  UNL     1      -4.049  -1.689  -0.472  1.00  0.00           H  
HETATM   19  H4  UNL     1      -2.546   0.031  -1.562  1.00  0.00           H  
HETATM   20  H5  UNL     1      -5.021   0.340  -0.420  1.00  0.00           H  
HETATM   21  H6  UNL     1      -4.119   1.691  -1.285  1.00  0.00           H  
HETATM   22  H7  UNL     1      -4.093   1.533   0.507  1.00  0.00           H  
HETATM   23  H8  UNL     1      -2.204   0.835   1.386  1.00  0.00           H  
HETATM   24  H9  UNL     1      -1.630   1.805   0.014  1.00  0.00           H  
HETATM   25  H10 UNL     1      -0.529  -1.034   0.732  1.00  0.00           H  
HETATM   26  H11 UNL     1       4.933   1.080  -1.166  1.00  0.00           H  
HETATM   27  H12 UNL     1       5.661  -1.153  -0.522  1.00  0.00           H  
HETATM   28  H13 UNL     1       3.997  -2.771   0.405  1.00  0.00           H  
HETATM   29  H14 UNL     1       1.662  -2.143   0.669  1.00  0.00           H  
CONECT    1    2   16   17   18
CONECT    2    3    4   19
CONECT    3   20   21   22
CONECT    4    5   23   24
CONECT    5    6    6   25
CONECT    6    7   15
CONECT    7    8
CONECT    8    9    9   10
CONECT   10   11   11   15
CONECT   11   12   26
CONECT   12   13   13   27
CONECT   13   14   28
CONECT   14   15   15   29
END

HMDB0031663
     RDKit          3D
3-(3-Methylbutylidene)-1(3H)-isobenzofuranone
 29 30  0  0  0  0  0  0  0  0999 V2000
   -3.1487   -1.2781    0.0325 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8444    0.1088   -0.5052 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1011    0.9486   -0.4394 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7879    0.7627    0.3542 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5240   -0.0177    0.3681 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6206    0.4854   -0.0511 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8013    1.7859   -0.5531 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1464    1.9448   -0.8914 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5922    3.0194   -1.3683 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8686    0.7146   -0.6035 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1942    0.3857   -0.7636 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6352   -0.8739   -0.4063 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7083   -1.7599    0.1040 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3690   -1.4289    0.2663 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9411   -0.1676   -0.0944 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2733   -1.9146   -0.1868 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2600   -1.2404    1.1298 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0489   -1.6894   -0.4721 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5464    0.0313   -1.5621 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0207    0.3400   -0.4205 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1191    1.6906   -1.2852 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0934    1.5330    0.5072 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2039    0.8347    1.3864 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6304    1.8052    0.0137 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5288   -1.0345    0.7322 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9335    1.0805   -1.1663 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6614   -1.1527   -0.5216 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9970   -2.7710    0.4045 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6622   -2.1427    0.6690 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  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15  6  1  0
 15 10  1  0
  1 16  1  0
  1 17  1  0
  1 18  1  0
  2 19  1  0
  3 20  1  0
  3 21  1  0
  3 22  1  0
  4 23  1  0
  4 24  1  0
  5 25  1  0
 11 26  1  0
 12 27  1  0
 13 28  1  0
 14 29  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
3-Isovalidenephthalide	HMDB

Chemical Formula

C₁₃H₁₄O₂

Average Molecular Weight

202.2491

Monoisotopic Molecular Weight

202.099379692

IUPAC Name

(3Z)-3-(3-methylbutylidene)-1,3-dihydro-2-benzofuran-1-one

Traditional Name

(3Z)-3-(3-methylbutylidene)-2-benzofuran-1-one

CAS Registry Number

Not Available

SMILES

CC(C)C\C=C1/OC(=O)C2=CC=CC=C12

InChI Identifier

InChI=1S/C13H14O2/c1-9(2)7-8-12-10-5-3-4-6-11(10)13(14)15-12/h3-6,8-9H,7H2,1-2H3/b12-8-

InChI Key

LLCYNDRFWDIIQS-WQLSENKSSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as isobenzofuranones. Isobenzofuranones are compounds containing a 2-benzofuran moiety that carries an oxo group at the 1 position.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Isocoumarans

Sub Class

Isobenzofuranones

Direct Parent

Isobenzofuranones

Alternative Parents

Substituents

Isobenzofuranone
Benzenoid
Enol ester
Lactone
Carboxylic acid ester
Oxacycle
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Membrane (HMDB: HMDB0031663)
Cell membrane (HMDB: HMDB0031663)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0031663)

Source

Endogenous

Endogenous (HMDB: HMDB0031663)

Plant

Plant (HMDB: HMDB0031663)

Exogenous

Food

Food (HMDB: HMDB0031663)

Herb and spice

Spice

Wild celery (FooDB: FOOD00015)

Vegetable

Stalk vegetable

Celery stalks (FooDB: FOOD00215)

Leaf vegetable

Green vegetables (FooDB: FOOD00872)

Exogenous (HMDB: HMDB0031663)

