Jump To Section:

Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References XML

Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 22:59:10 UTC

Update Date

2021-09-26 23:17:50 UTC

HMDB ID

HMDB0259970

Secondary Accession Numbers

None

Metabolite Identification

Common Name

3-Butylidene-4,5-dihydrophthalide

Description

3-butylidene-1,3,4,5-tetrahydro-2-benzofuran-1-one belongs to the class of organic compounds known as isobenzofurans. These are organic aromatic compounds containing an isobenzofuran moiety. Based on a literature review very few articles have been published on 3-butylidene-1,3,4,5-tetrahydro-2-benzofuran-1-one. This compound has been identified in human blood as reported by (PMID: 31557052 ). 3-butylidene-4,5-dihydrophthalide is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 3-Butylidene-4,5-dihydrophthalide is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.

Structure

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

HMDB0259970
     RDKit          3D
3-Butylidene-4,5-dihydrophthalide
 28 29  0  0  0  0  0  0  0  0999 V2000
    4.6921   -0.2916   -0.0619 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2792   -0.7358    0.1724 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3869    0.0135   -0.8120 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9937   -0.4021   -0.6056 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0344    0.4763   -0.2623 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2155    1.8317   -0.0645 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9883    2.4255    0.2784 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2321    3.6329    0.5355 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9684    1.3173    0.2827 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3728    0.1857   -0.0315 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0486   -1.1268   -0.1232 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4975   -1.1133    0.1684 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0766    0.1867    0.5085 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4059    1.3054    0.5677 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2217   -1.0195   -0.6936 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6803    0.7293   -0.5214 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1726   -0.1731    0.9303 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1778   -1.8159    0.0011 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9109   -0.4793    1.1777 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4931    1.0933   -0.7219 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7158   -0.3391   -1.8279 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7498   -1.4466   -0.7372 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8551   -1.5111   -1.1649 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4856   -1.8290    0.5400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0633   -1.5132   -0.7085 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7083   -1.8444    0.9982 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1448    0.2013    0.7243 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8765    2.2419    0.8234 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  2  3
  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  1  0
 12 13  1  0
 13 14  2  0
 10  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
 11 23  1  0
 11 24  1  0
 12 25  1  0
 12 26  1  0
 13 27  1  0
 14 28  1  0
M  END


  Mrv1533004191522062D          

 14 15  0  0  0  0            999 V2000
   -2.2673    1.8818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4604    1.7103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2054    0.9256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3984    0.7541    0.0000 C   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  0  0  0  0  0  0  0  0  0  0
   -0.3984   -2.1500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411   -0.2854    0.0000 C   0  0  0  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
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  4  3  1  4  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  2  0  0  0  0
  5 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
  9 14  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0259970

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCC=C1OC(=O)C2=C1CCC=C2

> <INCHI_IDENTIFIER>
InChI=1S/C12H14O2/c1-2-3-8-11-9-6-4-5-7-10(9)12(13)14-11/h5,7-8H,2-4,6H2,1H3

> <INCHI_KEY>
IQVQXVFMNOFTMU-UHFFFAOYSA-N

> <FORMULA>
C12H14O2

> <MOLECULAR_WEIGHT>
190.242

> <EXACT_MASS>
190.099379691

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
28

> <JCHEM_AVERAGE_POLARIZABILITY>
21.41854046754161

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-butylidene-1,3,4,5-tetrahydro-2-benzofuran-1-one

> <ALOGPS_LOGP>
3.48

> <JCHEM_LOGP>
2.7349952670000004

> <ALOGPS_LOGS>
-2.58

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.084769885719521

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
58.04110000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.02e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-butylidene-4,5-dihydro-2-benzofuran-1-one

> <JCHEM_VEBER_RULE>
1

$$$$

HMDB0259970
     RDKit          3D
3-Butylidene-4,5-dihydrophthalide
 28 29  0  0  0  0  0  0  0  0999 V2000
    4.6921   -0.2916   -0.0619 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2792   -0.7358    0.1724 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3869    0.0135   -0.8120 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9937   -0.4021   -0.6056 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0344    0.4763   -0.2623 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2155    1.8317   -0.0645 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9883    2.4255    0.2784 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2321    3.6329    0.5355 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9684    1.3173    0.2827 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3728    0.1857   -0.0315 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0486   -1.1268   -0.1232 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4975   -1.1133    0.1684 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0766    0.1867    0.5085 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4059    1.3054    0.5677 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2217   -1.0195   -0.6936 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6803    0.7293   -0.5214 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1726   -0.1731    0.9303 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1778   -1.8159    0.0011 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9109   -0.4793    1.1777 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4931    1.0933   -0.7219 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7158   -0.3391   -1.8279 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7498   -1.4466   -0.7372 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8551   -1.5111   -1.1649 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4856   -1.8290    0.5400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0633   -1.5132   -0.7085 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7083   -1.8444    0.9982 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1448    0.2013    0.7243 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8765    2.2419    0.8234 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  2  3
  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  1  0
 12 13  1  0
 13 14  2  0
 10  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
 11 23  1  0
 11 24  1  0
 12 25  1  0
 12 26  1  0
 13 27  1  0
 14 28  1  0
M  END