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	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.045 g/L	ALOGPS
logP	3.97	ALOGPS
logP	3.31	ChemAxon
logS	-3.6	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	2	ChemAxon
Refractivity	60.82 m³·mol⁻¹	ChemAxon
Polarizability	22.52 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]+	150.896	31661259
DarkChem	[M-H]-	148.017	31661259
DeepCCS	[M-2H]-	181.951	30932474
DeepCCS	[M+Na]+	157.165	30932474
AllCCS	[M+H]+	144.4	32859911
AllCCS	[M+H-H2O]+	140.2	32859911
AllCCS	[M+NH4]+	148.3	32859911
AllCCS	[M+Na]+	149.5	32859911
AllCCS	[M-H]-	149.6	32859911
AllCCS	[M+Na-2H]-	149.8	32859911
AllCCS	[M+HCOO]-	150.1	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.	8.6 minutes	32390414
Predicted by Siyang on May 30, 2022	17.7729 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	0.87 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	2757.5 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	579.6 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	223.6 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	375.6 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	396.2 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	752.1 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	872.9 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	99.7 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	1458.2 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	555.2 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	1644.5 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	496.4 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	561.5 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	528.1 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	498.9 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	52.0 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
3-(3-Methylbutylidene)-1(3H)-isobenzofuranone	CC(C)C\C=C1/OC(=O)C2=CC=CC=C12	2697.2	Standard polar	33892256
3-(3-Methylbutylidene)-1(3H)-isobenzofuranone	CC(C)C\C=C1/OC(=O)C2=CC=CC=C12	1700.7	Standard non polar	33892256
3-(3-Methylbutylidene)-1(3H)-isobenzofuranone	CC(C)C\C=C1/OC(=O)C2=CC=CC=C12	1771.2	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-(3-Methylbutylidene)-1(3H)-isobenzofuranone GC-MS (Non-derivatized) - 70eV, Positive	splash10-052f-9800000000-d901dd1b9529e507646b	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-(3-Methylbutylidene)-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-(3-Methylbutylidene)-1(3H)-isobenzofuranone 10V, Positive-QTOF	splash10-0udi-3190000000-75c50d84aa10ccee034c	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-(3-Methylbutylidene)-1(3H)-isobenzofuranone 20V, Positive-QTOF	splash10-0zfr-9770000000-bc533cf60f391c953152	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-(3-Methylbutylidene)-1(3H)-isobenzofuranone 40V, Positive-QTOF	splash10-0pvi-9200000000-0cf029cfe2a7b5da9483	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-(3-Methylbutylidene)-1(3H)-isobenzofuranone 10V, Negative-QTOF	splash10-0udi-0290000000-89e9972e0e0db89157ef	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-(3-Methylbutylidene)-1(3H)-isobenzofuranone 20V, Negative-QTOF	splash10-0pb9-0950000000-d0a69c75f1c214ca16d6	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-(3-Methylbutylidene)-1(3H)-isobenzofuranone 40V, Negative-QTOF	splash10-0a4i-1900000000-d48d8d55e18191889aee	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-(3-Methylbutylidene)-1(3H)-isobenzofuranone 10V, Positive-QTOF	splash10-0udi-0190000000-a1d0127f2d9b0c4bd4a0	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-(3-Methylbutylidene)-1(3H)-isobenzofuranone 20V, Positive-QTOF	splash10-0uds-2940000000-72ac6d8941f576417908	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-(3-Methylbutylidene)-1(3H)-isobenzofuranone 40V, Positive-QTOF	splash10-016r-9600000000-7c18385c3c42e2f2231e	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-(3-Methylbutylidene)-1(3H)-isobenzofuranone 10V, Negative-QTOF	splash10-0ue9-0790000000-a6c9d6d5fffec1462732	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-(3-Methylbutylidene)-1(3H)-isobenzofuranone 20V, Negative-QTOF	splash10-0udi-0490000000-6537978e2b6f1a3726a7	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-(3-Methylbutylidene)-1(3H)-isobenzofuranone 40V, Negative-QTOF	splash10-0a4i-1900000000-85c3fbc70fc5acd99ef1	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

FDB008323

KNApSAcK ID

Not Available

Chemspider ID

9053492

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

10878223

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

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-(3-Methylbutylidene)-1(3H)-isobenzofuranone (HMDB0031663)

MOL for HMDB0031663 (3-(3-Methylbutylidene)-1(3H)-isobenzofuranone)

3D MOL for HMDB0031663 (3-(3-Methylbutylidene)-1(3H)-isobenzofuranone)

3D SDF for HMDB0031663 (3-(3-Methylbutylidene)-1(3H)-isobenzofuranone)

3D-SDF for HMDB0031663 (3-(3-Methylbutylidene)-1(3H)-isobenzofuranone)

PDB for HMDB0031663 (3-(3-Methylbutylidene)-1(3H)-isobenzofuranone)

3D PDB for HMDB0031663 (3-(3-Methylbutylidene)-1(3H)-isobenzofuranone)

SMILES for HMDB0031663 (3-(3-Methylbutylidene)-1(3H)-isobenzofuranone)

INCHI for HMDB0031663 (3-(3-Methylbutylidene)-1(3H)-isobenzofuranone)

Structure for HMDB0031663 (3-(3-Methylbutylidene)-1(3H)-isobenzofuranone)

3D Structure for HMDB0031663 (3-(3-Methylbutylidene)-1(3H)-isobenzofuranone)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra

IR Spectra