HEADER    PROTEIN                                 19-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-APR-15         0                                  
HETATM    1  C   UNK     0      -4.232   3.513   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -2.726   3.192   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -2.250   1.728   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.744   1.408   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.268  -0.057   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      -1.173  -1.303   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0      -0.268  -2.549   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      -0.744  -4.013   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       1.197  -2.073   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.197  -0.533   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.530   0.237   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       3.864  -0.533   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       3.864  -2.073   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.530  -2.843   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6   10                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10   14                                                  
CONECT   10    9    5   11                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13    9                                                       
MASTER        0    0    0    0    0    0    0    0   14    0   30    0
END

COMPND    HMDB0259970
HETATM    1  C1  UNL     1       4.692  -0.292  -0.062  1.00  0.00           C  
HETATM    2  C2  UNL     1       3.279  -0.736   0.172  1.00  0.00           C  
HETATM    3  C3  UNL     1       2.387   0.013  -0.812  1.00  0.00           C  
HETATM    4  C4  UNL     1       0.994  -0.402  -0.606  1.00  0.00           C  
HETATM    5  C5  UNL     1       0.034   0.476  -0.262  1.00  0.00           C  
HETATM    6  O1  UNL     1       0.215   1.832  -0.065  1.00  0.00           O  
HETATM    7  C6  UNL     1      -0.988   2.426   0.278  1.00  0.00           C  
HETATM    8  O2  UNL     1      -1.232   3.633   0.536  1.00  0.00           O  
HETATM    9  C7  UNL     1      -1.968   1.317   0.283  1.00  0.00           C  
HETATM   10  C8  UNL     1      -1.373   0.186  -0.032  1.00  0.00           C  
HETATM   11  C9  UNL     1      -2.049  -1.127  -0.123  1.00  0.00           C  
HETATM   12  C10 UNL     1      -3.498  -1.113   0.168  1.00  0.00           C  
HETATM   13  C11 UNL     1      -4.077   0.187   0.508  1.00  0.00           C  
HETATM   14  C12 UNL     1      -3.406   1.305   0.568  1.00  0.00           C  
HETATM   15  H1  UNL     1       5.222  -1.020  -0.694  1.00  0.00           H  
HETATM   16  H2  UNL     1       4.680   0.729  -0.521  1.00  0.00           H  
HETATM   17  H3  UNL     1       5.173  -0.173   0.930  1.00  0.00           H  
HETATM   18  H4  UNL     1       3.178  -1.816   0.001  1.00  0.00           H  
HETATM   19  H5  UNL     1       2.911  -0.479   1.178  1.00  0.00           H  
HETATM   20  H6  UNL     1       2.493   1.093  -0.722  1.00  0.00           H  
HETATM   21  H7  UNL     1       2.716  -0.339  -1.828  1.00  0.00           H  
HETATM   22  H8  UNL     1       0.750  -1.447  -0.737  1.00  0.00           H  
HETATM   23  H9  UNL     1      -1.855  -1.511  -1.165  1.00  0.00           H  
HETATM   24  H10 UNL     1      -1.486  -1.829   0.540  1.00  0.00           H  
HETATM   25  H11 UNL     1      -4.063  -1.513  -0.709  1.00  0.00           H  
HETATM   26  H12 UNL     1      -3.708  -1.844   0.998  1.00  0.00           H  
HETATM   27  H13 UNL     1      -5.145   0.201   0.724  1.00  0.00           H  
HETATM   28  H14 UNL     1      -3.877   2.242   0.823  1.00  0.00           H  
CONECT    1    2   15   16   17
CONECT    2    3   18   19
CONECT    3    4   20   21
CONECT    4    5    5   22
CONECT    5    6   10
CONECT    6    7
CONECT    7    8    8    9
CONECT    9   10   10   14
CONECT   10   11
CONECT   11   12   23   24
CONECT   12   13   25   26
CONECT   13   14   14   27
CONECT   14   28
END

HMDB0259970
     RDKit          3D
3-Butylidene-4,5-dihydrophthalide
 28 29  0  0  0  0  0  0  0  0999 V2000
    4.6921   -0.2916   -0.0619 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2792   -0.7358    0.1724 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3869    0.0135   -0.8120 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9937   -0.4021   -0.6056 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0344    0.4763   -0.2623 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2155    1.8317   -0.0645 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9883    2.4255    0.2784 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2321    3.6329    0.5355 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9684    1.3173    0.2827 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3728    0.1857   -0.0315 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0486   -1.1268   -0.1232 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4975   -1.1133    0.1684 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0766    0.1867    0.5085 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4059    1.3054    0.5677 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2217   -1.0195   -0.6936 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6803    0.7293   -0.5214 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1726   -0.1731    0.9303 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1778   -1.8159    0.0011 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9109   -0.4793    1.1777 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4931    1.0933   -0.7219 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7158   -0.3391   -1.8279 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7498   -1.4466   -0.7372 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8551   -1.5111   -1.1649 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4856   -1.8290    0.5400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0633   -1.5132   -0.7085 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7083   -1.8444    0.9982 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1448    0.2013    0.7243 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8765    2.2419    0.8234 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  2  3
  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  1  0
 12 13  1  0
 13 14  2  0
 10  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
 11 23  1  0
 11 24  1  0
 12 25  1  0
 12 26  1  0
 13 27  1  0
 14 28  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Ligustilide	MeSH
Ligustilide, (e)-isomer	MeSH
Ligustilide, (Z)-isomer	MeSH

Chemical Formula

C₁₂H₁₄O₂

Average Molecular Weight

190.242

Monoisotopic Molecular Weight

190.099379691

IUPAC Name

3-butylidene-1,3,4,5-tetrahydro-2-benzofuran-1-one

Traditional Name

3-butylidene-4,5-dihydro-2-benzofuran-1-one

CAS Registry Number

Not Available

SMILES

CCCC=C1OC(=O)C2=C1CCC=C2

InChI Identifier

InChI=1S/C12H14O2/c1-2-3-8-11-9-6-4-5-7-10(9)12(13)14-11/h5,7-8H,2-4,6H2,1H3

InChI Key

IQVQXVFMNOFTMU-UHFFFAOYSA-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
2-furanone
Dihydrofuran
Enol ester
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Carboxylic acid ester
Lactone
Carboxylic acid derivative
Oxacycle
Monocarboxylic acid or derivatives
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Organooxygen compound
Carbonyl group
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

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
logP	3.48	ALOGPS
logP	2.73	ChemAxon
logS	-2.6	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	58.04 m³·mol⁻¹	ChemAxon
Polarizability	21.42 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]+	143.551	32859911
AllCCS	[M+H-H2O]+	139.285	32859911
AllCCS	[M+Na]+	148.67	32859911
AllCCS	[M+NH4]+	147.524	32859911
AllCCS	[M-H]-	147.805	32859911
AllCCS	[M+Na-2H]-	148.201	32859911
AllCCS	[M+HCOO]-	148.732	32859911
DeepCCS	[M+H]+	146.152	30932474
DeepCCS	[M-H]-	143.498	30932474
DeepCCS	[M-2H]-	179.422	30932474
DeepCCS	[M+Na]+	154.96	30932474

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
3-Butylidene-4,5-dihydrophthalide	CCCC=C1OC(=O)C2=C1CCC=C2	2643.3	Standard polar	33892256
3-Butylidene-4,5-dihydrophthalide	CCCC=C1OC(=O)C2=C1CCC=C2	1752.7	Standard non polar	33892256
3-Butylidene-4,5-dihydrophthalide	CCCC=C1OC(=O)C2=C1CCC=C2	1729.3	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-Butylidene-4,5-dihydrophthalide GC-MS (Non-derivatized) - 70eV, Positive	splash10-004l-6900000000-19a1ca647a7e0491d8e1	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-Butylidene-4,5-dihydrophthalide GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	31557052	details

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

Not Available

KNApSAcK ID

Not Available

Chemspider ID

461606

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

529865

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

Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]

Showing metabocard for 3-Butylidene-4,5-dihydrophthalide (HMDB0259970)

MOL for HMDB0259970 (3-Butylidene-4,5-dihydrophthalide)

3D MOL for HMDB0259970 (3-Butylidene-4,5-dihydrophthalide)

3D SDF for HMDB0259970 (3-Butylidene-4,5-dihydrophthalide)

3D-SDF for HMDB0259970 (3-Butylidene-4,5-dihydrophthalide)

PDB for HMDB0259970 (3-Butylidene-4,5-dihydrophthalide)

3D PDB for HMDB0259970 (3-Butylidene-4,5-dihydrophthalide)

SMILES for HMDB0259970 (3-Butylidene-4,5-dihydrophthalide)

INCHI for HMDB0259970 (3-Butylidene-4,5-dihydrophthalide)

Structure for HMDB0259970 (3-Butylidene-4,5-dihydrophthalide)

3D Structure for HMDB0259970 (3-Butylidene-4,5-dihydrophthalide)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra